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Sample records for two-dimensional tight-binding electrons

  1. Energy spectrum of two-dimensional tight-binding electrons in a spatially varying magnetic field

    International Nuclear Information System (INIS)

    Oh, G.Y.; Lee, M.H.

    1996-01-01

    The electronic energy spectrum of a two-dimensional lattice in a spatially varying magnetic field is studied within the framework of the tight-binding model by using the scheme of the transfer matrix. It is found that, in comparison with the case of a uniform magnetic field, the energy spectrum exhibits more complicated behavior; band broadening (or gap closing) and band splitting (or gap opening) occur depending on characteristic parameters of the lattice. The origin of these phenomena lies in the existence of direct touching and indirect overlapping between neighboring subbands. Dependence of direct touching and indirect overlapping, and thus the electronic band structure together with the density of states, on characteristic parameters of the lattice is elucidated in detail. copyright 1996 The American Physical Society

  2. Tight-binding model of the photosystem II reaction center: application to two-dimensional electronic spectroscopy

    Science.gov (United States)

    Gelzinis, Andrius; Valkunas, Leonas; Fuller, Franklin D.; Ogilvie, Jennifer P.; Mukamel, Shaul; Abramavicius, Darius

    2013-07-01

    We propose an optimized tight-binding electron-hole model of the photosystem II (PSII) reaction center (RC). Our model incorporates two charge separation pathways and spatial correlations of both static disorder and fast fluctuations of energy levels. It captures the main experimental features observed in time-resolved two-dimensional (2D) optical spectra at 77 K: peak pattern, lineshapes and time traces. Analysis of 2D spectra kinetics reveals that specific regions of the 2D spectra of the PSII RC are sensitive to the charge transfer states. We find that the energy disorder of two peripheral chlorophylls is four times larger than the other RC pigments.

  3. Tight-binding model of the photosystem II reaction center: application to two-dimensional electronic spectroscopy

    International Nuclear Information System (INIS)

    Gelzinis, Andrius; Valkunas, Leonas; Abramavicius, Darius; Fuller, Franklin D; Ogilvie, Jennifer P; Mukamel, Shaul

    2013-01-01

    We propose an optimized tight-binding electron–hole model of the photosystem II (PSII) reaction center (RC). Our model incorporates two charge separation pathways and spatial correlations of both static disorder and fast fluctuations of energy levels. It captures the main experimental features observed in time-resolved two-dimensional (2D) optical spectra at 77 K: peak pattern, lineshapes and time traces. Analysis of 2D spectra kinetics reveals that specific regions of the 2D spectra of the PSII RC are sensitive to the charge transfer states. We find that the energy disorder of two peripheral chlorophylls is four times larger than the other RC pigments. (paper)

  4. Tight binding electronic band structure calculation of achiral boron nitride single wall nanotubes

    International Nuclear Information System (INIS)

    Saxena, Prapti; Sanyal, Sankar P

    2006-01-01

    In this paper we report the Tight-Binding method, for the electronic structure calculations of achiral single wall Boron Nitride nanotubes. We have used the contribution of π electron only to define the electronic band structure for the solid. The Zone-folding method is used for the Brillouin Zone definition. Calculation of tight binding model parameters is done by fitting them to available experimental results of two-dimensional hexagonal monolayers of Boron Nitride. It has been found that all the boron nitride nanotubes (both zigzag and armchair) are constant gap semiconductors with a band gap of 5.27eV. All zigzag BNNTs are found to be direct gap semiconductors while all armchair nanotubes are indirect gap semiconductors. (author)

  5. LDA+U and tight-binding electronic structure of InN nanowires

    Science.gov (United States)

    Molina-Sánchez, A.; García-Cristóbal, A.; Cantarero, A.; Terentjevs, A.; Cicero, G.

    2010-10-01

    In this paper we employ a combined ab initio and tight-binding approach to obtain the electronic and optical properties of hydrogenated Indium nitride (InN) nanowires. We first discuss InN band structure for the wurtzite structure calculated at the LDA+U level and use this information to extract the parameters needed for an empirical tight-binging implementation. These parameters are then employed to calculate the electronic and optical properties of InN nanowires in a diameter range that would not be affordable by ab initio techniques. The reliability of the large nanowires results is assessed by explicitly comparing the electronic structure of a small diameter wire studied both at LDA+U and tight-binding level.

  6. Tight-binding electrons on triangular and kagome lattices under staggered modulated magnetic fields: quantum Hall effects and Hofstadter butterflies

    International Nuclear Information System (INIS)

    Li Juan; Wang Yifei; Gong Changde

    2011-01-01

    We consider the tight-binding models of electrons on a two-dimensional triangular lattice and kagome lattice under staggered modulated magnetic fields. Such fields have two components: a uniform-flux part with strength φ, and a staggered-flux part with strength Δφ. Various properties of the Hall conductances and Hofstadter butterflies are studied. When φ is fixed, variation of Δφ leads to the quantum Hall transitions and Chern numbers of Landau subbands being redistributed between neighboring pairs. The energy spectra with nonzero Δφs have similar fractal structures but quite different energy gaps compared with the original Hofstadter butterflies of Δφ = 0. Moreover, the fan-like structure of Landau levels in the low magnetic field region is also modified appreciably by Δφ.

  7. Tight-binding electrons on triangular and kagome lattices under staggered modulated magnetic fields: quantum Hall effects and Hofstadter butterflies

    Energy Technology Data Exchange (ETDEWEB)

    Li Juan; Wang Yifei; Gong Changde, E-mail: yfwang_nju@hotmail.com [Center for Statistical and Theoretical Condensed Matter Physics, and Department of Physics, Zhejiang Normal University, Jinhua 321004 (China)

    2011-04-20

    We consider the tight-binding models of electrons on a two-dimensional triangular lattice and kagome lattice under staggered modulated magnetic fields. Such fields have two components: a uniform-flux part with strength {phi}, and a staggered-flux part with strength {Delta}{phi}. Various properties of the Hall conductances and Hofstadter butterflies are studied. When {phi} is fixed, variation of {Delta}{phi} leads to the quantum Hall transitions and Chern numbers of Landau subbands being redistributed between neighboring pairs. The energy spectra with nonzero {Delta}{phi}s have similar fractal structures but quite different energy gaps compared with the original Hofstadter butterflies of {Delta}{phi} = 0. Moreover, the fan-like structure of Landau levels in the low magnetic field region is also modified appreciably by {Delta}{phi}.

  8. Atomic and electronic structures of a-SiC:H from tight-binding molecular dynamics

    CERN Document Server

    Ivashchenko, V I; Shevchenko, V I; Ivashchenko, L A; Rusakov, G V

    2003-01-01

    The atomic and electronic properties of amorphous unhydrogenated (a-SiC) and hydrogenated (a-SiC:H) silicon carbides are studied using an sp sup 3 s sup * tight-binding force model with molecular dynamics simulations. The parameters of a repulsive pairwise potential are determined from ab initio pseudopotential calculations. Both carbides are generated from dilute vapours condensed from high temperature, with post-annealing at low temperature for a-SiC:H. A plausible model for the inter-atomic correlations and electronic states in a-SiC:H is suggested. According to this model, the formation of the amorphous network is weakly sensitive to the presence of hydrogen. Hydrogen passivates effectively only the weak bonds of threefold-coordinated atoms. Chemical ordering is very much affected by the cooling rate and the structure of the high-temperature vapour. The as-computed characteristics are in rather good agreement with the results for a-SiC and a-Si:H from ab initio calculations.

  9. Tuning the electronic properties of gated multilayer phosphorene: A self-consistent tight-binding study

    Science.gov (United States)

    Li, L. L.; Partoens, B.; Peeters, F. M.

    2018-04-01

    By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the charge densities on the different phosphorene layers. We find charge density and screening anomalies in single-gated multilayer phosphorene and electron-hole bilayers in dual-gated multilayer phosphorene. Due to the unique puckered lattice structure, both intralayer and interlayer charge screenings are important in gated multilayer phosphorene. We find that the electric-field tuning of the band structure of multilayer phosphorene is distinctively different in the presence and absence of charge screening. For instance, it is shown that the unscreened band gap of multilayer phosphorene decreases dramatically with increasing electric-field strength. However, in the presence of charge screening, the magnitude of this band-gap decrease is significantly reduced and the reduction depends strongly on the number of phosphorene layers. Our theoretical results of the band-gap tuning are compared with recent experiments and good agreement is found.

  10. Time-dependent density-functional tight-binding method with the third-order expansion of electron density.

    Science.gov (United States)

    Nishimoto, Yoshio

    2015-09-07

    We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.

  11. Multi-band tight-binding calculation of electronic transport in Fe/trans-polyacetylene/Fe tunnel junctions

    International Nuclear Information System (INIS)

    Abedi Ravan, B

    2012-01-01

    In this paper, the electronic transport characteristics of Fe/trans-polyacetylene/Fe magnetic tunnel junctions (MTJs) are investigated using multi-band tight-binding calculations within the framework of nonequilibrium Green function theory. A CH 2 radical is added to different positions on the polymer chain and its effects on the tunnelling magnetoresistance of the MTJ are studied. The ferromagnetic electrodes are assumed to be single-band and their tight-binding parameters are chosen in such a way as to simulate the ab initio density functional calculations of the band structure of bcc-Fe along its [001] crystallographic direction. In building the Hamiltonian of the trans-polyacetylene (t-PA) chain, we have assumed an s orbital on the H atoms and one s and three p(p x ,p y ,p z ) orbitals on the C atoms, and the dimerization effects are taken into account. It is found that moving the radical out of the centre of the polymer chain enhances the tunnelling magnetoresistance of the MTJ.

  12. First-principles real-space tight-binding LMTO calculation of electronic structures for atomic clusters

    International Nuclear Information System (INIS)

    Xie, Z.L.; Dy, K.S.; Wu, S.Y.

    1997-01-01

    A real-space scheme has been developed for a first-principles calculation of electronic structures and total energies of atomic clusters. The scheme is based on the combination of the tight-binding linear muffin-tin orbital (TBLMTO) method and the method of real-space Green close-quote s function. With this approach, the local electronic density of states can be conveniently determined from the real-space Green close-quote s function. Furthermore, the full electron density of a cluster can be directly calculated in real space. The scheme has been shown to be very efficient due to the incorporation of the method of real-space Green close-quote s function and Delley close-quote s method of evaluating multicenter integrals. copyright 1996 The American Physical Society

  13. Electronic Properties of SiNTs Under External Electric and Magnetic Fields Using the Tight-Binding Method

    Science.gov (United States)

    Chegel, Raad; Behzad, Somayeh

    2014-02-01

    We investigated the electronic properties of silicon nanotubes (SiNTs) under external transverse electric fields and axial magnetic fields using the tight-binding approximation. It was found that, after switching on the electric and magnetic fields, band modifications such as distortion of degeneracy, change in energy dispersion and subband spacing, and bandgap size reduction occur. The bandgap of silicon gear-like nanotubes (Si g-NTs) decreases linearly with increasing electric field strength, but the bandgap for silicon hexagonal nanotubes (Si h-NTs) first increases and then decreases (metallic) or first remains constant and then decreases (semiconducting). Our results show that the bandgap of Si h-NTs is very sensitive to both electric and magnetic fields, unlike Si g-NTs, which are more sensitive to electric than magnetic fields.

  14. Electronic transport properties of fullerene functionalized carbon nanotubes: Ab initio and tight-binding calculations

    DEFF Research Database (Denmark)

    Fürst, Joachim Alexander; Hashemi, J.; Markussen, Troels

    2009-01-01

    Fullerene functionalized carbon nanotubes-NanoBuds-form a novel class of hybrid carbon materials, which possesses many advantageous properties as compared to the pristine components. Here, we report a theoretical study of the electronic transport properties of these compounds. We use both ab init...

  15. Time-efficient simulations of tight-binding electronic structures with Intel Xeon PhiTM many-core processors

    Science.gov (United States)

    Ryu, Hoon; Jeong, Yosang; Kang, Ji-Hoon; Cho, Kyu Nam

    2016-12-01

    Modelling of multi-million atomic semiconductor structures is important as it not only predicts properties of physically realizable novel materials, but can accelerate advanced device designs. This work elaborates a new Technology-Computer-Aided-Design (TCAD) tool for nanoelectronics modelling, which uses a sp3d5s∗ tight-binding approach to describe multi-million atomic structures, and simulate electronic structures with high performance computing (HPC), including atomic effects such as alloy and dopant disorders. Being named as Quantum simulation tool for Advanced Nanoscale Devices (Q-AND), the tool shows nice scalability on traditional multi-core HPC clusters implying the strong capability of large-scale electronic structure simulations, particularly with remarkable performance enhancement on latest clusters of Intel Xeon PhiTM coprocessors. A review of the recent modelling study conducted to understand an experimental work of highly phosphorus-doped silicon nanowires, is presented to demonstrate the utility of Q-AND. Having been developed via Intel Parallel Computing Center project, Q-AND will be open to public to establish a sound framework of nanoelectronics modelling with advanced HPC clusters of a many-core base. With details of the development methodology and exemplary study of dopant electronics, this work will present a practical guideline for TCAD development to researchers in the field of computational nanoelectronics.

  16. Some Effective Tight-Binding Models for Electrons in DNA Conduction: A Review

    International Nuclear Information System (INIS)

    Yamada, H.; Iguchi, K.

    2010-01-01

    Quantum transport for DNA conduction has been widely studied with interest in application as a candidate in making nanowires as well as interest in the scientific mechanism. In this paper, we review recent works concerning the electronic states and the conduction/transfer in DNA polymers. We have mainly investigated the energy-band structure and the correlation effects of localization property in the two- and three-chain systems (ladder model) with long-range correlation as a simple model for electronic property in a double strand of DNA by using the tight-bindingmodel. In addition, we investigated the localization properties of electronic states in several actual DNA sequences such as bacteriophages of Escherichia coli, human-chromosome 22, compared with those of the artificial disordered sequences with correlation. The charge-transfer properties for poly(dA)-poly(dT) and poly(dG)-poly(dC) DNA polymers are also presented in terms of localization lengths within the frameworks of the polaron models due to the coupling between the charge carriers and the lattice vibrations of the double strand of DNA

  17. Electronic and Magnetic Properties of Transition-Metal Oxide Nanocomposites: A Tight-Binding Modeling at Mesoscale

    Science.gov (United States)

    Tai, Yuan-Yen; Zhu, Jian-Xin

    Transition metal oxides (TMOs) exhibit many emergent phenomena ranging from high-temperature superconductivity and giant magnetoresistance to magnetism and ferroelectricity. In addition, when TMOs are interfaced with each other, new functionalities can arise, which are absent in individual components. In this talk, I will present an overview on our recent efforts in theoretical understanding of the electronic and magnetic properties TMO nanocomposites. In particular, I will introduce our recently developed tight-binding modeling of these properties arising from the interplay of competing interactions at the interfaces of planar and pillar nanocomposites. Our theoretical tool package will provide a unique capability to address the emergent phenomena in TMO nanocomposites and their mesoscale response to such effects like strain and microstructures at the interfaces, and ultimately help establish design principles of new multifunctionality with TMOs. This work was carried out under the auspices of the National Nuclear Security Administration of the U.S. Department of Energy at LANL under Contract No. DE-AC52-06NA25396, and was supported by the LANL LDRD Program.

  18. Influence of chemical disorder on the electronic level spacing distribution of the Ag{sub 5083} nanoparticle: A tight-binding study

    Energy Technology Data Exchange (ETDEWEB)

    Medrano, L.R., E-mail: leonardoms20@gmail.com [Faculty of Physical Sciences, National University of San Marcos, P.O. Box 14-0149, Lima 14 (Peru); Landauro, C.V., E-mail: clandauros@unmsm.edu.pe [Faculty of Physical Sciences, National University of San Marcos, P.O. Box 14-0149, Lima 14 (Peru)

    2013-03-01

    In the present work we study, employing a tight-binding Hamiltonian, the influence of chemical disorder on the electronic level spacing distribution of a silver nanoparticle containing 5083 atoms (∼ 5.5 nm). This nanoparticle was obtained by molecular dynamics simulations with a tight-binding atomic potential. The results indicate that in the absence of disorder the level spacing distributions are similar to those expected for systems belonging to the Gaussian Orthogonal Ensemble. Whereas, after increasing the chemical disorder, the electronic level spacing distribution and the Σ{sub 2} statistics tend to the corresponding form for the Poisson Ensemble, i.e., the silver nanoparticle acquires an insulating character which is expected for strongly disordered systems. Hence, this kind of disorder produces the localization of the electronic states of the nanoparticle.

  19. Tight-Binding Parametrization for Photonic Band Gap Materials

    International Nuclear Information System (INIS)

    Lidorikis, E.; Sigalas, M.M.; Soukoulis, C.M.; Economou, E.N.; Soukoulis, C.M.

    1998-01-01

    The idea of the linear combination of atomic orbitals method, well known from the study of electrons, is extended to the classical wave case. The Mie resonances of the isolated scatterer in the classical wave case are analogous to the atomic orbitals in the electronic case. The matrix elements of the two-dimensional tight-binding (TB) Hamiltonian are obtained by fitting to ab initio results. The transferability of the TB model is tested by reproducing accurately the band structure of different 2D lattices, with and without defects, and at two different dielectric contrasts. copyright 1998 The American Physical Society

  20. Electronic Transport in Two-Dimensional Materials

    Science.gov (United States)

    Sangwan, Vinod K.; Hersam, Mark C.

    2018-04-01

    Two-dimensional (2D) materials have captured the attention of the scientific community due to the wide range of unique properties at nanometer-scale thicknesses. While significant exploratory research in 2D materials has been achieved, the understanding of 2D electronic transport and carrier dynamics remains in a nascent stage. Furthermore, because prior review articles have provided general overviews of 2D materials or specifically focused on charge transport in graphene, here we instead highlight charge transport mechanisms in post-graphene 2D materials, with particular emphasis on transition metal dichalcogenides and black phosphorus. For these systems, we delineate the intricacies of electronic transport, including band structure control with thickness and external fields, valley polarization, scattering mechanisms, electrical contacts, and doping. In addition, electronic interactions between 2D materials are considered in the form of van der Waals heterojunctions and composite films. This review concludes with a perspective on the most promising future directions in this fast-evolving field.

  1. Two-dimensional vibrational-electronic spectroscopy

    Science.gov (United States)

    Courtney, Trevor L.; Fox, Zachary W.; Slenkamp, Karla M.; Khalil, Munira

    2015-10-01

    Two-dimensional vibrational-electronic (2D VE) spectroscopy is a femtosecond Fourier transform (FT) third-order nonlinear technique that creates a link between existing 2D FT spectroscopies in the vibrational and electronic regions of the spectrum. 2D VE spectroscopy enables a direct measurement of infrared (IR) and electronic dipole moment cross terms by utilizing mid-IR pump and optical probe fields that are resonant with vibrational and electronic transitions, respectively, in a sample of interest. We detail this newly developed 2D VE spectroscopy experiment and outline the information contained in a 2D VE spectrum. We then use this technique and its single-pump counterpart (1D VE) to probe the vibrational-electronic couplings between high frequency cyanide stretching vibrations (νCN) and either a ligand-to-metal charge transfer transition ([FeIII(CN)6]3- dissolved in formamide) or a metal-to-metal charge transfer (MMCT) transition ([(CN)5FeIICNRuIII(NH3)5]- dissolved in formamide). The 2D VE spectra of both molecules reveal peaks resulting from coupled high- and low-frequency vibrational modes to the charge transfer transition. The time-evolving amplitudes and positions of the peaks in the 2D VE spectra report on coherent and incoherent vibrational energy transfer dynamics among the coupled vibrational modes and the charge transfer transition. The selectivity of 2D VE spectroscopy to vibronic processes is evidenced from the selective coupling of specific νCN modes to the MMCT transition in the mixed valence complex. The lineshapes in 2D VE spectra report on the correlation of the frequency fluctuations between the coupled vibrational and electronic frequencies in the mixed valence complex which has a time scale of 1 ps. The details and results of this study confirm the versatility of 2D VE spectroscopy and its applicability to probe how vibrations modulate charge and energy transfer in a wide range of complex molecular, material, and biological systems.

  2. Two-dimensional vibrational-electronic spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Courtney, Trevor L.; Fox, Zachary W.; Slenkamp, Karla M.; Khalil, Munira, E-mail: mkhalil@uw.edu [Department of Chemistry, University of Washington, Box 351700, Seattle, Washington 98195 (United States)

    2015-10-21

    Two-dimensional vibrational-electronic (2D VE) spectroscopy is a femtosecond Fourier transform (FT) third-order nonlinear technique that creates a link between existing 2D FT spectroscopies in the vibrational and electronic regions of the spectrum. 2D VE spectroscopy enables a direct measurement of infrared (IR) and electronic dipole moment cross terms by utilizing mid-IR pump and optical probe fields that are resonant with vibrational and electronic transitions, respectively, in a sample of interest. We detail this newly developed 2D VE spectroscopy experiment and outline the information contained in a 2D VE spectrum. We then use this technique and its single-pump counterpart (1D VE) to probe the vibrational-electronic couplings between high frequency cyanide stretching vibrations (ν{sub CN}) and either a ligand-to-metal charge transfer transition ([Fe{sup III}(CN){sub 6}]{sup 3−} dissolved in formamide) or a metal-to-metal charge transfer (MMCT) transition ([(CN){sub 5}Fe{sup II}CNRu{sup III}(NH{sub 3}){sub 5}]{sup −} dissolved in formamide). The 2D VE spectra of both molecules reveal peaks resulting from coupled high- and low-frequency vibrational modes to the charge transfer transition. The time-evolving amplitudes and positions of the peaks in the 2D VE spectra report on coherent and incoherent vibrational energy transfer dynamics among the coupled vibrational modes and the charge transfer transition. The selectivity of 2D VE spectroscopy to vibronic processes is evidenced from the selective coupling of specific ν{sub CN} modes to the MMCT transition in the mixed valence complex. The lineshapes in 2D VE spectra report on the correlation of the frequency fluctuations between the coupled vibrational and electronic frequencies in the mixed valence complex which has a time scale of 1 ps. The details and results of this study confirm the versatility of 2D VE spectroscopy and its applicability to probe how vibrations modulate charge and energy transfer in a

  3. Coherent Electron Focussing in a Two-Dimensional Electron Gas.

    NARCIS (Netherlands)

    Houten, H. van; Wees, B.J. van; Mooij, J.E.; Beenakker, C.W.J.; Williamson, J.G.; Foxon, C.T.

    1988-01-01

    The first experimental realization of ballistic point contacts in a two-dimensional electron gas for the study of transverse electron focussing by a magnetic field is reported. Multiple peaks associated with skipping orbits of electrons reflected specularly by the channel boundary are observed. At

  4. Spin-orbit coupling, electron transport and pairing instabilities in two-dimensional square structures

    Energy Technology Data Exchange (ETDEWEB)

    Kocharian, Armen N. [Department of Physics, California State University, Los Angeles, CA 90032 (United States); Fernando, Gayanath W.; Fang, Kun [Department of Physics, University of Connecticut, Storrs, Connecticut 06269 (United States); Palandage, Kalum [Department of Physics, Trinity College, Hartford, Connecticut 06106 (United States); Balatsky, Alexander V. [AlbaNova University Center Nordita, SE-106 91 Stockholm (Sweden)

    2016-05-15

    Rashba spin-orbit effects and electron correlations in the two-dimensional cylindrical lattices of square geometries are assessed using mesoscopic two-, three- and four-leg ladder structures. Here the electron transport properties are systematically calculated by including the spin-orbit coupling in tight binding and Hubbard models threaded by a magnetic flux. These results highlight important aspects of possible symmetry breaking mechanisms in square ladder geometries driven by the combined effect of a magnetic gauge field spin-orbit interaction and temperature. The observed persistent current, spin and charge polarizations in the presence of spin-orbit coupling are driven by separation of electron and hole charges and opposite spins in real-space. The modeled spin-flip processes on the pairing mechanism induced by the spin-orbit coupling in assembled nanostructures (as arrays of clusters) engineered in various two-dimensional multi-leg structures provide an ideal playground for understanding spatial charge and spin density inhomogeneities leading to electron pairing and spontaneous phase separation instabilities in unconventional superconductors. Such studies also fall under the scope of current challenging problems in superconductivity and magnetism, topological insulators and spin dependent transport associated with numerous interfaces and heterostructures.

  5. Spin-orbit coupling, electron transport and pairing instabilities in two-dimensional square structures

    Directory of Open Access Journals (Sweden)

    Armen N. Kocharian

    2016-05-01

    Full Text Available Rashba spin-orbit effects and electron correlations in the two-dimensional cylindrical lattices of square geometries are assessed using mesoscopic two-, three- and four-leg ladder structures. Here the electron transport properties are systematically calculated by including the spin-orbit coupling in tight binding and Hubbard models threaded by a magnetic flux. These results highlight important aspects of possible symmetry breaking mechanisms in square ladder geometries driven by the combined effect of a magnetic gauge field spin-orbit interaction and temperature. The observed persistent current, spin and charge polarizations in the presence of spin-orbit coupling are driven by separation of electron and hole charges and opposite spins in real-space. The modeled spin-flip processes on the pairing mechanism induced by the spin-orbit coupling in assembled nanostructures (as arrays of clusters engineered in various two-dimensional multi-leg structures provide an ideal playground for understanding spatial charge and spin density inhomogeneities leading to electron pairing and spontaneous phase separation instabilities in unconventional superconductors. Such studies also fall under the scope of current challenging problems in superconductivity and magnetism, topological insulators and spin dependent transport associated with numerous interfaces and heterostructures.

  6. Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states

    Energy Technology Data Exchange (ETDEWEB)

    Rüger, Robert, E-mail: rueger@scm.com [Scientific Computing & Modelling NV, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig (Germany); Lenthe, Erik van [Scientific Computing & Modelling NV, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Heine, Thomas [Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig (Germany); Visscher, Lucas [Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)

    2016-05-14

    We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB.

  7. Theory of the electronic structure of dilute bismide and bismide-nitride alloys of GaAs: Tight-binding and k.p models

    International Nuclear Information System (INIS)

    Usman, Muhammad; Broderick, Christopher A.; O'Reilly, Eoin P.

    2013-01-01

    The addition of dilute concentrations of bismuth (Bi) into GaAs to form GaBi x As 1−x alloys results in a large reduction of the band gap energy (E g ) accompanied by a significant increase of the spin-orbit-splitting energy (Δ SO ), leading to an E g SO regime for x ∼ 10% which is technologically relevant for the design of highly efficient photonic devices. The quaternary alloy GaBi x N y As 1−x−y offers further flexibility for band gap tuning, because both nitrogen and bismuth can independently induce band gap reduction. This work reports sp 3 s* tight binding and 14-band k⋅p models for the study of the electronic structure of GaBi x As 1−x and GaBi x N y As 1−x−y alloys. Our results are in good agreement with the available experimental data

  8. Two-dimensional electronic femtosecond stimulated Raman spectroscopy

    Directory of Open Access Journals (Sweden)

    Ogilvie J.P.

    2013-03-01

    Full Text Available We report two-dimensional electronic spectroscopy with a femtosecond stimulated Raman scattering probe. The method reveals correlations between excitation energy and excited state vibrational structure following photoexcitation. We demonstrate the method in rhodamine 6G.

  9. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

    Energy Technology Data Exchange (ETDEWEB)

    Hegde, Ganesh, E-mail: ghegde@purdue.edu; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard, E-mail: gekco@purdue.edu [Network for Computational Nanotechnology (NCN), Department of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Boykin, Timothy [Department of Electrical and Computer Engineering, University of Alabama, Huntsville, Alabama (United States)

    2014-03-28

    Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

  10. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

    International Nuclear Information System (INIS)

    Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard; Boykin, Timothy

    2014-01-01

    Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales

  11. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

    Science.gov (United States)

    Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard

    2014-03-01

    Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

  12. Structural, elastic and electronic Properties of isotropic cubic crystals of carbon and silicon nanotubes : Density functional based tight binding calculations.

    Directory of Open Access Journals (Sweden)

    Alexander L. Ivanovskii

    2008-01-01

    Full Text Available Atomic models of cubic crystals (CC of carbon and graphene-like Si nanotubes are offered and their structural, cohesive, elastic and electronic properties are predicted by means of the DFTB method. Our main findings are that the isotropic crystals of carbon nanotubes adopt a very high elastic modulus B and low compressibility β, namely B = 650 GPa, β = 0.0015 1/GPa. In addition, these crystals preserve the initial conductivity type of their “building blocks”, i.e. isolated carbon and Si nanotubes. This feature may be important for design of materials with the selected conductivity type.

  13. Two-dimensional optimization of free-electron-laser designs

    Science.gov (United States)

    Prosnitz, D.; Haas, R.A.

    1982-05-04

    Off-axis, two-dimensional designs for free electron lasers are described that maintain correspondence of a light beam with a synchronous electron at an optimal transverse radius r > 0 to achieve increased beam trapping efficiency and enhanced laser beam wavefront control so as to decrease optical beam diffraction and other deleterious effects.

  14. Inter-layer Cooper pairing of two-dimensional electrons

    International Nuclear Information System (INIS)

    Inoue, Masahiro; Takemori, Tadashi; Yoshizaki, Ryozo; Sakudo, Tunetaro; Ohtaka, Kazuo

    1987-01-01

    The authors point out the possibility that the high transition temperatures of the recently discovered oxide superconductors are dominantly caused by the inter-layer Cooper pairing of two-dimensional electrons that are coupled through the exchange of three-dimensional phonons. (author)

  15. Theory of the one- and two-dimensional electron gas

    International Nuclear Information System (INIS)

    Emery, V.J.

    1987-01-01

    Two topics are discussed: (1) the competition between 2k/sub F/ and 4k/sub F/ charge state waves in a one-dimensional electron gas and (2) a two-dimensional model of high T/sub c/ superconductivity in the oxides

  16. Noninteracting beams of ballistic two-dimensional electrons

    International Nuclear Information System (INIS)

    Spector, J.; Stormer, H.L.; Baldwin, K.W.; Pfeiffer, L.N.; West, K.W.

    1991-01-01

    We demonstrate that two beams of two-dimensional ballistic electrons in a GaAs-AlGaAs heterostructure can penetrate each other with negligible mutual interaction analogous to the penetration of two optical beams. This allows electrical signal channels to intersect in the same plane with negligible crosstalk between the channels

  17. Tunneling between parallel two-dimensional electron liquids

    Czech Academy of Sciences Publication Activity Database

    Jungwirth, Tomáš; MacDonald, A. H.

    361/362, - (1996), s. 167-170 ISSN 0039-6028. [International Conference on the Electronic Properties of Two Dimensional Systems /11./. Nottingham, 07.08.1995-11.08.1995] R&D Projects: GA ČR GA202/94/1278 Grant - others:INT(XX) 9106888 Impact factor: 2.783, year: 1996

  18. Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

    International Nuclear Information System (INIS)

    Grimme, Stefan; Bannwarth, Christoph

    2016-01-01

    The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated (sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138, 244104 (2013)] for the computation of electronic spectra for large systems is the determination of the ground state Kohn-Sham orbitals and eigenvalues. This limits such treatments to single structures with a few hundred atoms and hence, e.g., sampling along molecular dynamics trajectories for flexible systems or the calculation of chromophore aggregates is often not possible. The aim of this work is to solve this problem by a specifically designed semi-empirical tight binding (TB) procedure similar to the well established self-consistent-charge density functional TB scheme. The new special purpose method provides orbitals and orbital energies of hybrid density functional character for a subsequent and basically unmodified sTDA procedure. Compared to many previous semi-empirical excited state methods, an advantage of the ansatz is that a general eigenvalue problem in a non-orthogonal, extended atomic orbital basis is solved and therefore correct occupied/virtual orbital energy splittings as well as Rydberg levels are obtained. A key idea for the success of the new model is that the determination of atomic charges (describing an effective electron-electron interaction) and the one-particle spectrum is decoupled and treated by two differently parametrized Hamiltonians/basis sets. The three-diagonalization-step composite procedure can routinely compute broad range electronic spectra (0-8 eV) within minutes of computation time for systems composed of 500-1000 atoms with an accuracy typical of standard time-dependent density functional theory (0.3-0.5 eV average error). An easily extendable parametrization based on coupled-cluster and density functional computed reference data for the elements H–Zn including transition metals is described. The accuracy of the method termed sTDA-xTB is first

  19. Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

    Energy Technology Data Exchange (ETDEWEB)

    Grimme, Stefan, E-mail: grimme@thch.uni-bonn.de; Bannwarth, Christoph [Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn (Germany)

    2016-08-07

    The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated (sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138, 244104 (2013)] for the computation of electronic spectra for large systems is the determination of the ground state Kohn-Sham orbitals and eigenvalues. This limits such treatments to single structures with a few hundred atoms and hence, e.g., sampling along molecular dynamics trajectories for flexible systems or the calculation of chromophore aggregates is often not possible. The aim of this work is to solve this problem by a specifically designed semi-empirical tight binding (TB) procedure similar to the well established self-consistent-charge density functional TB scheme. The new special purpose method provides orbitals and orbital energies of hybrid density functional character for a subsequent and basically unmodified sTDA procedure. Compared to many previous semi-empirical excited state methods, an advantage of the ansatz is that a general eigenvalue problem in a non-orthogonal, extended atomic orbital basis is solved and therefore correct occupied/virtual orbital energy splittings as well as Rydberg levels are obtained. A key idea for the success of the new model is that the determination of atomic charges (describing an effective electron-electron interaction) and the one-particle spectrum is decoupled and treated by two differently parametrized Hamiltonians/basis sets. The three-diagonalization-step composite procedure can routinely compute broad range electronic spectra (0-8 eV) within minutes of computation time for systems composed of 500-1000 atoms with an accuracy typical of standard time-dependent density functional theory (0.3-0.5 eV average error). An easily extendable parametrization based on coupled-cluster and density functional computed reference data for the elements H–Zn including transition metals is described. The accuracy of the method termed sTDA-xTB is first

  20. Assessment of Density-Functional Tight-Binding Ionization Potentials and Electron Affinities of Molecules of Interest for Organic Solar Cells Against First-Principles GW Calculations

    Directory of Open Access Journals (Sweden)

    Ala Aldin M. H. M. Darghouth

    2015-12-01

    Full Text Available Ionization potentials (IPs and electron affinities (EAs are important quantities input into most models for calculating the open-circuit voltage (Voc of organic solar cells. We assess the semi-empirical density-functional tight-binding (DFTB method with the third-order self-consistent charge (SCC correction and the 3ob parameter set (the third-order DFTB (DFTB3 organic and biochemistry parameter set against experiments (for smaller molecules and against first-principles GW (Green’s function, G, times the screened potential, W calculations (for larger molecules of interest in organic electronics for the calculation of IPs and EAs. Since GW calculations are relatively new for molecules of this size, we have also taken care to validate these calculations against experiments. As expected, DFTB is found to behave very much like density-functional theory (DFT, but with some loss of accuracy in predicting IPs and EAs. For small molecules, the best results were found with ΔSCF (Δ self-consistent field SCC-DFTB calculations for first IPs (good to ± 0.649 eV. When considering several IPs of the same molecule, it is convenient to use the negative of the orbital energies (which we refer to as Koopmans’ theorem (KT IPs as an indication of trends. Linear regression analysis shows that KT SCC-DFTB IPs are nearly as accurate as ΔSCF SCC-DFTB eigenvalues (± 0.852 eV for first IPs, but ± 0.706 eV for all of the IPs considered here for small molecules. For larger molecules, SCC-DFTB was also the ideal choice with IP/EA errors of ± 0.489/0.740 eV from ΔSCF calculations and of ± 0.326/0.458 eV from (KT orbital energies. Interestingly, the linear least squares fit for the KT IPs of the larger molecules also proves to have good predictive value for the lower energy KT IPs of smaller molecules, with significant deviations appearing only for IPs of 15–20 eV or larger. We believe that this quantitative analysis of errors in SCC-DFTB IPs and EAs may be of

  1. Two dimensional electron systems for solid state quantum computation

    Science.gov (United States)

    Mondal, Sumit

    Two dimensional electron systems based on GaAs/AlGaAs heterostructures are extremely useful in various scientific investigations of recent times including the search for quantum computational schemes. Although significant strides have been made over the past few years to realize solid state qubits on GaAs/AlGaAs 2DEGs, there are numerous factors limiting the progress. We attempt to identify factors that have material and design-specific origin and develop ways to overcome them. The thesis is divided in two broad segments. In the first segment we describe the realization of a new field-effect induced two dimensional electron system on GaAs/AlGaAs heterostructure where the novel device-design is expected to suppress the level of charge noise present in the device. Modulation-doped GaAs/AlGaAs heterostructures are utilized extensively in the study of quantum transport in nanostructures, but charge fluctuations associated with remote ionized dopants often produce deleterious effects. Electric field-induced carrier systems offer an attractive alternative if certain challenges can be overcome. We demonstrate a field-effect transistor in which the active channel is locally devoid of modulation-doping, but silicon dopant atoms are retained in the ohmic contact region to facilitate low-resistance contacts. A high quality two-dimensional electron gas is induced by a field-effect that is tunable over a density range of 6.5x10 10cm-2 to 2.6x1011cm-2 . Device design, fabrication, and low temperature (T=0.3K) characterization results are discussed. The demonstrated device-design overcomes several existing limitations in the fabrication of field-induced 2DEGs and might find utility in hosting nanostructures required for making spin qubits. The second broad segment describes our effort to correlate transport parameters measured at T=0.3K to the strength of the fractional quantum Hall state observed at nu=5/2 in the second Landau level of high-mobility GaAs/AlGaAs two dimensional

  2. Two-dimensional electronic spectroscopy with birefringent wedges

    Energy Technology Data Exchange (ETDEWEB)

    Réhault, Julien; Maiuri, Margherita; Oriana, Aurelio; Cerullo, Giulio [IFN-CNR, Dipartimento di Fisica, Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano (Italy)

    2014-12-15

    We present a simple experimental setup for performing two-dimensional (2D) electronic spectroscopy in the partially collinear pump-probe geometry. The setup uses a sequence of birefringent wedges to create and delay a pair of phase-locked, collinear pump pulses, with extremely high phase stability and reproducibility. Continuous delay scanning is possible without any active stabilization or position tracking, and allows to record rapidly and easily 2D spectra. The setup works over a broad spectral range from the ultraviolet to the near-IR, it is compatible with few-optical-cycle pulses and can be easily reconfigured to two-colour operation. A simple method for scattering suppression is also introduced. As a proof of principle, we present degenerate and two-color 2D spectra of the light-harvesting complex 1 of purple bacteria.

  3. Superconductivity in engineered two-dimensional electron gases

    Science.gov (United States)

    Chubukov, Andrey V.; Kivelson, Steven A.

    2017-11-01

    We consider Kohn-Luttinger mechanism for superconductivity in a two-dimensional electron gas confined to a narrow well between two grounded metallic planes with two occupied subbands with Fermi momenta kF L>kF S . On the basis of a perturbative analysis, we conclude that non-s -wave superconductivity emerges even when the bands are parabolic. We analyze the conditions that maximize Tc as a function of the distance to the metallic planes, the ratio kF L/kF S , and rs, which measures the strength of Coulomb correlations. The largest attraction is in p -wave and d -wave channels, of which p wave is typically the strongest. For rs=O (1 ) we estimate that the dimensionless coupling λ ≈10-1 , but it likely continues increasing for larger rs (where we lose theoretical control).

  4. Resonant spin Hall effect in two dimensional electron gas

    Science.gov (United States)

    Shen, Shun-Qing

    2005-03-01

    Remarkable phenomena have been observed in 2DEG over last two decades, most notably, the discovery of integer and fractional quantum Hall effect. The study of spin transport provides a good opportunity to explore spin physics in two-dimensional electron gas (2DEG) with spin-orbit coupling and other interaction. It is already known that the spin-orbit coupling leads to a zero-field spin splitting, and competes with the Zeeman spin splitting if the system is subjected to a magnetic field perpendicular to the plane of 2DEG. The result can be detected as beating of the Shubnikov-de Haas oscillation. Very recently the speaker and his collaborators studied transport properties of a two-dimensional electron system with Rashba spin-orbit coupling in a perpendicular magnetic field. The spin-orbit coupling competes with the Zeeman splitting to generate additional degeneracies between different Landau levels at certain magnetic fields. It is predicted theoretically that this degeneracy, if occurring at the Fermi level, gives rise to a resonant spin Hall conductance, whose height is divergent as 1/T and whose weight is divergent as -lnT at low temperatures. The charge Hall conductance changes by 2e^2/h instead of e^2/h as the magnetic field changes through the resonant point. The speaker will address the resonance condition, symmetries in the spin-orbit coupling, the singularity of magnetic susceptibility, nonlinear electric field effect, the edge effect and the disorder effect due to impurities. This work was supported by the Research Grants Council of Hong Kong under Grant No.: HKU 7088/01P. *S. Q. Shen, M. Ma, X. C. Xie, and F. C. Zhang, Phys. Rev. Lett. 92, 256603 (2004) *S. Q. Shen, Y. J. Bao, M. Ma, X. C. Xie, and F. C. Zhang, cond-mat/0410169

  5. Exploring two-dimensional electron gases with two-dimensional Fourier transform spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Paul, J.; Dey, P.; Karaiskaj, D., E-mail: karaiskaj@usf.edu [Department of Physics, University of South Florida, 4202 East Fowler Ave., Tampa, Florida 33620 (United States); Tokumoto, T.; Hilton, D. J. [Department of Physics, University of Alabama at Birmingham, Birmingham, Alabama 35294 (United States); Reno, J. L. [CINT, Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)

    2014-10-07

    The dephasing of the Fermi edge singularity excitations in two modulation doped single quantum wells of 12 nm and 18 nm thickness and in-well carrier concentration of ∼4 × 10{sup 11} cm{sup −2} was carefully measured using spectrally resolved four-wave mixing (FWM) and two-dimensional Fourier transform (2DFT) spectroscopy. Although the absorption at the Fermi edge is broad at this doping level, the spectrally resolved FWM shows narrow resonances. Two peaks are observed separated by the heavy hole/light hole energy splitting. Temperature dependent “rephasing” (S{sub 1}) 2DFT spectra show a rapid linear increase of the homogeneous linewidth with temperature. The dephasing rate increases faster with temperature in the narrower 12 nm quantum well, likely due to an increased carrier-phonon scattering rate. The S{sub 1} 2DFT spectra were measured using co-linear, cross-linear, and co-circular polarizations. Distinct 2DFT lineshapes were observed for co-linear and cross-linear polarizations, suggesting the existence of polarization dependent contributions. The “two-quantum coherence” (S{sub 3}) 2DFT spectra for the 12 nm quantum well show a single peak for both co-linear and co-circular polarizations.

  6. Atomistic Tight-Binding Theory of Electron-Hole Exchange Interaction in Morphological Evolution of CdSe/ZnS Core/Shell Nanodisk to CdSe/ZnS Core/Shell Nanorod

    Directory of Open Access Journals (Sweden)

    Worasak Sukkabot

    2016-01-01

    Full Text Available Based on the atomistic tight-binding theory (TB and a configuration interaction (CI description, the electron-hole exchange interaction in the morphological transformation of CdSe/ZnS core/shell nanodisk to CdSe/ZnS core/shell nanorod is described with the aim of understanding the impact of the structural shapes on the change of the electron-hole exchange interaction. Normally, the ground hole states confined in typical CdSe/ZnS core/shell nanocrystals are of heavy hole-like character. However, the atomistic tight-binding theory shows that a transition of the ground hole states from heavy hole-like to light hole-like contribution with the increasing aspect ratios of the CdSe/ZnS core/shell nanostructures is recognized. According to the change in the ground-state hole characters, the electron-hole exchange interaction is also significantly altered. To do so, optical band gaps, ground-state electron character, ground-state hole character, oscillation strengths, ground-state coulomb energies, ground-state exchange energies, and dark-bright (DB excitonic splitting (stoke shift are numerically demonstrated. These atomistic computations obviously show the sensitivity with the aspect ratios. Finally, the alteration in the hole character has a prominent effect on dark-bright (DB excitonic splitting.

  7. Anomalous electron doping independent two-dimensional superconductivity

    Science.gov (United States)

    Zhou, Wei; Xing, Xiangzhuo; Zhao, Haijun; Feng, Jiajia; Pan, Yongqiang; Zhou, Nan; Zhang, Yufeng; Qian, Bin; Shi, Zhixiang

    2017-07-01

    Transition metal (Co and Ni) co-doping effects are investigated on an underdoped Ca0.94La0.06Fe2As2 compound. It is discovered that electron doping from substituting Fe with transition metal (TM = Co, Ni) can trigger high-{T}{{c}} superconductivity around 35 K, which emerges abruptly before the total suppression of the innate spin-density-wave/anti-ferromagnetism (SDW/AFM) state. Remarkably, the critical temperature for the high-{T}{{c}} superconductivity remains constant against a wide range of TM doping levels. And the net electron doping density dependence of the superconducting {T}{{c}} based on the rigid band model can be nicely scaled into a single curve for Co and Ni substitutions, in stark contrast to the case of Ba(Fe1-x TM x )2As2. This carrier density independent superconductivity and the unusual scaling behavior are presumably resulted from the interface superconductivity based on the similarity with the interface superconductivity in a La2-x Sr x CuO4-La2CuO4 bilayer. Evidence of the two-dimensional character of the superfluid by angle-resolved magneto-resistance measurements can further strengthen the interface nature of the high-{T}{{c}} superconductivity.

  8. Quasiparticle dynamics and spin-orbital texture of the SrTiO3 two-dimensional electron gas.

    Science.gov (United States)

    King, P D C; McKeown Walker, S; Tamai, A; de la Torre, A; Eknapakul, T; Buaphet, P; Mo, S-K; Meevasana, W; Bahramy, M S; Baumberger, F

    2014-02-27

    Two-dimensional electron gases (2DEGs) in SrTiO3 have become model systems for engineering emergent behaviour in complex transition metal oxides. Understanding the collective interactions that enable this, however, has thus far proved elusive. Here we demonstrate that angle-resolved photoemission can directly image the quasiparticle dynamics of the d-electron subband ladder of this complex-oxide 2DEG. Combined with realistic tight-binding supercell calculations, we uncover how quantum confinement and inversion symmetry breaking collectively tune the delicate interplay of charge, spin, orbital and lattice degrees of freedom in this system. We reveal how they lead to pronounced orbital ordering, mediate an orbitally enhanced Rashba splitting with complex subband-dependent spin-orbital textures and markedly change the character of electron-phonon coupling, co-operatively shaping the low-energy electronic structure of the 2DEG. Our results allow for a unified understanding of spectroscopic and transport measurements across different classes of SrTiO3-based 2DEGs, and yield new microscopic insights on their functional properties.

  9. Electronic Properties of III-V Semiconductors under [111] Uniaxial Strain; a Tight-Binding Approach: I. Arsenides and Gallium Phosphide

    Directory of Open Access Journals (Sweden)

    Miguel E. Mora-Ramos

    2009-01-01

    Full Text Available Empleando un esquema de cálculo tight-binding que usa una base de orbitales sp3s*d5, se estudian propiedades de la estructura electrónica de un grupo de materiales semiconductores IIIV los cuales son de notable interés para la tecnología de dispositivos electrónicos y optoelectrónicos. En específico, se analiza la influencia sobre estas propiedades de una tensión aplicada según la dirección cristalográfica [111], haciendo uso de una formulación basada en la teoría de la elasticidad para establecer las posiciones relativas de los iones vecinos más próximos. Especial atención se presta a la inclusión del efecto de deformación interna de la red cristalina. Para cada material de los estudiados presentamos las dependencias de las brechas energéticas asociadas a los puntos L, X y L de la zona de Brillouin como funciones de la tensión uniaxial en AlAs, GaAs, InAs y GaP. Asimismo, reportamos expresiones de ajuste para los valores de las masas efectivas de conducción en esos cuatro materiales. La comparación de la variación de la brecha de energía en X para el GaP, calculada con nuestro modelo, y recientes resultados experimentales para la transición indirecta entre la banda de huecos pesados y la banda X de conducción arroja una muy buena concordancia.

  10. Development of constraint algorithm for the number of electrons in molecular orbitals consisting mainly 4f atomic orbitals of rare-earth elements and its introduction to tight-binding quantum chemical molecular dynamics method

    International Nuclear Information System (INIS)

    Endou, Akira; Onuma, Hiroaki; Jung, Sun-ho

    2007-01-01

    Our original tight-binding quantum chemical molecular dynamics code, Colors', has been successfully applied to the theoretical investigation of complex materials including rare-earth elements, e.g., metal catalysts supported on a CeO 2 surface. To expand our code so as to obtain a good convergence for the electronic structure of a calculation system including a rare-earth element, we developed a novel algorithm to provide a constraint condition for the number of electrons occupying the selected molecular orbitals that mainly consist of 4f atomic orbitals of the rare-earth element. This novel algorithm was introduced in Colors. Using Colors, we succeeded in obtaining the classified electronic configurations of the 4f atomic orbitals of Ce 4+ and reduced Ce ions in a CeO 2 bulk model with one oxygen defect, which makes it difficult to obtain a good convergence using a conventional first-principles quantum chemical calculation code. (author)

  11. Analytic and numeric Green's functions for a two-dimensional electron gas in an orthogonal magnetic field

    International Nuclear Information System (INIS)

    Cresti, Alessandro; Grosso, Giuseppe; Parravicini, Giuseppe Pastori

    2006-01-01

    We have derived closed analytic expressions for the Green's function of an electron in a two-dimensional electron gas threaded by a uniform perpendicular magnetic field, also in the presence of a uniform electric field and of a parabolic spatial confinement. A workable and powerful numerical procedure for the calculation of the Green's functions for a large infinitely extended quantum wire is considered exploiting a lattice model for the wire, the tight-binding representation for the corresponding matrix Green's function, and the Peierls phase factor in the Hamiltonian hopping matrix element to account for the magnetic field. The numerical evaluation of the Green's function has been performed by means of the decimation-renormalization method, and quite satisfactorily compared with the analytic results worked out in this paper. As an example of the versatility of the numerical and analytic tools here presented, the peculiar semilocal character of the magnetic Green's function is studied in detail because of its basic importance in determining magneto-transport properties in mesoscopic systems

  12. Empirical tight-binding parameters for solid C60

    International Nuclear Information System (INIS)

    Tit, N.; Kumar, V.

    1993-01-01

    We present a tight-binding model for the electronic structure of C 60 using four (1s and 3p) orbitals per carbon atom. The model has been developed by fitting the tight-binding parameters to the ab-initio pseudopotential calculation of Troullier and Martins (Phys. Rev. B46, 1754 (1992)) in the face-centered cubic (Fm3-bar) phase. Following this, calculations of the energy bands and the density of electronic states have been carried out as a function of the lattice constant. Good agreement has been obtained with the observed lattice-constant dependence of T c using McMillan's formula. Furthermore, calculations of the electronic structure are presented in the simple cubic (Pa3-bar) phase. (author). 43 refs, 3 figs, 1 tab

  13. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. II. Application—Effect of quantum confinement and homogeneous strain on Cu conductance

    Science.gov (United States)

    Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Charles, James; Klimeck, Gerhard

    2014-03-01

    The Semi-Empirical tight binding model developed in Part I Hegde et al. [J. Appl. Phys. 115, 123703 (2014)] is applied to metal transport problems of current relevance in Part II. A systematic study of the effect of quantum confinement, transport orientation, and homogeneous strain on electronic transport properties of Cu is carried out. It is found that quantum confinement from bulk to nanowire boundary conditions leads to significant anisotropy in conductance of Cu along different transport orientations. Compressive homogeneous strain is found to reduce resistivity by increasing the density of conducting modes in Cu. The [110] transport orientation in Cu nanowires is found to be the most favorable for mitigating conductivity degradation since it shows least reduction in conductance with confinement and responds most favorably to compressive strain.

  14. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. II. Application—Effect of quantum confinement and homogeneous strain on Cu conductance

    International Nuclear Information System (INIS)

    Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Charles, James; Klimeck, Gerhard

    2014-01-01

    The Semi-Empirical tight binding model developed in Part I Hegde et al. [J. Appl. Phys. 115, 123703 (2014)] is applied to metal transport problems of current relevance in Part II. A systematic study of the effect of quantum confinement, transport orientation, and homogeneous strain on electronic transport properties of Cu is carried out. It is found that quantum confinement from bulk to nanowire boundary conditions leads to significant anisotropy in conductance of Cu along different transport orientations. Compressive homogeneous strain is found to reduce resistivity by increasing the density of conducting modes in Cu. The [110] transport orientation in Cu nanowires is found to be the most favorable for mitigating conductivity degradation since it shows least reduction in conductance with confinement and responds most favorably to compressive strain

  15. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. II. Application—Effect of quantum confinement and homogeneous strain on Cu conductance

    Energy Technology Data Exchange (ETDEWEB)

    Hegde, Ganesh, E-mail: ghegde@purdue.edu; Povolotskyi, Michael; Kubis, Tillmann; Charles, James; Klimeck, Gerhard, E-mail: gekco@purdue.edu [Network for Computational Nanotechnology (NCN), Department of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States)

    2014-03-28

    The Semi-Empirical tight binding model developed in Part I Hegde et al. [J. Appl. Phys. 115, 123703 (2014)] is applied to metal transport problems of current relevance in Part II. A systematic study of the effect of quantum confinement, transport orientation, and homogeneous strain on electronic transport properties of Cu is carried out. It is found that quantum confinement from bulk to nanowire boundary conditions leads to significant anisotropy in conductance of Cu along different transport orientations. Compressive homogeneous strain is found to reduce resistivity by increasing the density of conducting modes in Cu. The [110] transport orientation in Cu nanowires is found to be the most favorable for mitigating conductivity degradation since it shows least reduction in conductance with confinement and responds most favorably to compressive strain.

  16. Coherent electron focusing with quantum point contacts in a two-dimensional electron gas

    NARCIS (Netherlands)

    Houten, H. van; Beenakker, C.W.J.; Williamson, J.G.; Broekaart, M.E.I.; Loosdrecht, P.H.M. van; Wees, B.J. van; Mooij, J.E.; Foxon, C.T.; Harris, J.J.

    1989-01-01

    Transverse electron focusing in a two-dimensional electron gas is investigated experimentally and theoretically for the first time. A split Schottky gate on top of a GaAs-AlxGa1–xAs heterostructure defines two point contacts of variable width, which are used as injector and collector of ballistic

  17. Nonequilibrium Transport and the Bernoulli Effect of Electrons in a Two-Dimensional Electron Gas

    Science.gov (United States)

    Kaya, Ismet I.

    2013-02-01

    Nonequilibrium transport of charged carriers in a two-dimensional electron gas is summarized from an experimental point of view. The transport regime in which the electron-electron interactions are enhanced at high bias leads to a range of striking effects in a two-dimensional electron gas. This regime of transport is quite different than the ballistic transport in which particles propagate coherently with no intercarrier energy transfer and the diffusive transport in which the momentum of the electron system is lost with the involvement of the phonons. Quite a few hydrodynamic phenomena observed in classical gasses have the electrical analogs in the current flow. When intercarrier scattering events dominate the transport, the momentum sharing via narrow angle scattering among the hot and cold electrons lead to negative resistance and electron pumping which can be viewed as the analog of the Bernoulli-Venturi effect observed classical gasses. The recent experimental findings and the background work in the field are reviewed.

  18. Center Line Slope Analysis in Two-Dimensional Electronic Spectroscopy

    OpenAIRE

    ?anda, Franti?ek; Perl?k, V?clav; Lincoln, Craig N.; Hauer, J?rgen

    2015-01-01

    Center line slope (CLS) analysis in 2D infrared spectroscopy has been extensively used to extract frequency?frequency correlation functions of vibrational transitions. We apply this concept to 2D electronic spectroscopy, where CLS is a measure of electronic gap fluctuations. The two domains, infrared and electronic, possess differences: In the infrared, the frequency fluctuations are classical, often slow and Gaussian. In contrast, electronic spectra are subject to fast spectral diffusion and...

  19. Surface Passivation in Empirical Tight Binding

    OpenAIRE

    He, Yu; Tan, Yaohua; Jiang, Zhengping; Povolotskyi, Michael; Klimeck, Gerhard; Kubis, Tillmann

    2015-01-01

    Empirical Tight Binding (TB) methods are widely used in atomistic device simulations. Existing TB methods to passivate dangling bonds fall into two categories: 1) Method that explicitly includes passivation atoms is limited to passivation with atoms and small molecules only. 2) Method that implicitly incorporates passivation does not distinguish passivation atom types. This work introduces an implicit passivation method that is applicable to any passivation scenario with appropriate parameter...

  20. Terahertz Plasma Waves in Two Dimensional Quantum Electron Gas with Electron Scattering

    International Nuclear Information System (INIS)

    Zhang Liping

    2015-01-01

    We investigate the Terahertz (THz) plasma waves in a two-dimensional (2D) electron gas in a nanometer field effect transistor (FET) with quantum effects, the electron scattering, the thermal motion of electrons and electron exchange-correlation. We find that, while the electron scattering, the wave number along y direction and the electron exchange-correlation suppress the radiation power, but the thermal motion of electrons and the quantum effects can amplify the radiation power. The radiation frequency decreases with electron exchange-correlation contributions, but increases with quantum effects, the wave number along y direction and thermal motion of electrons. It is worth mentioning that the electron scattering has scarce influence on the radiation frequency. These properties could be of great help to the realization of practical THz plasma oscillations in nanometer FET. (paper)

  1. Noise rectifier based on the two-dimensional electron gas

    Energy Technology Data Exchange (ETDEWEB)

    Cheremisin, M. V., E-mail: tcher_max@yahoo.com [Ioffe Physical-Technical Institute (Russian Federation)

    2012-09-15

    The dc voltage observed at low temperatures in a 2D electron sample in the absence of noticeable external excitations [1] is accounted by the Schottky contact rectification of the noise generated in the measuring circuit. The rectified voltage is shown to depend on the asymmetry of the contact pair. The dependence of the rectified voltage on the noise amplitude first follows the trivial quadratic law, then exhibits a nearly linear behavior, and finally, levels off.

  2. Electronic properties in a two-dimensional disordered electron liquid: Spin-valley interplay

    International Nuclear Information System (INIS)

    Burmistrov, I. S.; Chtchelkatchev, N. M.

    2008-01-01

    We report a detailed study of the influence of the spin and valley splittings on such physical observables of the two-dimensional disordered electron liquid as resistivity and spin and valley susceptibilities. We explain qualitatively the nonmonotonic dependence of the resistivity on temperature in the presence of a parallel magnetic field. In the presence of either spin or valley splitting we predict a temperature dependence of the resistivity with two maximum points

  3. OLIFE: Tight Binding Code for Transmission Coefficient Calculation

    Science.gov (United States)

    Mijbil, Zainelabideen Yousif

    2018-05-01

    A new and human friendly transport calculation code has been developed. It requires a simple tight binding Hamiltonian as the only input file and uses a convenient graphical user interface to control calculations. The effect of magnetic field on junction has also been included. Furthermore the transmission coefficient can be calculated between any two points on the scatterer which ensures high flexibility to check the system. Therefore Olife can highly be recommended as an essential tool for pretesting studying and teaching electron transport in molecular devices that saves a lot of time and effort.

  4. Determining the static electronic and vibrational energy correlations via two-dimensional electronic-vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Dong, Hui; Lewis, Nicholas H. C.; Oliver, Thomas A. A.; Fleming, Graham R., E-mail: grfleming@lbl.gov [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, Californial 94720 (United States); Kavli Energy NanoSciences Institute at Berkeley, Berkeley, California 94720 (United States)

    2015-05-07

    Changes in the electronic structure of pigments in protein environments and of polar molecules in solution inevitably induce a re-adaption of molecular nuclear structure. Both changes of electronic and vibrational energies can be probed with visible or infrared lasers, such as two-dimensional electronic spectroscopy or vibrational spectroscopy. The extent to which the two changes are correlated remains elusive. The recent demonstration of two-dimensional electronic-vibrational (2DEV) spectroscopy potentially enables a direct measurement of this correlation experimentally. However, it has hitherto been unclear how to characterize the correlation from the spectra. In this paper, we present a theoretical formalism to demonstrate the slope of the nodal line between the excited state absorption and ground state bleach peaks in the spectra as a characterization of the correlation between electronic and vibrational transition energies. We also show the dynamics of the nodal line slope is correlated to the vibrational spectral dynamics. Additionally, we demonstrate the fundamental 2DEV spectral line-shape of a monomer with newly developed response functions.

  5. Surface Passivation in Empirical Tight Binding

    Science.gov (United States)

    He, Yu; Tan, Yaohua; Jiang, Zhengping; Povolotskyi, Michael; Klimeck, Gerhard; Kubis, Tillmann

    2016-03-01

    Empirical Tight Binding (TB) methods are widely used in atomistic device simulations. Existing TB methods to passivate dangling bonds fall into two categories: 1) Method that explicitly includes passivation atoms is limited to passivation with atoms and small molecules only. 2) Method that implicitly incorporates passivation does not distinguish passivation atom types. This work introduces an implicit passivation method that is applicable to any passivation scenario with appropriate parameters. This method is applied to a Si quantum well and a Si ultra-thin body transistor oxidized with SiO2 in several oxidation configurations. Comparison with ab-initio results and experiments verifies the presented method. Oxidation configurations that severely hamper the transistor performance are identified. It is also shown that the commonly used implicit H atom passivation overestimates the transistor performance.

  6. Nonlocality, Correlations, and Magnetotransport in a Spatially Modulated Two-Dimensional Electron Gas

    Science.gov (United States)

    Raichev, O. E.

    2018-04-01

    It is shown that the classical commensurability phenomena in weakly modulated two-dimensional electron systems is a manifestation of the intrinsic properties of the correlation functions describing a homogeneous electron gas in a magnetic field. The theory demonstrates the importance for consideration of nonlocal response and removes the gap between classical and quantum approaches to magnetotransport in such systems.

  7. Strongly anisotropic spin-orbit splitting in a two-dimensional electron gas

    DEFF Research Database (Denmark)

    Michiardi, Matteo; Bianchi, Marco; Dendzik, Maciej

    2015-01-01

    Near-surface two-dimensional electron gases on the topological insulator Bi$_2$Te$_2$Se are induced by electron doping and studied by angle-resolved photoemission spectroscopy. A pronounced spin-orbit splitting is observed for these states. The $k$-dependent splitting is strongly anisotropic to a...

  8. Optical-phonon-induced frictional drag in coupled two-dimensional electron gases

    DEFF Research Database (Denmark)

    Hu, Ben Yu-Kuang

    1998-01-01

    The role of optical phonons in frictional drag between two adjacent but electrically isolated two-dimensional electron gases is investigated. Since the optical phonons in III-V materials have a considerably larger coupling to electrons than acoustic phonons (which are the dominant drag mechanism ...

  9. Spin-polarized transport in a two-dimensional electron gas with interdigital-ferromagnetic contacts

    DEFF Research Database (Denmark)

    Hu, C.-M.; Nitta, Junsaku; Jensen, Ane

    2001-01-01

    Ferromagnetic contacts on a high-mobility, two-dimensional electron gas (2DEG) in a narrow gap semiconductor with strong spin-orbit interaction are used to investigate spin-polarized electron transport. We demonstrate the use of magnetized contacts to preferentially inject and detect specific spi...

  10. Tight-binding tunneling amplitude of an optical lattice

    International Nuclear Information System (INIS)

    Arzamasovs, Maksims; Liu, Bo

    2017-01-01

    The particle in a periodic potential is an important topic in an undergraduate quantum mechanics curriculum and a stepping stone on the way to more advanced topics, such as courses on interacting electrons in crystalline solids, and graduate-level research in solid-state and condensed matter physics. The interacting many-body phenomena are usually described in terms of the second quantized lattice Hamiltonians which treat single-particle physics on the level of tight-binding approximation and add interactions on top of it. The aim of this paper is to show how the tight-binding tunneling amplitude can be related to the strength of the periodic potential for the case of a cosine potential used in the burgeoning field of ultracold atoms. We show how to approach the problem of computing the tunneling amplitude of a deep lattice using the JWKB (Jeffreys–Wentzel–Kramers–Brillouin, also known as semiclassical) approximation. We also point out that care should be taken when applying the method of the linear combination of atomic orbitals (LCAO) in an optical lattice context. A summary of the exact solution in terms of Mathieu functions is also given. (paper)

  11. Tight-binding tunneling amplitude of an optical lattice

    Science.gov (United States)

    Arzamasovs, Maksims; Liu, Bo

    2017-11-01

    The particle in a periodic potential is an important topic in an undergraduate quantum mechanics curriculum and a stepping stone on the way to more advanced topics, such as courses on interacting electrons in crystalline solids, and graduate-level research in solid-state and condensed matter physics. The interacting many-body phenomena are usually described in terms of the second quantized lattice Hamiltonians which treat single-particle physics on the level of tight-binding approximation and add interactions on top of it. The aim of this paper is to show how the tight-binding tunneling amplitude can be related to the strength of the periodic potential for the case of a cosine potential used in the burgeoning field of ultracold atoms. We show how to approach the problem of computing the tunneling amplitude of a deep lattice using the JWKB (Jeffreys-Wentzel-Kramers-Brillouin, also known as semiclassical) approximation. We also point out that care should be taken when applying the method of the linear combination of atomic orbitals (LCAO) in an optical lattice context. A summary of the exact solution in terms of Mathieu functions is also given.

  12. Perspectives from ab-initio and tight-binding: Applications to transition metal compounds and superlattices

    Science.gov (United States)

    Venkataraman, Vijay Shankar

    The experimental and theoretical study of transition metal compounds have occupied condensed matter physicists for the best part of the last century. The rich variety of physical behaviour exhibited by these compounds owes its origin to the subtle balance of the energy scales at play for the d orbitals. In this thesis, we study three different systems comprised of transition metal atoms from the third, the fourth, and the fifth group of the periodic table using a combination of ab-initio density functional theory (DFT) computations and effective tight-binding models for the electronic properties. We first consider the electronic properties of artificially fabricated perovskite superlattices of the form [(SrIrO3)m / SrTiO3] with integer m denoting the number of layers of SrIrO3. After discussing the results of experiments undertaken by our collaborators, we present the results of our DFT calculations and build tight-binding models for the m = 1 and m = 2 superlattices. The active ingredient is found to be the 5d orbitals with significant spin-orbit coupling. We then study the energies of magnetic ground states within DFT and compare and contrast our results with those obtained for the bulk Ruddlesden-Popper iridates. Together with experimental measurements, our results suggest that these superlattices are an exciting venue to probe the magnetism and metal-insulator transitions that occur from the intricate balance of the spin-orbit coupling and electron interactions, as has been reported for their bulk counterparts. Next, we consider alpha-RuCl3, a honeycomb lattice compound. We first show using DFT calculations in conjunction with experiments performed by our collaborators, how spin-orbit coupling in the 4d orbitals of Ru is essential to understand the insulating state realized in this compound. Then, in the latter half of the chapter, we study the magnetic ground states of a two-dimensional analogue of alpha-RuCl3 in weak and strong-coupling regimes obtained from

  13. Improved Density Functional Tight Binding Potentials for Metalloid Aluminum Clusters

    Science.gov (United States)

    2016-06-01

    unlimited IMPROVED DENSITY-FUNCTIONAL TIGHT BINDING POTENTIALS FOR METALLOID ALUMINUM CLUSTERS by Joon H. Kim June 2016 Thesis Advisor...DATES COVERED Master’s thesis 4. TITLE AND SUBTITLE IMPROVED DENSITY-FUNCTIONAL TIGHT BINDING POTENTIALS FOR METALLOID ALUMINUM CLUSTERS 5. FUNDING...repulsive potentials for use in density-functional tight binding (DFTB) simulations of low-valence aluminum metalloid clusters . These systems are under

  14. Density-functional tight-binding investigation of the structure, stability and material properties of nickel hydroxide nanotubes

    Science.gov (United States)

    Jahangiri, Soran; Mosey, Nicholas J.

    2018-01-01

    Nickel hydroxide is a material composed of two-dimensional layers that can be rolled up to form cylindrical nanotubes belonging to a class of inorganic metal hydroxide nanotubes that are candidates for applications in catalysis, energy storage, and microelectronics. The stabilities and other properties of this class of inorganic nanotubes have not yet been investigated in detail. The present study uses self-consistent-charge density-functional tight-binding calculations to examine the stabilities, mechanical properties, and electronic properties of nickel hydroxide nanotubes along with the energetics associated with the adsorption of water by these systems. The tight-binding model was parametrized for this system based on the results of first-principles calculations. The stabilities of the nanotubes were examined by calculating strain energies and performing molecular dynamics simulations. The results indicate that single-walled nickel hydroxide nanotubes are stable at room temperature, which is consistent with experimental investigations. The nanotubes possess size-dependent mechanical properties that are similar in magnitude to those of other inorganic nanotubes. The electronic properties of the nanotubes were also found to be size-dependent and small nickel oxyhydroxide nanotubes are predicted to be semiconductors. Despite this size-dependence, both the mechanical and electronic properties were found to be almost independent of the helical structure of the nanotubes. The calculations also show that water molecules have higher adsorption energies when binding to the interior of the nickel hydroxide nanotubes when compared to adsorption in nanotubes formed from other two-dimensional materials such as graphene. The increased adsorption energy is due to the hydrophilic nature of nickel hydroxide. Due to the broad applications of nickel hydroxide, the nanotubes investigated here are also expected to be used in catalysis, electronics, and clean energy production.

  15. Model of two-dimensional electron gas formation at ferroelectric interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Aguado-Puente, P.; Bristowe, N. C.; Yin, B.; Shirasawa, R.; Ghosez, Philippe; Littlewood, P. B.; Artacho, Emilio

    2015-07-01

    The formation of a two-dimensional electron gas at oxide interfaces as a consequence of polar discontinuities has generated an enormous amount of activity due to the variety of interesting effects it gives rise to. Here, we study under what circumstances similar processes can also take place underneath ferroelectric thin films. We use a simple Landau model to demonstrate that in the absence of extrinsic screening mechanisms, a monodomain phase can be stabilized in ferroelectric films by means of an electronic reconstruction. Unlike in the LaAlO3/SrTiO3 heterostructure, the emergence with thickness of the free charge at the interface is discontinuous. This prediction is confirmed by performing first-principles simulations of free-standing slabs of PbTiO3. The model is also used to predict the response of the system to an applied electric field, demonstrating that the two-dimensional electron gas can be switched on and off discontinuously and in a nonvolatile fashion. Furthermore, the reversal of the polarization can be used to switch between a two-dimensional electron gas and a two-dimensional hole gas, which should, in principle, have very different transport properties. We discuss the possible formation of polarization domains and how such configuration competes with the spontaneous accumulation of free charge at the interfaces.

  16. Phase-Dependent Resistance in a Superconductor—Two-Dimensional-Electron-Gas Quasiparticle Interferometer

    NARCIS (Netherlands)

    Dimoulas, A.; Heida, J.P.; Wees, B.J. v.; Klapwijk, T.M.; Graaf, W. v.d.; Borghs, G.

    1995-01-01

    We have investigated the interplay between Josephson coupling and quasiparticle interference effects in the resistance of a two-dimensional electron gas connected to superconducting electrodes with an interrupted ring geometry. By reducing the influence of the Josephson coupling strength at high dc

  17. Band Alignment Determination of Two-Dimensional Heterojunctions and Their Electronic Applications

    KAUST Repository

    Chiu, Ming-Hui

    2018-01-01

    Two-dimensional (2D) layered materials such as MoS2 have been recognized as high on-off ratio semiconductors which are promising candidates for electronic and optoelectronic devices. In addition to the use of individual 2D materials, the accelerated

  18. Direct Measurement of the Band Structure of a Buried Two-Dimensional Electron Gas

    DEFF Research Database (Denmark)

    Miwa, Jill; Hofmann, Philip; Simmons, Michelle Y.

    2013-01-01

    We directly measure the band structure of a buried two dimensional electron gas (2DEG) using angle resolved photoemission spectroscopy. The buried 2DEG forms 2 nm beneath the surface of p-type silicon, because of a dense delta-type layer of phosphorus n-type dopants which have been placed there...

  19. Dielectric response of molecules in empirical tight-binding theory

    Science.gov (United States)

    Boykin, Timothy B.; Vogl, P.

    2002-01-01

    In this paper we generalize our previous approach to electromagnetic interactions within empirical tight-binding theory to encompass molecular solids and isolated molecules. In order to guarantee physically meaningful results, we rederive the expressions for relevant observables using commutation relations appropriate to the finite tight-binding Hilbert space. In carrying out this generalization, we examine in detail the consequences of various prescriptions for the position and momentum operators in tight binding. We show that attempting to fit parameters of the momentum matrix directly generally results in a momentum operator which is incompatible with the underlying tight-binding model, while adding extra position parameters results in numerous difficulties, including the loss of gauge invariance. We have applied our scheme, which we term the Peierls-coupling tight-binding method, to the optical dielectric function of the molecular solid PPP, showing that this approach successfully predicts its known optical properties even in the limit of isolated molecules.

  20. Absolute Negative Resistance Induced by Directional Electron-Electron Scattering in a Two-Dimensional Electron Gas

    Science.gov (United States)

    Kaya, Ismet I.; Eberl, Karl

    2007-05-01

    A three-terminal device formed by two electrostatic barriers crossing an asymmetrically patterned two-dimensional electron gas displays an unusual potential depression at the middle contact, yielding absolute negative resistance. The device displays momentum and current transfer ratios that far exceed unity. The observed reversal of the current or potential in the middle terminal can be interpreted as the analog of Bernoulli’s effect in a Fermi liquid. The results are explained by directional scattering of electrons in two dimensions.

  1. Kinetics of two-dimensional electron plasma, interacting with fluctuating potential

    International Nuclear Information System (INIS)

    Boiko, I.I.; Sirenko, Y.M.

    1990-01-01

    In this paper, from the first principles, after the fashion of Klimontovich, the authors derive quantum kinetic equation for electron gas, inhomogeneous in z-direction and homogeneous in XY-plane. Special attention is given to the systems with quasi-two-dimensional electron gas (2 DEG), which are widely explored now. Both interaction between the particles of 2 DEG (in general, of several sorts), and interaction with an external system (phonons, impurities, after change carries etc.) are considered. General theory is used to obtain energy and momentum balance equations and relaxation frequencies for 2 DEG in the basis of plane waves. The case of crossed electric and magnetic fields is also treated. As an illustration the problems of 2 DEG scattering on semibounded three-dimensional electron gas and on two-dimensional hole gas are considered; transverse conductivity of nondegenerate 2 DEG, scattered by impurities in ultraquantum magnetic field, is calculated

  2. Two-dimensional electron gas in monolayer InN quantum wells

    International Nuclear Information System (INIS)

    Pan, W.; Wang, G. T.; Dimakis, E.; Moustakas, T. D.; Tsui, D. C.

    2014-01-01

    We report in this letter experimental results that confirm the two-dimensional nature of the electron systems in a superlattice structure of 40 InN quantum wells consisting of one monolayer of InN embedded between 10 nm GaN barriers. The electron density and mobility of the two-dimensional electron system (2DES) in these InN quantum wells are 5 × 10 15  cm −2 (or 1.25 × 10 14  cm −2 per InN quantum well, assuming all the quantum wells are connected by diffused indium contacts) and 420 cm 2 /Vs, respectively. Moreover, the diagonal resistance of the 2DES shows virtually no temperature dependence in a wide temperature range, indicating the topological nature of the 2DES

  3. Two-dimensional electron flow in pulsed power transmission lines and plasma opening switches

    International Nuclear Information System (INIS)

    Church, B.W.; Longcope, D.W.; Ng, C.K.; Sudan, R.N.

    1991-01-01

    The operation of magnetically insulated transmission lines (MITL) and the interruption of current in a plasma opening switch (POS) are determined by the physics of the electrons emitted by the cathode surface. A mathematical model describes the self-consistent two-dimensional flow of an electron fluid. A finite element code, FERUS, has been developed to solve the two equations which describe Poisson's and Ampere's law in two dimensions. The solutions from this code are obtained for parameters where the electron orbits are considerably modified by the self-magnetic field of the current. Next, the self-insulated electron flow in a MITL with a step change in cross-section is studied using a conventional two-dimensional fully electromagnetic particle-in-cell code, MASK. The equations governing two-dimensional quasi-static electron flow are solved numerically by a third technique which is suitable for predicting current interruption in a POS. The object of the study is to determine the critical load impedance, Z CL , required for current interruption for a given applied voltage, cathode voltage and plasma length. (author). 9 refs, 5 figs

  4. Growth and electronic properties of two-dimensional systems on (110) oriented GaAs

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, F.

    2005-07-01

    As the only non-polar plane the (110) surface has a unique role in GaAs. Together with Silicon as a dopant it is an important substrate orientation for the growth of n-type or p-type heterostructures. As a consequence, this thesis will concentrate on growth and research on that surface. In the course of this work we were able to realize two-dimensional electron systems with the highest mobilities reported so far on this orientation. Therefore, we review the necessary growth conditions and the accompanying molecular process. The two-dimensional electron systems allowed the study of a new, intriguing transport anisotropy not explained by current theory. Moreover, we were the first growing a two-dimensional hole gas on (110) GaAs with Si as dopant. For this purpose we invented a new growth modulation technique necessary to retrieve high mobility systems. In addition, we discovered and studied the metal-insulator transition in thin bulk p-type layers on (110) GaAs. Besides we investigated the activation process related to the conduction in the valence band and a parallelly conducting hopping band. The new two-dimensional hole gases revealed interesting physics. We studied the zero B-field spin splitting in these systems and compared it with the known theory. Furthermore, we investigated the anisotropy of the mobility. As opposed to the expectations we observed a strong persistent photoconductivity in our samples. Landau levels for two dimensional hole systems are non-linear and can show anticrossings. For the first time we were able to resolve anticrossings in a transport experiment and study the corresponding activation process. Finally, we compared these striking results with theoretical calculations. (orig.)

  5. Magnetoresistance of a two-dimensional electron gas in a random magnetic field

    DEFF Research Database (Denmark)

    Smith, Anders; Taboryski, Rafael Jozef; Hansen, Luise Theil

    1994-01-01

    We report magnetoresistance measurements on a two-dimensional electron gas made from a high-mobility GaAs/AlxGa1-xAs heterostructure, where the externally applied magnetic field was expelled from regions of the semiconductor by means of superconducting lead grains randomly distributed on the surf...... on the surface of the sample. A theoretical explanation in excellent agreement with the experiment is given within the framework of the semiclassical Boltzmann equation. © 1994 The American Physical Society...

  6. Consistent calculation of the stopping power for slow ions in two-dimensional electron gases

    International Nuclear Information System (INIS)

    Wang, You-Nian; Ma, Teng-Gai

    1997-01-01

    Within the framework of quantum scattering theory, we present a consistent calculation of the stopping power for slow protons and antiprotons moving in two-dimensional electron gases. The Friedel sum rule is used to determine the screening constant in the scattering potential. For the stopping power our results are compared with that of the random-phase approximation dielectric theory and that predicted by the linear Thomas-Fermi potential. copyright 1997 The American Physical Society

  7. Many electron variational ground state of the two dimensional Anderson lattice

    International Nuclear Information System (INIS)

    Zhou, Y.; Bowen, S.P.; Mancini, J.D.

    1991-02-01

    A variational upper bound of the ground state energy of two dimensional finite Anderson lattices is determined as a function of lattice size (up to 16 x 16). Two different sets of many-electron basis vectors are used to determine the ground state for all values of the coulomb integral U. This variational scheme has been successfully tested for one dimensional models and should give good estimates in two dimensions

  8. Magnetoresistance calculations for a two-dimensional electron gas with unilateral short-period strong modulation

    Czech Academy of Sciences Publication Activity Database

    Výborný, Karel; Smrčka, Ludvík

    2002-01-01

    Roč. 66, č. 20 (2002), s. 205318-1 - 205318-8 ISSN 0163-1829 R&D Projects: GA ČR GA202/01/0754 Institutional research plan: CEZ:AV0Z1010914 Keywords : magnetoresistance * short-period superlattices * two-dimensional electron gas Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.327, year: 2002

  9. Thermoelectric power and topological transitions in quasi-two-dimensional electronic systems

    International Nuclear Information System (INIS)

    Blanter, Ya.M.; Pantsulaya, A.V.; Varlamov, A.A.

    1991-05-01

    Electron-impurity relaxation time and the thermoelectric power (TEP) of quasi-two-dimensional electron gas are calculated. Two cases are discussed: the isotropic spectrum and the electronic topological transition (ETT) of the ''neck-breaking'' type. Methods of thermal diagramatic technique are used for the calculation. It is found that the TEP in the vicinity of the ETT greatly exceeds its background value. The results of experimental investigations of the TEP in the metal-oxide-semiconductor structures are compared with the predictions of the proposed theory. (author). 17 refs, 5 figs

  10. A scaling analysis of electronic localization in two-dimensional random media

    International Nuclear Information System (INIS)

    Ye Zhen

    2003-01-01

    By an improved scaling analysis, we suggest that there may appear two possibilities concerning the electronic localization in two-dimensional random media. The first is that all electronic states are localized in two dimensions, as conjectured previously. The second possibility is that electronic behaviors in two- and three-dimensional random systems are similar, in agreement with a recent calculation based on a direct calculation of the conductance with the use of the Kubo formula. In this case, non-localized states are possible in two dimensions, and have some peculiar properties. A few predictions are proposed. Moreover, the present analysis accommodates results from the previous scaling analysis

  11. Electronic and Optical Properties of Two-Dimensional GaN from First-Principles.

    Science.gov (United States)

    Sanders, Nocona; Bayerl, Dylan; Shi, Guangsha; Mengle, Kelsey A; Kioupakis, Emmanouil

    2017-12-13

    Gallium nitride (GaN) is an important commercial semiconductor for solid-state lighting applications. Atomically thin GaN, a recently synthesized two-dimensional material, is of particular interest because the extreme quantum confinement enables additional control of its light-emitting properties. We performed first-principles calculations based on density functional and many-body perturbation theory to investigate the electronic, optical, and excitonic properties of monolayer and bilayer two-dimensional (2D) GaN as a function of strain. Our results demonstrate that light emission from monolayer 2D GaN is blueshifted into the deep ultraviolet range, which is promising for sterilization and water-purification applications. Light emission from bilayer 2D GaN occurs at a similar wavelength to its bulk counterpart due to the cancellation of the effect of quantum confinement on the optical gap by the quantum-confined Stark shift. Polarized light emission at room temperature is possible via uniaxial in-plane strain, which is desirable for energy-efficient display applications. We compare the electronic and optical properties of freestanding two-dimensional GaN to atomically thin GaN wells embedded within AlN barriers in order to understand how the functional properties are influenced by the presence of barriers. Our results provide microscopic understanding of the electronic and optical characteristics of GaN at the few-layer regime.

  12. Orbital order and effective mass enhancement in t2 g two-dimensional electron gases

    Science.gov (United States)

    Tolsma, John; Principi, Alessandro; Polini, Marco; MacDonald, Allan

    2015-03-01

    It is now possible to prepare d-electron two-dimensional electron gas systems that are confined near oxide heterojunctions and contain t2 g electrons with a density much smaller than one electron per metal atom. I will discuss a generic model that captures all qualitative features of electron-electron interaction physics in t2 g two-dimensional electron gas systems, and the use of a GW approximation to explore t2 g quasiparticle properties in this new context. t2 g electron gases contain a high density isotropic light mass xy component and low-density xz and yz anisotropic components with light and heavy masses in orthogonal directions. The high density light mass band screens interactions within the heavy bands. As a result the wave vector dependence of the self-energy is reduced and the effective mass is increased. When the density in the heavy bands is low, the difference in anisotropy between the two heavy bands favors orbital order. When orbital order does not occur, interactions still reshape the heavy-band Fermi surfaces. I will discuss these results in the context of recently reported magnetotransport experiments.

  13. Microwave emulations and tight-binding calculations of transport in polyacetylene

    International Nuclear Information System (INIS)

    Stegmann, Thomas; Franco-Villafañe, John A.; Ortiz, Yenni P.; Kuhl, Ulrich; Mortessagne, Fabrice; Seligman, Thomas H.

    2017-01-01

    A novel approach to investigate the electron transport of cis- and trans-polyacetylene chains in the single-electron approximation is presented by using microwave emulation measurements and tight-binding calculations. In the emulation we take into account the different electronic couplings due to the double bonds leading to coupled dimer chains. The relative coupling constants are adjusted by DFT calculations. For sufficiently long chains a transport band gap is observed if the double bonds are present, whereas for identical couplings no band gap opens. The band gap can be observed also in relatively short chains, if additional edge atoms are absent, which cause strong resonance peaks within the band gap. The experimental results are in agreement with our tight-binding calculations using the nonequilibrium Green's function method. The tight-binding calculations show that it is crucial to include third nearest neighbor couplings to obtain the gap in the cis-polyacetylene. - Highlights: • Electronic transport in individual polyacetylene chains is studied. • Microwave emulation experiments and tight-binding calculations agree well. • In long chains a band-gap opens due the dimerization of the chain. • In short chains edge atoms cause strong resonance peaks in the center of the band-gap.

  14. Microwave emulations and tight-binding calculations of transport in polyacetylene

    Energy Technology Data Exchange (ETDEWEB)

    Stegmann, Thomas, E-mail: stegmann@icf.unam.mx [Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Avenida Universidad s/n, 62210 Cuernavaca (Mexico); Franco-Villafañe, John A., E-mail: jofravil@fis.unam.mx [Instituto de Física, Benemérita Universidad Autónoma de Puebla, Apartado Postal J-48, 72570 Puebla (Mexico); Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Avenida Universidad s/n, 62210 Cuernavaca (Mexico); Ortiz, Yenni P. [Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Avenida Universidad s/n, 62210 Cuernavaca (Mexico); Kuhl, Ulrich [Université de Nice – Sophia Antipolis, Laboratoire de la Physique de la Matière Condensée, CNRS, Parc Valrose, 06108 Nice (France); Mortessagne, Fabrice, E-mail: fabrice.mortessagne@unice.fr [Université de Nice – Sophia Antipolis, Laboratoire de la Physique de la Matière Condensée, CNRS, Parc Valrose, 06108 Nice (France); Seligman, Thomas H. [Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Avenida Universidad s/n, 62210 Cuernavaca (Mexico); Centro Internacional de Ciencias, 62210 Cuernavaca (Mexico)

    2017-01-05

    A novel approach to investigate the electron transport of cis- and trans-polyacetylene chains in the single-electron approximation is presented by using microwave emulation measurements and tight-binding calculations. In the emulation we take into account the different electronic couplings due to the double bonds leading to coupled dimer chains. The relative coupling constants are adjusted by DFT calculations. For sufficiently long chains a transport band gap is observed if the double bonds are present, whereas for identical couplings no band gap opens. The band gap can be observed also in relatively short chains, if additional edge atoms are absent, which cause strong resonance peaks within the band gap. The experimental results are in agreement with our tight-binding calculations using the nonequilibrium Green's function method. The tight-binding calculations show that it is crucial to include third nearest neighbor couplings to obtain the gap in the cis-polyacetylene. - Highlights: • Electronic transport in individual polyacetylene chains is studied. • Microwave emulation experiments and tight-binding calculations agree well. • In long chains a band-gap opens due the dimerization of the chain. • In short chains edge atoms cause strong resonance peaks in the center of the band-gap.

  15. Spin-charge conversion in disordered two-dimensional electron gases lacking inversion symmetry

    Science.gov (United States)

    Huang, Chunli; Milletarı, Mirco; Cazalilla, Miguel A.

    2017-11-01

    We study the spin-charge conversion mechanisms in a two-dimensional gas of electrons moving in a smooth disorder potential by accounting for both Rashba-type and Mott's skew scattering contributions. We find that the quantum interference effects between spin-flip and skew scattering give rise to anisotropic spin precession scattering (ASP), a direct spin-charge conversion mechanism that was discovered in an earlier study of graphene decorated with adatoms [Huang et al., Phys. Rev. B 94, 085414 (2016), 10.1103/PhysRevB.94.085414]. Our findings suggest that, together with other spin-charge conversion mechanisms such as the inverse galvanic effect, ASP is a fairly universal phenomenon that should be present in disordered two-dimensional systems lacking inversion symmetry.

  16. Effect of impurities on the two-dimensional electron gas polarizability

    International Nuclear Information System (INIS)

    Nkoma, J.S.

    1980-06-01

    The polarizability for a two-dimensional electron gas is calculated in the presence of impurities by a Green function formalism. This leads to a system with finite mean free path due to electrons scattering off impurities. The calculated polarizability is found to be strongly dependent on the mean free path. The main feature is the suppression of the sharp corner at wave vector 2ksub(F) for finite mean free paths, and the pure metal result is recovered for the infinite mean free path. A possible application of the results to the transport properties of semiconductor inversion layers is discussed. (author)

  17. Nanoscale capacitance: A quantum tight-binding model

    Science.gov (United States)

    Zhai, Feng; Wu, Jian; Li, Yang; Lu, Jun-Qiang

    2017-01-01

    Landauer-Buttiker formalism with the assumption of semi-infinite electrodes as reservoirs has been the standard approach in modeling steady electron transport through nanoscale devices. However, modeling dynamic electron transport properties, especially nanoscale capacitance, is a challenging problem because of dynamic contributions from electrodes, which is neglectable in modeling macroscopic capacitance and mesoscopic conductance. We implement a self-consistent quantum tight-binding model to calculate capacitance of a nano-gap system consisting of an electrode capacitance C‧ and an effective capacitance Cd of the middle device. From the calculations on a nano-gap made of carbon nanotube with a buckyball therein, we show that when the electrode length increases, the electrode capacitance C‧ moves up while the effective capacitance Cd converges to a value which is much smaller than the electrode capacitance C‧. Our results reveal the importance of electrodes in modeling nanoscale ac circuits, and indicate that the concepts of semi-infinite electrodes and reservoirs well-accepted in the steady electron transport theory may be not applicable in modeling dynamic transport properties.

  18. Coulomb interactions in dense two-dimensional electron systems in a magnetic field

    International Nuclear Information System (INIS)

    Cheng, Szucheng.

    1988-01-01

    The simplest model of a two-dimensional system ignores the Coulomb interactions between the electrons. In this approximation, the electrons occupy the Landau levels, broadened by impurities and irregularities in the lattice. This independent electron approximation has usually been used to discuss observations for electron densities ρ and magnetic fields B where bar ν > 1 (bar ν triple-bond the number of Landau levels occupied). The most famous example is the theory of the integral Quantum Hall effect. However, when bar ν 1, electron-electron interactions should become important through the mixing of Landau levels. This thesis describes calculations for bar ν > 1 on phenomena which should be sensitive to electron-electron interactions: Wigner crystallization, the stability of the Landau levels under electron-electron interactions, the existence of quasiparticles and quasiholes, and the densities of states. The main results obtained concern: (1) The values of ρ and B where crystallization should occur when bar ν > 1. (2) The effect of electron-electron interactions in broadening the individual Landau levels, and in distributing the amplitudes for the excitation of independent electrons over many Landau levels. (3) The existence of quasiparticles and quasiholes whose lifetime is infinite near the Fermi level

  19. Third nearest neighbor parameterized tight binding model for graphene nano-ribbons

    Directory of Open Access Journals (Sweden)

    Van-Truong Tran

    2017-07-01

    Full Text Available The existing tight binding models can very well reproduce the ab initio band structure of a 2D graphene sheet. For graphene nano-ribbons (GNRs, the current sets of tight binding parameters can successfully describe the semi-conducting behavior of all armchair GNRs. However, they are still failing in reproducing accurately the slope of the bands that is directly associated with the group velocity and the effective mass of electrons. In this work, both density functional theory and tight binding calculations were performed and a new set of tight binding parameters up to the third nearest neighbors including overlap terms is introduced. The results obtained with this model offer excellent agreement with the predictions of the density functional theory in most cases of ribbon structures, even in the high-energy region. Moreover, this set can induce electron-hole asymmetry as manifested in results from density functional theory. Relevant outcomes are also achieved for armchair ribbons of various widths as well as for zigzag structures, thus opening a route for multi-scale atomistic simulation of large systems that cannot be considered using density functional theory.

  20. Two-dimensional electron density characterisation of arc interruption phenomenon in current-zero phase

    Science.gov (United States)

    Inada, Yuki; Kamiya, Tomoki; Matsuoka, Shigeyasu; Kumada, Akiko; Ikeda, Hisatoshi; Hidaka, Kunihiko

    2018-01-01

    Two-dimensional electron density imaging over free burning SF6 arcs and SF6 gas-blast arcs was conducted at current zero using highly sensitive Shack-Hartmann type laser wavefront sensors in order to experimentally characterise electron density distributions for the success and failure of arc interruption in the thermal reignition phase. The experimental results under an interruption probability of 50% showed that free burning SF6 arcs with axially asymmetric electron density profiles were interrupted with a success rate of 88%. On the other hand, the current interruption of SF6 gas-blast arcs was reproducibly achieved under locally reduced electron densities and the interruption success rate was 100%.

  1. Electron-phonon heat exchange in quasi-two-dimensional nanolayers

    Science.gov (United States)

    Anghel, Dragos-Victor; Cojocaru, Sergiu

    2017-12-01

    We study the heat power P transferred between electrons and phonons in thin metallic films deposited on free-standing dielectric membranes. The temperature range is typically below 1 K, such that the wavelengths of the excited phonon modes in the system is large enough so that the picture of a quasi-two-dimensional phonon gas is applicable. Moreover, due to the quantization of the components of the electron wavevectors perpendicular to the metal film's surface, the electrons spectrum forms also quasi two-dimensional sub-bands, as in a quantum well (QW). We describe in detail the contribution to the electron-phonon energy exchange of different electron scattering channels, as well as of different types of phonon modes. We find that heat flux oscillates strongly with thickness of the film d while having a much smoother variation with temperature (Te for the electrons temperature and Tph for the phonons temperature), so that one obtains a ridge-like landscape in the two coordinates, (d, Te) or (d, Tph), with crests and valleys aligned roughly parallel to the temperature axis. For the valley regions we find P ∝ Te3.5 - Tph3.5. From valley to crest, P increases by more than one order of magnitude and on the crests P cannot be represented by a simple power law. The strong dependence of P on d is indicative of the formation of the QW state and can be useful in controlling the heat transfer between electrons and crystal lattice in nano-electronic devices. Nevertheless, due to the small value of the Fermi wavelength in metals, the surface imperfections of the metallic films can reduce the magnitude of the oscillations of P vs. d, so this effect might be easier to observe experimentally in doped semiconductors.

  2. Resonances in a two-dimensional electron waveguide with a single δ-function scatterer

    International Nuclear Information System (INIS)

    Boese, Daniel; Lischka, Markus; Reichl, L. E.

    2000-01-01

    We study the conductance properties of a straight two-dimensional electron waveguide with an s-like scatterer modeled by a single δ-function potential with a finite number of modes. Even such a simple system exhibits interesting resonance phenomena. These resonances are explained in terms of quasibound states both by using a direct solution of the Schroedinger equation and by studying the Green's function of the system. Using the Green's function we calculate the survival probability as well as the power absorption, and show the influence of the quasibound states on these two quantities. (c) 2000 The American Physical Society

  3. Hall field-induced magnetoresistance oscillations of a two-dimensional electron system

    International Nuclear Information System (INIS)

    Kunold, A.; Torres, M.

    2008-01-01

    We develop a model of the nonlinear response to a dc electrical current of a two-dimensional electron system (2DES) placed on a magnetic field. Based on the exact solution to the Schroedinger equation in arbitrarily strong electric and magnetic fields, and separating the relative and guiding center coordinates, a Kubo-like formula for the current is worked out as a response to the impurity scattering. Self-consistent expressions determine the longitudinal and Hall components of the electric field in terms of the dc current. The differential resistivity displays strong Hall field-induced oscillations, in agreement with the main features of the phenomenon observed in recent experiments

  4. Two-dimensional spatial structure of the dissipative trapped-electron mode

    International Nuclear Information System (INIS)

    Rewoldt, G.; Tang, W.M.; Frieman, E.A.

    1976-09-01

    This paper deals with the complete two-dimensional structure of the dissipative trapped-electron mode over its full width, which may extend over several mode-rational surfaces. The complete integro-differential equation is studied in the limit k/sub r/rho/sub i/ less than 1, where rho/sub i/ is the ion gyroradius, and k/sub r/, the radial wavenumber, is regarded as a differential operator. This is converted into a matrix equation which is then solved by standard numerical methods

  5. Hall Conductivity in a Quasi-Two-Dimensional Disordered Electron System

    Institute of Scientific and Technical Information of China (English)

    YANG Yong-Hong; WANG Yong-Gang; LIU Mei

    2002-01-01

    By making use of the diagrammatic techniques in perturbation theory,we have investigated the Hall effect in a quasi-two-dimensional disordered electron system.In the weakly localized regime,the analytical expression for quantum correction to Hall conductivity has been obtained using the Kubo formalism and quasiclassical approximation.The relevant dimensional crossover behavior from three dimensions to two dimensions with decreasing the interlayer hopping energy is discussed.The quantum interference effect is shown to have a vanishing correction t,o the Hall coefficient.

  6. Modeling A.C. Electronic Transport through a Two-Dimensional Quantum Point Contact

    International Nuclear Information System (INIS)

    Aronov, I.E.; Beletskii, N.N.; Berman, G.P.; Campbell, D.K.; Doolen, G.D.; Dudiy, S.V.

    1998-01-01

    We present the results on the a.c. transport of electrons moving through a two-dimensional (2D) semiconductor quantum point contact (QPC). We concentrate our attention on the characteristic properties of the high frequency admittance (ωapproximately0 - 50 GHz), and on the oscillations of the admittance in the vicinity of the separatrix (when a channel opens or closes), in presence of the relaxation effects. The experimental verification of such oscillations in the admittance would be a strong confirmation of the semi-classical approach to the a.c. transport in a QPC, in the separatrix region

  7. Magneto-spin Hall conductivity of a two-dimensional electron gas

    OpenAIRE

    Milletari', M.; Raimondi, R.; Schwab, P.

    2008-01-01

    It is shown that the interplay of long-range disorder and in-plane magnetic field gives rise to an out-of-plane spin polarization and a finite spin Hall conductivity of the two-dimensional electron gas in the presence of Rashba spin-orbit coupling. A key aspect is provided by the electric-field induced in-plane spin polarization. Our results are obtained first in the \\textit{clean} limit where the spin-orbit splitting is much larger than the disorder broadening of the energy levels via the di...

  8. Spin injection into a two-dimensional electron gas using inter-digital-ferromagnetic contacts

    DEFF Research Database (Denmark)

    Hu, C.M.; Nitta, J.; Jensen, Ane

    2002-01-01

    We present a model that describes the spin injection across a single interface with two electrodes. The spin-injection rate across a typical hybrid junction made of ferromagnet (FM) and a two-dimensional electron gas (2DEG) is found at the percentage level. We perforin spin-injection-detection ex......-injection-detection experiment on devices with two ferromagnetic contacts on a 2DEG confined in an InAs quantum well. A spin-injection rate of 4.5% is estimated from the measured magnetoresistance....

  9. Spin–orbit coupling induced magnetoresistance oscillation in a dc biased two-dimensional electron system

    International Nuclear Information System (INIS)

    Wang, C M; Lei, X L

    2014-01-01

    We study dc-current effects on the magnetoresistance oscillation in a two-dimensional electron gas with Rashba spin-orbit coupling, using the balance-equation approach to nonlinear magnetotransport. In the weak current limit the magnetoresistance exhibits periodical Shubnikov-de Haas oscillation with changing Rashba coupling strength for a fixed magnetic field. At finite dc bias, the period of the oscillation halves when the interbranch contribution to resistivity dominates. With further increasing current density, the oscillatory resistivity exhibits phase inversion, i.e., magnetoresistivity minima (maxima) invert to maxima (minima) at certain values of the dc bias, which is due to the current-induced magnetoresistance oscillation. (paper)

  10. A two-dimensional laser-wire scanner for electron accelerators

    Energy Technology Data Exchange (ETDEWEB)

    Bosco, A. [Physics Department John Adams Institute for Accelerator Science at Royal Holloway, University of London, Egham, Surrey TW20 0EX (United Kingdom)], E-mail: alessio.bosco@rhul.ac.uk; Price, M.T.; Blair, G.A.; Boogert, S.T.; Boorman, G.; Malton, S.; Driouichi, C. [Physics Department John Adams Institute for Accelerator Science at Royal Holloway, University of London, Egham, Surrey TW20 0EX (United Kingdom); Kamps, T. [Berliner Elektronenspeicherring, Gesellschaft fur Synchrotronstrahlung, Albert Einstein-Str. 15, 12489 Berlin (Germany); Poirier, F.; Balewski, K.; Elsen, E.; Gharibyan, V.; Lewin, H.-C.; Schreiber, S.; Walker, N.; Wittenburg, K. [Deutsches Elektronen-Synchrotron, Notkestrasse 85, 22607 Hamburg (Germany)

    2008-07-21

    A two-dimensional laser-wire scanner capable of measuring the transverse charge profiles of an electron (or positron) bunch has been constructed at the PETRA accelerator in DESY. The development of the system is explained in this paper, along with descriptions of its photon detector and laser system. Results of transverse profile scans are presented for both horizontal and vertical directions. The measurement error is 1.3% from a multi-scan measurement in the vertical direction, where single scans can be performed in less than 50 s.

  11. New edge magnetoplasmon for a two-dimensional electron gas in a ring geometry

    International Nuclear Information System (INIS)

    Proetto, C.R.

    1992-09-01

    The dynamical response of a classical two-dimensional electron gas confined in a ring geometry under a perpendicular magnetic field is analysed. Within the hydrodynamical approach and in the strong magnetic field limit, a new set of antidot edge magnetoplasmons is obtained, corresponding to density oscillations circulating along the inner boundary of the ring and whose frequency increases with magnetic field. The associated self-induced distribution of densities and currents are presented, together with an analysis of the size dependence of these perimeter waves. (author). 15 refs, 4 figs

  12. On the exact spectra of two electrons confined by two-dimensional quantum dots

    International Nuclear Information System (INIS)

    Soldatov, A.V.; Bogolubov Jr, N.N.

    2005-12-01

    Applicability of the method of intermediate problems to investigation of the energy spectrum and eigenstates of a two- electron two-dimensional quantum dot (QD) formed by a parabolic confining potential is discussed. It is argued that the method of intermediate problems, which provides convergent improvable lower bound estimates for eigenvalues of linear half-bound Hermitian operators in Hilbert space, can be fused with the classical Rayleigh-Ritz variational method and stochastic variational method thus providing an efficient tool of verification of the results obtained so far by various analytical and numerical methods being of current usage for studies of quantum dot models. (author)

  13. Ultrafast carrier thermalization in lead iodide perovskite probed with two-dimensional electronic spectroscopy.

    Science.gov (United States)

    Richter, Johannes M; Branchi, Federico; Valduga de Almeida Camargo, Franco; Zhao, Baodan; Friend, Richard H; Cerullo, Giulio; Deschler, Felix

    2017-08-29

    In band-like semiconductors, charge carriers form a thermal energy distribution rapidly after optical excitation. In hybrid perovskites, the cooling of such thermal carrier distributions occurs on timescales of about 300 fs via carrier-phonon scattering. However, the initial build-up of the thermal distribution proved difficult to resolve with pump-probe techniques due to the requirement of high resolution, both in time and pump energy. Here, we use two-dimensional electronic spectroscopy with sub-10 fs resolution to directly observe the carrier interactions that lead to a thermal carrier distribution. We find that thermalization occurs dominantly via carrier-carrier scattering under the investigated fluences and report the dependence of carrier scattering rates on excess energy and carrier density. We extract characteristic carrier thermalization times from below 10 to 85 fs. These values allow for mobilities of 500 cm 2  V -1  s -1 at carrier densities lower than 2 × 10 19  cm -3 and limit the time for carrier extraction in hot carrier solar cells.Carrier-carrier scattering rates determine the fundamental limits of carrier transport and electronic coherence. Using two-dimensional electronic spectroscopy with sub-10 fs resolution, Richter and Branchi et al. extract carrier thermalization times of 10 to 85 fs in hybrid perovskites.

  14. Ballistic magnetotransport in a suspended two-dimensional electron gas with periodic antidot lattices

    Energy Technology Data Exchange (ETDEWEB)

    Zhdanov, E. Yu., E-mail: zhdanov@isp.nsc.ru; Pogosov, A. G.; Budantsev, M. V.; Pokhabov, D. A.; Bakarov, A. K. [Siberian Branch of the Russian Academy of Sciences, Rzhanov Institute of Semiconductor Physics (Russian Federation)

    2017-01-15

    The magnetoresistance of suspended semiconductor nanostructures with a two-dimensional electron gas structured by periodic square antidot lattices is studied. It is shown that the ballistic regime of electron transport is retained after detaching the sample from the substrate. Direct comparative analysis of commensurability oscillations of magnetoresistance and their temperature dependences in samples before and after suspension is performed. It is found that the temperature dependences are almost identical for non-suspended and suspended samples, whereas significant differences are observed in the nonlinear regime, caused by direct current passage. Commensurability oscillations in the suspended samples are more stable with respect to exposure to direct current, which can be presumably explained by electron–electron interaction enhancement after detaching nanostructures from the high-permittivity substrate.

  15. Two-dimensional electron gas in AlGaN/GaN heterostructures

    International Nuclear Information System (INIS)

    Li, J.Z.; Lin, J.Y.; Jiang, H.X.; Khan, M.A.; Chen, Q.

    1997-01-01

    The formation of a two-dimensional electron gas (2DEG) system by an AlGaN/GaN heterostructure has been further confirmed by measuring its electrical properties. The effect of persistent photoconductivity (PPC) has been observed and its unique features have been utilized to study the properties of 2DEG formed by the AlGaN/GaN heterointerface. Sharp electronic transitions from the first to the second subbands in the 2DEG channel have been observed by monitoring the 2DEG carrier mobility as a function of carrier concentration through the use of PPC. These results are expected to have significant implications on field-effect transistor and high electron mobility transistor applications based on the GaN system. copyright 1997 American Vacuum Society

  16. Stability enhancement and electronic tunability of two-dimensional SbIV compounds via surface functionalization

    Science.gov (United States)

    Zhou, Wenhan; Guo, Shiying; Liu, Xuhai; Cai, Bo; Song, Xiufeng; Zhu, Zhen; Zhang, Shengli

    2018-01-01

    We propose a family of hydrogenated- and halogenated-SbIV (SbIVX-2) materials that simultaneously have two-dimensional (2D) structures, high stability and appealing electronic properties. Based on first-principles total-energy and vibrational-spectra calculations, SbIVX-2 monolayers are found both thermally and dynamically stable. Varying IV and X elements can rationally tune the electronic properties of SbIVX-2 monolayers, effectively modulating the band gap from 0 to 3.42 eV. Regarding such superior stability and broad band-gap range, SbIVX-2 monolayers are expected to be synthesized in experiments and taken as promising candidates for low-dimensional electronic and optoelectronic devices, such as blue-to-ultraviolet light-emitting diodes (LED) and photodetectors.

  17. Liquid structure and freezing of the two-dimensional classical electron fluid

    International Nuclear Information System (INIS)

    Ballone, P.; Pastore, G.; Rovere, M.; Tosi, M.P.

    1984-11-01

    Accurate theoretical results are reported for the pair correlation function of the classical two-dimensional electron liquid with r -1 interactions at strong coupling. The approach involves an evaluation of the bridge diagram corrections to the hypernetted-chain approximation, the role of low dimensionality being evident, relative to the case of the three-dimensional classical plasma, in an enhanced sensitivity to long range correlations. The liquid structure results are utilized in a density-wave theory of first-order freezing into the triangular lattice, the calculated coupling strength at freezing being in reasonable agreement with computer simulation results and with data on electron films on a liquid-He surface. The stability of the triangular electron lattice against deformation into a body-centered rectangular lattice is also discussed. (author)

  18. Temperature dependent transport of two dimensional electrons in the integral quantum Hall regime

    International Nuclear Information System (INIS)

    Wi, H.P.

    1986-01-01

    This thesis is concerned with the temperature dependent electronic transport properties of a two dimensional electron gas subject to background potential fluctuations and a perpendicular magnetic field. The author carried out an extensive temperature dependent study of the transport coefficients, in the region of an integral quantum plateau, in an In/sub x/Ga/sub 1-x/As/InP heterostructure for 4.2K 10 cm -2 meV -1 ) even at the middle between two Landau levels, which is unexpected from model calculations based on short ranged randomness. In addition, the different T dependent behavior of rho/sub xx/ between the states in the tails and those near the center of a Landau level, indicates the existence of different electron states in a Landau level. Additionally, the author reports T-dependent transport measurements in the transition region between two quantum plateaus in several different materials

  19. Two-dimensional collective electron magnetotransport, oscillations, and chaos in a semiconductor superlattice

    Science.gov (United States)

    Bonilla, L. L.; Carretero, M.; Segura, A.

    2017-12-01

    When quantized, traces of classically chaotic single-particle systems include eigenvalue statistics and scars in eigenfuntions. Since 2001, many theoretical and experimental works have argued that classically chaotic single-electron dynamics influences and controls collective electron transport. For transport in semiconductor superlattices under tilted magnetic and electric fields, these theories rely on a reduction to a one-dimensional self-consistent drift model. A two-dimensional theory based on self-consistent Boltzmann transport does not support that single-electron chaos influences collective transport. This theory agrees with existing experimental evidence of current self-oscillations, predicts spontaneous collective chaos via a period doubling scenario, and could be tested unambiguously by measuring the electric potential inside the superlattice under a tilted magnetic field.

  20. Two-dimensional collective electron magnetotransport, oscillations, and chaos in a semiconductor superlattice.

    Science.gov (United States)

    Bonilla, L L; Carretero, M; Segura, A

    2017-12-01

    When quantized, traces of classically chaotic single-particle systems include eigenvalue statistics and scars in eigenfuntions. Since 2001, many theoretical and experimental works have argued that classically chaotic single-electron dynamics influences and controls collective electron transport. For transport in semiconductor superlattices under tilted magnetic and electric fields, these theories rely on a reduction to a one-dimensional self-consistent drift model. A two-dimensional theory based on self-consistent Boltzmann transport does not support that single-electron chaos influences collective transport. This theory agrees with existing experimental evidence of current self-oscillations, predicts spontaneous collective chaos via a period doubling scenario, and could be tested unambiguously by measuring the electric potential inside the superlattice under a tilted magnetic field.

  1. Quantum pump effect induced by a linearly polarized microwave in a two-dimensional electron gas.

    Science.gov (United States)

    Song, Juntao; Liu, Haiwen; Jiang, Hua

    2012-05-30

    A quantum pump effect is predicted in an ideal homogeneous two-dimensional electron gas (2DEG) that is normally irradiated by linearly polarized microwaves (MW). Without considering effects from spin-orbital coupling or the magnetic field, it is found that a polarized MW can continuously pump electrons from the longitudinal to the transverse direction, or from the transverse to the longitudinal direction, in the central irradiated region. The large pump current is obtained for both the low frequency limit and the high frequency case. Its magnitude depends on sample properties such as the size of the radiated region, the power and frequency of the MW, etc. Through the calculated results, the pump current should be attributed to the dominant photon-assisted tunneling processes as well as the asymmetry of the electron density of states with respect to the Fermi energy.

  2. Two dimensional molecular electronics spectroscopy for molecular fingerprinting, DNA sequencing, and cancerous DNA recognition.

    Science.gov (United States)

    Rajan, Arunkumar Chitteth; Rezapour, Mohammad Reza; Yun, Jeonghun; Cho, Yeonchoo; Cho, Woo Jong; Min, Seung Kyu; Lee, Geunsik; Kim, Kwang S

    2014-02-25

    Laser-driven molecular spectroscopy of low spatial resolution is widely used, while electronic current-driven molecular spectroscopy of atomic scale resolution has been limited because currents provide only minimal information. However, electron transmission of a graphene nanoribbon on which a molecule is adsorbed shows molecular fingerprints of Fano resonances, i.e., characteristic features of frontier orbitals and conformations of physisorbed molecules. Utilizing these resonance profiles, here we demonstrate two-dimensional molecular electronics spectroscopy (2D MES). The differential conductance with respect to bias and gate voltages not only distinguishes different types of nucleobases for DNA sequencing but also recognizes methylated nucleobases which could be related to cancerous cell growth. This 2D MES could open an exciting field to recognize single molecule signatures at atomic resolution. The advantages of the 2D MES over the one-dimensional (1D) current analysis can be comparable to those of 2D NMR over 1D NMR analysis.

  3. Phononic crystals of spherical particles: A tight binding approach

    Energy Technology Data Exchange (ETDEWEB)

    Mattarelli, M., E-mail: maurizio.mattarelli@fisica.unipg.it [NiPS Laboratory, Dipartimento di Fisica, Università di Perugia, Via Pascoli, 06100 Perugia (Italy); Secchi, M. [CMM - Fondazione Bruno Kessler, Via Sommarive 18, 38123 Trento (Italy); Dipartimento di Fisica, Università di Trento, Via Sommarive 14, 38123 Trento (Italy); Montagna, M. [Dipartimento di Fisica, Università di Trento, Via Sommarive 14, 38123 Trento (Italy)

    2013-11-07

    The vibrational dynamics of a fcc phononic crystal of spheres is studied and compared with that of a single free sphere, modelled either by a continuous homogeneous medium or by a finite cluster of atoms. For weak interaction among the spheres, the vibrational dynamics of the phononic crystal is described by shallow bands, with low degree of dispersion, corresponding to the acoustic spheroidal and torsional modes of the single sphere. The phonon displacements are therefore related to the vibrations of a sphere, as the electron wave functions in a crystal are related to the atomic wave functions in a tight binding model. Important dispersion is found for the two lowest phonon bands, which correspond to zero frequency free translation and rotation of a free sphere. Brillouin scattering spectra are calculated at some values of the exchanged wavevectors of the light, and compared with those of a single sphere. With weak interaction between particles, given the high acoustic impedance mismatch in dry systems, the density of phonon states consist of sharp bands separated by large gaps, which can be well accounted for by a single particle model. Based on the width of the frequency gaps, tunable with the particle size, and on the small number of dispersive acoustic phonons, such systems may provide excellent materials for application as sound or heat filters.

  4. Tight-binding treatment of conjugated polymers

    DEFF Research Database (Denmark)

    Lynge, Thomas Bastholm

    to the corresponding traditional silicon-based semiconductor components. If plastic based semiconductor components within the foreseeable future meet the expectations of combining high quality with limited production costs, then plastic based components are going to play a substantial role in the electronic industry...

  5. Correlation induced electron-hole asymmetry in quasi- two-dimensional iridates.

    Science.gov (United States)

    Pärschke, Ekaterina M; Wohlfeld, Krzysztof; Foyevtsova, Kateryna; van den Brink, Jeroen

    2017-09-25

    The resemblance of crystallographic and magnetic structures of the quasi-two-dimensional iridates Ba 2 IrO 4 and Sr 2 IrO 4 to La 2 CuO 4 points at an analogy to cuprate high-Tc superconductors, even if spin-orbit coupling is very strong in iridates. Here we examine this analogy for the motion of a charge (hole or electron) added to the antiferromagnetic ground state. We show that correlation effects render the hole and electron case in iridates very different. An added electron forms a spin polaron, similar to the cuprates, but the situation of a removed electron is far more complex. Many-body 5d 4 configurations form which can be singlet and triplet states of total angular momentum that strongly affect the hole motion. This not only has ramifications for the interpretation of (inverse-)photoemission experiments but also demonstrates that correlation physics renders electron- and hole-doped iridates fundamentally different.Some iridate compounds such as Sr 2 IrO 4 have electronic and atomic structures similar to quasi-2D copper oxides, raising the prospect of high temperature superconductivity. Here, the authors show that there is significant electron-hole asymmetry in iridates, contrary to expectations from the cuprates.

  6. Semiclassical magnetotransport in strongly spin-orbit coupled Rashba two-dimensional electron systems

    Science.gov (United States)

    Xiao, Cong; Li, Dingping

    2016-06-01

    Semiclassical magnetoelectric and magnetothermoelectric transport in strongly spin-orbit coupled Rashba two-dimensional electron systems is investigated. In the presence of a perpendicular classically weak magnetic field and short-range impurity scattering, we solve the linearized Boltzmann equation self-consistently. Using the solution, it is found that when Fermi energy E F locates below the band crossing point (BCP), the Hall coefficient is a nonmonotonic function of electron density n e and not inversely proportional to n e. While the magnetoresistance (MR) and Nernst coefficient vanish when E F locates above the BCP, non-zero MR and enhanced Nernst coefficient emerge when E F decreases below the BCP. Both of them are nonmonotonic functions of E F below the BCP. The different semiclassical magnetotransport behaviors between the two sides of the BCP can be helpful to experimental identifications of the band valley regime and topological change of Fermi surface in considered systems.

  7. Semiclassical magnetotransport in strongly spin–orbit coupled Rashba two-dimensional electron systems

    International Nuclear Information System (INIS)

    Xiao, Cong; Li, Dingping

    2016-01-01

    Semiclassical magnetoelectric and magnetothermoelectric transport in strongly spin–orbit coupled Rashba two-dimensional electron systems is investigated. In the presence of a perpendicular classically weak magnetic field and short-range impurity scattering, we solve the linearized Boltzmann equation self-consistently. Using the solution, it is found that when Fermi energy E F locates below the band crossing point (BCP), the Hall coefficient is a nonmonotonic function of electron density n e and not inversely proportional to n e . While the magnetoresistance (MR) and Nernst coefficient vanish when E F locates above the BCP, non-zero MR and enhanced Nernst coefficient emerge when E F decreases below the BCP. Both of them are nonmonotonic functions of E F below the BCP. The different semiclassical magnetotransport behaviors between the two sides of the BCP can be helpful to experimental identifications of the band valley regime and topological change of Fermi surface in considered systems. (paper)

  8. One-dimensional versus two-dimensional electronic states in vicinal surfaces

    International Nuclear Information System (INIS)

    Ortega, J E; Ruiz-Oses, M; Cordon, J; Mugarza, A; Kuntze, J; Schiller, F

    2005-01-01

    Vicinal surfaces with periodic arrays of steps are among the simplest lateral nanostructures. In particular, noble metal surfaces vicinal to the (1 1 1) plane are excellent test systems to explore the basic electronic properties in one-dimensional superlattices by means of angular photoemission. These surfaces are characterized by strong emissions from free-electron-like surface states that scatter at step edges. Thereby, the two-dimensional surface state displays superlattice band folding and, depending on the step lattice constant d, it splits into one-dimensional quantum well levels. Here we use high-resolution, angle-resolved photoemission to analyse surface states in a variety of samples, in trying to illustrate the changes in surface state bands as a function of d

  9. Resolving molecular vibronic structure using high-sensitivity two-dimensional electronic spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Bizimana, Laurie A.; Brazard, Johanna; Carbery, William P.; Gellen, Tobias; Turner, Daniel B., E-mail: dturner@nyu.edu [Department of Chemistry, New York University, 100 Washington Square East, New York, New York 10003 (United States)

    2015-10-28

    Coherent multidimensional optical spectroscopy is an emerging technique for resolving structure and ultrafast dynamics of molecules, proteins, semiconductors, and other materials. A current challenge is the quality of kinetics that are examined as a function of waiting time. Inspired by noise-suppression methods of transient absorption, here we incorporate shot-by-shot acquisitions and balanced detection into coherent multidimensional optical spectroscopy. We demonstrate that implementing noise-suppression methods in two-dimensional electronic spectroscopy not only improves the quality of features in individual spectra but also increases the sensitivity to ultrafast time-dependent changes in the spectral features. Measurements on cresyl violet perchlorate are consistent with the vibronic pattern predicted by theoretical models of a highly displaced harmonic oscillator. The noise-suppression methods should benefit research into coherent electronic dynamics, and they can be adapted to multidimensional spectroscopies across the infrared and ultraviolet frequency ranges.

  10. Terahertz Radiation Heterodyne Detector Using Two-Dimensional Electron Gas in a GaN Heterostructure

    Science.gov (United States)

    Karasik, Boris S.; Gill, John J.; Mehdi, Imran; Crawford, Timothy J.; Sergeev, Andrei V.; Mitin, Vladimir V.

    2012-01-01

    High-resolution submillimeter/terahertz spectroscopy is important for studying atmospheric and interstellar molecular gaseous species. It typically uses heterodyne receivers where an unknown (weak) signal is mixed with a strong signal from the local oscillator (LO) operating at a slightly different frequency. The non-linear mixer devices for this frequency range are unique and are not off-the-shelf commercial products. Three types of THz mixers are commonly used: Schottky diode, superconducting hot-electron bolometer (HEB), and superconductor-insulation-superconductor (SIS) junction. A HEB mixer based on the two-dimensional electron gas (2DEG) formed at the interface of two slightly dissimilar semiconductors was developed. This mixer can operate at temperatures between 100 and 300 K, and thus can be used with just passive radiative cooling available even on small spacecraft.

  11. Piecewise parabolic negative magnetoresistance of two-dimensional electron gas with triangular antidot lattice

    International Nuclear Information System (INIS)

    Budantsev, M. V.; Lavrov, R. A.; Pogosov, A. G.; Zhdanov, E. Yu.; Pokhabov, D. A.

    2011-01-01

    Extraordinary piecewise parabolic behavior of the magnetoresistance has been experimentally detected in the two-dimensional electron gas with a dense triangular lattice of antidots, where commensurability magnetoresistance oscillations are suppressed. The magnetic field range of 0–0.6 T can be divided into three wide regions, in each of which the magnetoresistance is described by parabolic dependences with high accuracy (comparable to the experimental accuracy) and the transition regions between adjacent regions are much narrower than the regions themselves. In the region corresponding to the weakest magnetic fields, the parabolic behavior becomes almost linear. The observed behavior is reproducible as the electron gas density changes, which results in a change in the resistance by more than an order of magnitude. Possible physical mechanisms responsible for the observed behavior, including so-called “memory effects,” are discussed.

  12. Magnetooscillations of the tunneling current between two-dimensional electron systems

    International Nuclear Information System (INIS)

    Raichev, O.E.; Vasko, F.T.

    1995-08-01

    We calculate electric current caused by electron tunnelling between two-dimensional layers in the magnetic field applied perpendicular to the layers. An elastic scattering of the electrons is taken into account. Analytical results are obtained for two regimes: i) small magnetic field, when the Landau quantization is suppressed by the scattering and the oscillatory part of the current shows nearly harmonic behaviour; ii) high magnetic field, when the Landau levels are well-defined and the conductivity shows series of sharp peaks corresponding to resonant magnetotunneling. In the last case, we used two alternative approaches: self-consistent Born approximation and path integral method, and compared obtained results. (author). 12 refs, 3 figs

  13. Two dimensional electron transport in disordered and ordered distributions of magnetic flux vortices

    International Nuclear Information System (INIS)

    Nielsen, M.; Hedegaard, P.

    1994-04-01

    We have considered the conductivity properties of a two dimensional electron gas (2DEG) in two different kinds of inhomogeneous magnetic fields, i.e. a disordered distribution of magnetic flux vortices, and a periodic array of magnetic flux vortices. The work falls in two parts. In the first part we show how the phase shifts for an electron scattering on an isolated vortex, can be calculated analytically, and related to the transport properties through the differential cross section. In the second part we present numerical results for the Hall conductivity of the 2DEG in a periodic array of flux vortices found by exact diagonalization. We find characteristic spikes in the Hall conductance, when it is plotted against the filling fraction. It is argued that the spikes can be interpreted in terms of ''topological charge'' piling up across local and global gaps in the energy spectrum. (au) (23 refs.)

  14. Regular and chaotic motion of two dimensional electrons in a strong magnetic field

    International Nuclear Information System (INIS)

    Bar-Lev, Oded; Levit, Shimon.

    1992-05-01

    For two dimensional system of electrons in a strong magnetic field a standard approximation is the projection on a single Landau level. The resulting Hamiltonian is commonly treated semiclassically. An important element in applying the semiclassical approximation is the integrability of the corresponding classical system. We discuss the relevant integrability conditions and give a simple example of a non-integrable system-two interacting electrons in the presence of two impurities-which exhibits a coexistence of regular and chaotic classical motions. Since the inverse of the magnetic field plays the role of the Planck constant in these problems, one has the opportunity to control the 'closeness' of chaotic physical systems to the classical limit. (author)

  15. High-Current Gain Two-Dimensional MoS 2 -Base Hot-Electron Transistors

    KAUST Repository

    Torres, Carlos M.

    2015-12-09

    The vertical transport of nonequilibrium charge carriers through semiconductor heterostructures has led to milestones in electronics with the development of the hot-electron transistor. Recently, significant advances have been made with atomically sharp heterostructures implementing various two-dimensional materials. Although graphene-base hot-electron transistors show great promise for electronic switching at high frequencies, they are limited by their low current gain. Here we show that, by choosing MoS2 and HfO2 for the filter barrier interface and using a noncrystalline semiconductor such as ITO for the collector, we can achieve an unprecedentedly high-current gain (α ∼ 0.95) in our hot-electron transistors operating at room temperature. Furthermore, the current gain can be tuned over 2 orders of magnitude with the collector-base voltage albeit this feature currently presents a drawback in the transistor performance metrics such as poor output resistance and poor intrinsic voltage gain. We anticipate our transistors will pave the way toward the realization of novel flexible 2D material-based high-density, low-energy, and high-frequency hot-carrier electronic applications. © 2015 American Chemical Society.

  16. High-Current Gain Two-Dimensional MoS 2 -Base Hot-Electron Transistors

    KAUST Repository

    Torres, Carlos M.; Lan, Yann Wen; Zeng, Caifu; Chen, Jyun Hong; Kou, Xufeng; Navabi, Aryan; Tang, Jianshi; Montazeri, Mohammad; Adleman, James R.; Lerner, Mitchell B.; Zhong, Yuan Liang; Li, Lain-Jong; Chen, Chii Dong; Wang, Kang L.

    2015-01-01

    The vertical transport of nonequilibrium charge carriers through semiconductor heterostructures has led to milestones in electronics with the development of the hot-electron transistor. Recently, significant advances have been made with atomically sharp heterostructures implementing various two-dimensional materials. Although graphene-base hot-electron transistors show great promise for electronic switching at high frequencies, they are limited by their low current gain. Here we show that, by choosing MoS2 and HfO2 for the filter barrier interface and using a noncrystalline semiconductor such as ITO for the collector, we can achieve an unprecedentedly high-current gain (α ∼ 0.95) in our hot-electron transistors operating at room temperature. Furthermore, the current gain can be tuned over 2 orders of magnitude with the collector-base voltage albeit this feature currently presents a drawback in the transistor performance metrics such as poor output resistance and poor intrinsic voltage gain. We anticipate our transistors will pave the way toward the realization of novel flexible 2D material-based high-density, low-energy, and high-frequency hot-carrier electronic applications. © 2015 American Chemical Society.

  17. Cyclotron resonance study of the two-dimensional electron layers and double layers in tilted magnetic fields

    Czech Academy of Sciences Publication Activity Database

    Goncharuk, Natalya; Smrčka, Ludvík; Kučera, Jan

    2004-01-01

    Roč. 22, - (2004), s. 590-593 ISSN 1386-9477. [International Conference on Electronic Properties of Two-Dimensional Systems /15./. Nara, 14.07.2003-18.07.2003] R&D Projects: GA ČR GA202/01/0754 Institutional research plan: CEZ:AV0Z1010914 Keywords : single layer * double layer * two-dimensional electron system * cyclotron resonance Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.898, year: 2004

  18. Two-Dimensional Electron Density Measurement of Positive Streamer Discharge in Atmospheric-Pressure Air

    Science.gov (United States)

    Inada, Yuki; Ono, Ryo; Kumada, Akiko; Hidaka, Kunihiko; Maeyama, Mitsuaki

    2016-09-01

    The electron density of streamer discharges propagating in atmospheric-pressure air is crucially important for systematic understanding of the production mechanisms of reactive species utilized in wide ranging applications such as medical treatment, plasma-assisted ignition and combustion, ozone production and environmental pollutant processing. However, electron density measurement during the propagation of the atmospheric-pressure streamers is extremely difficult by using the conventional localized type measurement systems due to the streamer initiation jitters and the irreproducibility in the discharge paths. In order to overcome the difficulties, single-shot two-dimensional electron density measurement was conducted by using a Shack-Hartmann type laser wavefront sensor. The Shack-Hartmann sensor with a temporal resolution of 2 ns was applied to pulsed positive streamer discharges generated in an air gap between pin-to-plate electrodes. The electron density a few ns after the streamer initiation was 7*1021m-3 and uniformly distributed along the streamer channel. The electron density and its distribution profile were compared with a previous study simulating similar streamers, demonstrating good agreement. This work was supported in part by JKA and its promotion funds from KEIRIN RACE. The authors like to thank Mr. Kazuaki Ogura and Mr. Kaiho Aono of The University of Tokyo for their support during this work.

  19. Two-dimensional electron states bound to an off-plane donor in a magnetic field

    International Nuclear Information System (INIS)

    Bruno-Alfonso, A; Candido, L; Hai, G-Q

    2010-01-01

    The states of an electron confined in a two-dimensional (2D) plane and bound to an off-plane donor impurity center, in the presence of a magnetic field, are investigated. The energy levels of the ground state and the first three excited states are calculated variationally. The binding energy and the mean orbital radius of these states are obtained as a function of the donor center position and the magnetic field strength. The limiting cases are discussed for an in-plane donor impurity (i.e. a 2D hydrogen atom) as well as for the donor center far away from the 2D plane in strong magnetic fields, which corresponds to a 2D harmonic oscillator.

  20. Imaginary time density-density correlations for two-dimensional electron gases at high density

    Energy Technology Data Exchange (ETDEWEB)

    Motta, M.; Galli, D. E. [Dipartimento di Fisica, Università degli Studi di Milano, Via Celoria 16, 20133 Milano (Italy); Moroni, S. [IOM-CNR DEMOCRITOS National Simulation Center and SISSA, Via Bonomea 265, 34136 Trieste (Italy); Vitali, E. [Department of Physics, College of William and Mary, Williamsburg, Virginia 23187-8795 (United States)

    2015-10-28

    We evaluate imaginary time density-density correlation functions for two-dimensional homogeneous electron gases of up to 42 particles in the continuum using the phaseless auxiliary field quantum Monte Carlo method. We use periodic boundary conditions and up to 300 plane waves as basis set elements. We show that such methodology, once equipped with suitable numerical stabilization techniques necessary to deal with exponentials, products, and inversions of large matrices, gives access to the calculation of imaginary time correlation functions for medium-sized systems. We discuss the numerical stabilization techniques and the computational complexity of the methodology and we present the limitations related to the size of the systems on a quantitative basis. We perform the inverse Laplace transform of the obtained density-density correlation functions, assessing the ability of the phaseless auxiliary field quantum Monte Carlo method to evaluate dynamical properties of medium-sized homogeneous fermion systems.

  1. The Kondo temperature of a two-dimensional electron gas with Rashba spin–orbit coupling

    International Nuclear Information System (INIS)

    Chen, Liang; Lin, Hai-Qing; Sun, Jinhua; Tang, Ho-Kin

    2016-01-01

    We use the Hirsch–Fye quantum Monte Carlo method to study the single magnetic impurity problem in a two-dimensional electron gas with Rashba spin–orbit coupling. We calculate the spin susceptibility for various values of spin–orbit coupling, Hubbard interaction, and chemical potential. The Kondo temperatures for different parameters are estimated by fitting the universal curves of spin susceptibility. We find that the Kondo temperature is almost a linear function of Rashba spin–orbit energy when the chemical potential is close to the edge of the conduction band. When the chemical potential is far away from the band edge, the Kondo temperature is independent of the spin–orbit coupling. These results demonstrate that, for single impurity problems in this system, the most important reason to change the Kondo temperature is the divergence of density of states near the band edge, and the divergence is induced by the Rashba spin–orbit coupling. (paper)

  2. Multifractal character of the electronic states in disordered two-dimensional systems

    International Nuclear Information System (INIS)

    Tit, N.; Schreiber, M.

    1994-08-01

    The nature of electronic states in disordered two-dimensional (2D) systems is investigated. To this aim, we present our calculations of both density of states and dc-conductivity for square lattices modelling the Anderson Hamiltonian with on-site energies randomly chosen from a box distribution of width W. For weak disorder (W), the eigenfunctions calculated by means of the Lanczos diagonalization algorithm display spatial fluctuations reflecting their (multi)fractal behaviour. For increasing disorder or energy the observed increase of the curdling of the wavefunction reflects its stronger localization. Our dc-conductivity results suggest a critical fractal dimension d * c =1.48±0.05 to discriminate between the exponentially and the power-law localized states. Consequences of the localization on transport properties are also discussed. (author). 30 refs, 10 figs, 1 tab

  3. Direct Observation of Energy Detrapping in LH1-RC Complex by Two-Dimensional Electronic Spectroscopy.

    Science.gov (United States)

    Ma, Fei; Yu, Long-Jiang; Hendrikx, Ruud; Wang-Otomo, Zheng-Yu; van Grondelle, Rienk

    2017-01-18

    The purple bacterial core light harvesting antenna-reaction center (LH1-RC) complex is the simplest system able to achieve the entire primary function of photosynthesis. During the past decade, a variety of photosynthetic proteins were studied by a powerful technique, two-dimensional electronic spectroscopy (2DES). However, little attention has been paid to LH1-RC, although its reversible uphill energy transfer, trapping, and backward detrapping processes, represent a crucial step in the early photosynthetic reaction dynamics. Thus, in this work, we employed 2DES to study two LH1-RC complexes of Thermochromatium (Tch.) tepidum. By direct observation of detrapping, the complex reversible process was clearly identified and an overall scheme of the excitation evolution in LH1-RC was obtained.

  4. Magnetoresistance oscillations of two-dimensional electron systems in lateral superlattices with structured unit cells

    Science.gov (United States)

    Gerhardts, Rolf R.

    2015-11-01

    Model calculations for commensurability oscillations of the low-field magnetoresistance of two-dimensional electron systems (2DES) in lateral superlattices, consisting of unit cells with an internal structure, are compared with recent experiments. The relevant harmonics of the effective modulation potential depend not only on the geometrical structure of the modulated unit cell, but also strongly on the nature of the modulation. While higher harmonics of an electrostatically generated surface modulation are exponentially damped at the position of the 2DES about 90 nm below the surface, no such damping appears for strain-induced modulation generated, e.g., by the deposition of stripes of calixarene resist on the surface before cooling down the sample.

  5. Excitation transfer and trapping kinetics in plant photosystem I probed by two-dimensional electronic spectroscopy.

    Science.gov (United States)

    Akhtar, Parveen; Zhang, Cheng; Liu, Zhengtang; Tan, Howe-Siang; Lambrev, Petar H

    2018-03-01

    Photosystem I is a robust and highly efficient biological solar engine. Its capacity to utilize virtually every absorbed photon's energy in a photochemical reaction generates great interest in the kinetics and mechanisms of excitation energy transfer and charge separation. In this work, we have employed room-temperature coherent two-dimensional electronic spectroscopy and time-resolved fluorescence spectroscopy to follow exciton equilibration and excitation trapping in intact Photosystem I complexes as well as core complexes isolated from Pisum sativum. We performed two-dimensional electronic spectroscopy measurements with low excitation pulse energies to record excited-state kinetics free from singlet-singlet annihilation. Global lifetime analysis resolved energy transfer and trapping lifetimes closely matches the time-correlated single-photon counting data. Exciton energy equilibration in the core antenna occurred on a timescale of 0.5 ps. We further observed spectral equilibration component in the core complex with a 3-4 ps lifetime between the bulk Chl states and a state absorbing at 700 nm. Trapping in the core complex occurred with a 20 ps lifetime, which in the supercomplex split into two lifetimes, 16 ps and 67-75 ps. The experimental data could be modelled with two alternative models resulting in equally good fits-a transfer-to-trap-limited model and a trap-limited model. However, the former model is only possible if the 3-4 ps component is ascribed to equilibration with a "red" core antenna pool absorbing at 700 nm. Conversely, if these low-energy states are identified with the P 700 reaction centre, the transfer-to-trap-model is ruled out in favour of a trap-limited model.

  6. Communication: Coherences observed in vivo in photosynthetic bacteria using two-dimensional electronic spectroscopy

    International Nuclear Information System (INIS)

    Dahlberg, Peter D.; Norris, Graham J.; Wang, Cheng; Viswanathan, Subha; Singh, Ved P.; Engel, Gregory S.

    2015-01-01

    Energy transfer through large disordered antenna networks in photosynthetic organisms can occur with a quantum efficiency of nearly 100%. This energy transfer is facilitated by the electronic structure of the photosynthetic antennae as well as interactions between electronic states and the surrounding environment. Coherences in time-domain spectroscopy provide a fine probe of how a system interacts with its surroundings. In two-dimensional electronic spectroscopy, coherences can appear on both the ground and excited state surfaces revealing detailed information regarding electronic structure, system-bath coupling, energy transfer, and energetic coupling in complex chemical systems. Numerous studies have revealed coherences in isolated photosynthetic pigment-protein complexes, but these coherences have not been observed in vivo due to the small amplitude of these signals and the intense scatter from whole cells. Here, we present data acquired using ultrafast video-acquisition gradient-assisted photon echo spectroscopy to observe quantum beating signals from coherences in vivo. Experiments were conducted on isolated light harvesting complex II (LH2) from Rhodobacter sphaeroides, whole cells of R. sphaeroides, and whole cells of R. sphaeroides grown in 30% deuterated media. A vibronic coherence was observed following laser excitation at ambient temperature between the B850 and the B850 ∗ states of LH2 in each of the 3 samples with a lifetime of ∼40-60 fs

  7. Communication: Coherences observed in vivo in photosynthetic bacteria using two-dimensional electronic spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Dahlberg, Peter D. [Graduate Program in the Biophysical Sciences, Institute for Biophysical Dynamics, and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States); Norris, Graham J.; Wang, Cheng; Viswanathan, Subha; Singh, Ved P.; Engel, Gregory S., E-mail: gsengel@uchicago.edu [Department of Chemistry, Institute for Biophysical Dynamics, and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States)

    2015-09-14

    Energy transfer through large disordered antenna networks in photosynthetic organisms can occur with a quantum efficiency of nearly 100%. This energy transfer is facilitated by the electronic structure of the photosynthetic antennae as well as interactions between electronic states and the surrounding environment. Coherences in time-domain spectroscopy provide a fine probe of how a system interacts with its surroundings. In two-dimensional electronic spectroscopy, coherences can appear on both the ground and excited state surfaces revealing detailed information regarding electronic structure, system-bath coupling, energy transfer, and energetic coupling in complex chemical systems. Numerous studies have revealed coherences in isolated photosynthetic pigment-protein complexes, but these coherences have not been observed in vivo due to the small amplitude of these signals and the intense scatter from whole cells. Here, we present data acquired using ultrafast video-acquisition gradient-assisted photon echo spectroscopy to observe quantum beating signals from coherences in vivo. Experiments were conducted on isolated light harvesting complex II (LH2) from Rhodobacter sphaeroides, whole cells of R. sphaeroides, and whole cells of R. sphaeroides grown in 30% deuterated media. A vibronic coherence was observed following laser excitation at ambient temperature between the B850 and the B850{sup ∗} states of LH2 in each of the 3 samples with a lifetime of ∼40-60 fs.

  8. Graphene/MoS2 hybrid technology for large-scale two-dimensional electronics.

    Science.gov (United States)

    Yu, Lili; Lee, Yi-Hsien; Ling, Xi; Santos, Elton J G; Shin, Yong Cheol; Lin, Yuxuan; Dubey, Madan; Kaxiras, Efthimios; Kong, Jing; Wang, Han; Palacios, Tomás

    2014-06-11

    Two-dimensional (2D) materials have generated great interest in the past few years as a new toolbox for electronics. This family of materials includes, among others, metallic graphene, semiconducting transition metal dichalcogenides (such as MoS2), and insulating boron nitride. These materials and their heterostructures offer excellent mechanical flexibility, optical transparency, and favorable transport properties for realizing electronic, sensing, and optical systems on arbitrary surfaces. In this paper, we demonstrate a novel technology for constructing large-scale electronic systems based on graphene/molybdenum disulfide (MoS2) heterostructures grown by chemical vapor deposition. We have fabricated high-performance devices and circuits based on this heterostructure, where MoS2 is used as the transistor channel and graphene as contact electrodes and circuit interconnects. We provide a systematic comparison of the graphene/MoS2 heterojunction contact to more traditional MoS2-metal junctions, as well as a theoretical investigation, using density functional theory, of the origin of the Schottky barrier height. The tunability of the graphene work function with electrostatic doping significantly improves the ohmic contact to MoS2. These high-performance large-scale devices and circuits based on this 2D heterostructure pave the way for practical flexible transparent electronics.

  9. Electronic band structure of Two-Dimensional WS2/Graphene van der Waals Heterostructures

    Science.gov (United States)

    Henck, Hugo; Ben Aziza, Zeineb; Pierucci, Debora; Laourine, Feriel; Reale, Francesco; Palczynski, Pawel; Chaste, Julien; Silly, Mathieu G.; Bertran, François; Le Fèvre, Patrick; Lhuillier, Emmanuel; Wakamura, Taro; Mattevi, Cecilia; Rault, Julien E.; Calandra, Matteo; Ouerghi, Abdelkarim

    2018-04-01

    Combining single-layer two-dimensional semiconducting transition-metal dichalcogenides (TMDs) with a graphene layer in van der Waals heterostructures offers an intriguing means of controlling the electronic properties through these heterostructures. Here, we report the electronic and structural properties of transferred single-layer W S2 on epitaxial graphene using micro-Raman spectroscopy, angle-resolved photoemission spectroscopy measurements, and density functional theory (DFT) calculations. The results show good electronic properties as well as a well-defined band arising from the strong splitting of the single-layer W S2 valence band at the K points, with a maximum splitting of 0.44 eV. By comparing our DFT results with local and hybrid functionals, we find the top valence band of the experimental heterostructure is close to the calculations for suspended single-layer W S2 . Our results provide an important reference for future studies of electronic properties of W S2 and its applications in valleytronic devices.

  10. Anomalous behavior of a confined two-dimensional electron within an external magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Rosas, R; Riera R; Marin, J. L. [Universidad de Sonora, Hermosillo, Sonora (Mexico); Leon, H. [Instituto Superior Jose Antonio Echeverria, La Habana (Cuba)

    2001-10-01

    An anomalous diamagnetic behavior of a confined two-dimensional electron within an external magnetic field (perpendicular to the confining plane) is discussed in this letter. Although this finding is consistent with the pioneering work of Robnik, it has not been previously reported. When this effect occurs, the ratio between the typical length of spatial and magnetic confinement is an integer number. This property leads also to a quantization of the magnetic flux across the confining circle. The possible consequences of the peculiar behavior of the electron within such a structure are discussed. [Spanish] Se estudia una posible anomalia en las propiedades diamagneticas de un electron bidimensional confinado en presencia de un campo magnetico externo perpendicular al plano de confinamiento. Aunque los resultados obtenidos son consistentes con el trabajo pionero de Robnik, no han sido reportados anteriormente, a pesar de sus posibles aplicaciones, ya que cuando ocurre, el cociente entre la longitud magnetica y el tamano de la region de confinamiento es un numero entero, propiedad que establece una cuantizacion del flujo magnetico que atraviesa el circulo confinante. Se discuten las posibles consecuencias del comportamiento peculiar del electron en este tipo de estructura.

  11. A new series of two-dimensional silicon crystals with versatile electronic properties

    Science.gov (United States)

    Chae, Kisung; Kim, Duck Young; Son, Young-Woo

    2018-04-01

    Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress, its two-dimensional (2D) phases have not yet been explored as much. Here, based on a newly developed systematic ab initio materials searching strategy, we report a series of novel 2D Si crystals with unprecedented structural and electronic properties. The new structures exhibit perfectly planar outermost surface layers of a distorted hexagonal network with their thicknesses varying with the atomic arrangement inside. Dramatic changes in electronic properties ranging from semimetal to semiconducting with indirect energy gaps and even to one with direct energy gaps are realized by varying thickness as well as by surface oxidation. Our predicted 2D Si crystals with flat surfaces and tunable electronic properties will shed light on the development of silicon-based 2D electronics technology.

  12. Rate concept and retarded master equations for dissipative tight-binding models

    International Nuclear Information System (INIS)

    Egger, R.; Mak, C.H.; Weiss, U.

    1994-01-01

    Employing a ''noninteracting-cluster approximation,'' the dynamics of multistate dissipative tight-binding models has been formulated in terms of a set of generalized retarded master equations. The rates for the various pathways are expressed as power series in the intersite couplings. We apply this to the superexchange mechanism, which is relevant for bacterial photosynthesis and bridged electron transfer systems. This approach provides a general and unified description of both incoherent and coherent transport

  13. Origin of Hund's multiplicity rule in quasi-two-dimensional two-electron quantum dots

    International Nuclear Information System (INIS)

    Sako, Tokuei; Paldus, Josef; Diercksen, Geerd H. F.

    2010-01-01

    The origin of Hund's multiplicity rules has been studied for a system of two electrons confined by a quasi-two-dimensional harmonic-oscillator potential by relying on a full configuration interaction wave function and Cartesian anisotropic Gaussian basis sets. In terms of appropriate normal-mode coordinates the wave function factors into a product of the center-of-mass and the internal components. The 1 Π u singlet state and the 3 Π u triplet state represent the energetically lowest pair of states to which Hund's multiplicity rule applies. They are shown to involve excitations into different degrees of freedom, namely, into the center-of-mass angular mode and the internal angular mode for the singlet and triplet states, respectively. The presence of an angular nodal line in the internal space allows then the triplet state to avoid the singularity in the electron-electron interaction potential, leading to the energy lowering of the triplet state relative to its counterpart singlet state.

  14. Generation and control of electronic hybrid entanglement via a two-dimensional Rashba anisotropic nanodot

    Energy Technology Data Exchange (ETDEWEB)

    Amiri, F.; Rastgoo, S.; Golshan, M.M., E-mail: golshan@susc.ac.ir

    2014-06-13

    In the present article we report the dynamics of electronic spin–subbands, as well as subband–subband, hybrid entanglements in a two-dimensional anisotropic quantum dot. The dot is under the influence of Rashba effect and an external magnetic field. To study the hybrid entanglements, we partition the system into two categories in which either spatial degrees of freedom, subbands, entangle with the spin or the subbands become entangled amongst themselves. For the first case we calculate the von Neumann entropy, while for the latter the negativity is calculated. Our calculations show that for both cases information is periodically distributed between the corresponding subspaces. Effects of Rashba parameter and magnetic field on the characteristics of such oscillatory behavior are also discussed. For spin–subband entanglement the oscillations include dips, surrounded by plateaus of maximal entanglement. The subband–subband entanglement shows vanishingly small plateaus. The duration of plateaus is controlled by Rashba coupling and the external field. - Highlights: • Dynamics of hybrid entanglements in a parabolic 2-dimensional electron gas is reported. • The electron gas is influenced by the Rashba spin–orbit coupling and a magnetic field. • Spin–subband entanglement exhibits oscillations with dips and maximal plateaus. • Subband–subband entanglement also oscillates, but with vanishingly small plateaus. • The vigilance of plateaus is controllable by the Rashba effect and/or the field.

  15. General solution of the Dirac equation for quasi-two-dimensional electrons

    Energy Technology Data Exchange (ETDEWEB)

    Eremko, Alexander, E-mail: eremko@bitp.kiev.ua [Bogolyubov Institute for Theoretical Physics, Metrologichna Str., 14-b, Kyiv, 03680 (Ukraine); Brizhik, Larissa, E-mail: brizhik@bitp.kiev.ua [Bogolyubov Institute for Theoretical Physics, Metrologichna Str., 14-b, Kyiv, 03680 (Ukraine); Loktev, Vadim, E-mail: vloktev@bitp.kiev.ua [Bogolyubov Institute for Theoretical Physics, Metrologichna Str., 14-b, Kyiv, 03680 (Ukraine); National Technical University of Ukraine “KPI”, Peremohy av., 37, Kyiv, 03056 (Ukraine)

    2016-06-15

    The general solution of the Dirac equation for quasi-two-dimensional electrons confined in an asymmetric quantum well, is found. The energy spectrum of such a system is exactly calculated using special unitary operator and is shown to depend on the electron spin polarization. This solution contains free parameters, whose variation continuously transforms one known particular solution into another. As an example, two different cases are considered in detail: electron in a deep and in a strongly asymmetric shallow quantum well. The effective mass renormalized by relativistic corrections and Bychkov–Rashba coefficients are analytically obtained for both cases. It is demonstrated that the general solution transforms to the particular solutions, found previously (Eremko et al., 2015) with the use of spin invariants. The general solution allows to establish conditions at which a specific (accompanied or non-accompanied by Rashba splitting) spin state can be realized. These results can prompt the ways to control the spin degree of freedom via the synthesis of spintronic heterostructures with the required properties.

  16. High-Resolution Two-Dimensional Optical Spectroscopy of Electron Spins

    Directory of Open Access Journals (Sweden)

    M. Salewski

    2017-08-01

    Full Text Available Multidimensional coherent optical spectroscopy is one of the most powerful tools for investigating complex quantum mechanical systems. While it was conceived decades ago in magnetic resonance spectroscopy using microwaves and radio waves, it has recently been extended into the visible and UV spectral range. However, resolving MHz energy splittings with ultrashort laser pulses still remains a challenge. Here, we analyze two-dimensional Fourier spectra for resonant optical excitation of resident electrons to localized trions or donor-bound excitons in semiconductor nanostructures subject to a transverse magnetic field. Particular attention is devoted to Raman coherence spectra, which allow one to accurately evaluate tiny splittings of the electron ground state and to determine the relaxation times in the electron spin ensemble. A stimulated steplike Raman process induced by a sequence of two laser pulses creates a coherent superposition of the ground-state doublet which can be retrieved only optically because of selective excitation of the same subensemble with a third pulse. This provides the unique opportunity to distinguish between different complexes that are closely spaced in energy in an ensemble. The related experimental demonstration is based on photon-echo measurements in an n-type CdTe/(Cd,MgTe quantum-well structure detected by a heterodyne technique. The difference in the sub-μeV range between the Zeeman splittings of donor-bound electrons and electrons localized at potential fluctuations can be resolved even though the homogeneous linewidth of the optical transitions is larger by 2 orders of magnitude.

  17. Many-particle correlations in quasi-two-dimensional electron-hole systems

    International Nuclear Information System (INIS)

    Nikolaev, Valentin

    2002-01-01

    This thesis reports a theoretical investigation of many-particle correlation effects in semiconductor heterostructures containing quantum wells. Particular attention is paid towards quasi-particle pair correlations. Using the Green's function technique and the ladder approximation as a basis, the generalized mass action law, which describes the redistribution of particles between correlated and uncorrelated states in quasi-two-dimensional systems for different temperatures and total densities, is derived. The expression is valid beyond the low-density limit, which allows us to investigate the transition of the system from a dilute exciton gas to a dense electron-hole plasma. A generalized Levinson theorem, which takes k-space filling into account, is formulated. Screening in quasi-two-dimensional systems is analyzed rigorously. Firstly, the qualitatively new mechanism of static local screening by indirect excitons is studied using the simple Thomas-Fermi approximation. Then, a detailed many-body description suitable for a proper account of dynamic screening by a quasi-2D electron-hole plasma, and consistent with the previously derived mass action law, is provided. The generalized Lindhard approximation and excitonic plasmon-pole approximations are also derived. The theory is applied to single and double quantum wells. A self-consistent procedure is developed for numerical investigation of the ionization degree of an electron-hole plasma at different values of temperature/exciton Rydberg ratios. This procedure accounts for screening, k-space filling (exciton bleaching), and the formation of excitons. An abrupt jump in the value of the ionization degree that happens with an increase of the carrier density or temperature (Mott transition) is found in a certain density-temperature region. It has been found that the critical density of the Mott transition for indirect excitons may be much smaller than that for direct excitons. A suggestion has been made that some of the

  18. Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

    International Nuclear Information System (INIS)

    Aradi, Balint; Frauenheim, Thomas

    2015-01-01

    A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materials science, chemistry, and biology

  19. Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.

    Science.gov (United States)

    Aradi, Bálint; Niklasson, Anders M N; Frauenheim, Thomas

    2015-07-14

    A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. For systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can be applied to a broad range of problems in materials science, chemistry, and biology.

  20. Electron-electron scattering in linear transport in two-dimensional systems

    DEFF Research Database (Denmark)

    Hu, Ben Yu-Kuang; Flensberg, Karsten

    1996-01-01

    We describe a method for numerically incorporating electron-electron scattering in quantum wells for small deviations of the distribution function from equilibrium, within the framework of the Boltzmann equation. For a given temperature T and density n, a symmetric matrix needs to be evaluated only...... once, and henceforth it can be used to describe electron-electron scattering in any Boltzmann equation linear-response calculation for that particular T and n. Using this method, we calculate the distribution function and mobility for electrons in a quantum well, including full finite...

  1. Electron cryomicroscopy of two-dimensional crystals of the H+-ATPase from chloroplasts

    NARCIS (Netherlands)

    Böttcher, Bettina; Gräber, Peter; Boekema, Egbert J.; Lücken, Uwe

    1995-01-01

    The H+-ATPase from spinach chloroplasts was isolated and purified. Two-dimensional crystals were obtained from the protein/lipid/detergent micelles by treatment with phospholipase and simultaneous removal of detergent and fatty acids by Biobeads. The resulting two-dimensionally ordered arrays were

  2. Local imaging of high mobility two-dimensional electron systems with virtual scanning tunneling microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Pelliccione, M. [Department of Applied Physics, Stanford University, 348 Via Pueblo Mall, Stanford, California 94305 (United States); Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Department of Physics, University of California, Santa Barbara, Santa Barbara, California 93106 (United States); Bartel, J.; Goldhaber-Gordon, D. [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Department of Physics, Stanford University, 382 Via Pueblo Mall, Stanford, California 94305 (United States); Sciambi, A. [Department of Applied Physics, Stanford University, 348 Via Pueblo Mall, Stanford, California 94305 (United States); Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Pfeiffer, L. N.; West, K. W. [Department of Electrical Engineering, Princeton University, Princeton, New Jersey 08544 (United States)

    2014-11-03

    Correlated electron states in high mobility two-dimensional electron systems (2DESs), including charge density waves and microemulsion phases intermediate between a Fermi liquid and Wigner crystal, are predicted to exhibit complex local charge order. Existing experimental studies, however, have mainly probed these systems at micron to millimeter scales rather than directly mapping spatial organization. Scanning probes should be well-suited to study the spatial structure of these states, but high mobility 2DESs are found at buried semiconductor interfaces, beyond the reach of conventional scanning tunneling microscopy. Scanning techniques based on electrostatic coupling to the 2DES deliver important insights, but generally with resolution limited by the depth of the 2DES. In this letter, we present our progress in developing a technique called “virtual scanning tunneling microscopy” that allows local tunneling into a high mobility 2DES. Using a specially designed bilayer GaAs/AlGaAs heterostructure where the tunnel coupling between two separate 2DESs is tunable via electrostatic gating, combined with a scanning gate, we show that the local tunneling can be controlled with sub-250 nm resolution.

  3. Two-dimensional Cu2Si sheet: a promising electrode material for nanoscale electronics

    Science.gov (United States)

    Meng Yam, Kah; Guo, Na; Zhang, Chun

    2018-06-01

    Building electronic devices on top of two-dimensional (2D) materials has recently become one of most interesting topics in nanoelectronics. Finding high-performance 2D electrode materials is one central issue in 2D nanoelectronics. In the current study, based on first-principles calculations, we compare the electronic and transport properties of two nanoscale devices. One device consists of two single-atom-thick planar Cu2Si electrodes, and a nickel phthalocyanine (NiPc) molecule in the middle. The other device is made of often-used graphene electrodes and a NiPc molecule. Planer Cu2Si is a new type of 2D material that was recently predicted to exist and be stable under room temperature [11]. We found that at low bias voltages, the electric current through the Cu2Si–NiPc–Cu2Si junction is about three orders higher than that through graphene–NiPc–graphene. Detailed analysis shows that the surprisingly high conductivity of Cu2Si–NiPc–Cu2Si originates from the mixing of the Cu2Si state near Fermi energy and the highest occupied molecular orbital of NiPc. These results suggest that 2D Cu2Si may be an excellent candidate for electrode materials for future nanoscale devices.

  4. Chern-Simons field theory of two-dimensional electrons in the lowest Landau level

    International Nuclear Information System (INIS)

    Zhang, L.

    1996-01-01

    We propose a fermion Chern-Simons field theory describing two-dimensional electrons in the lowest Landau level. This theory is constructed with a complete set of states, and the lowest-Landau-level constraint is enforced through a δ functional described by an auxiliary field λ. Unlike the field theory constructed directly with the states in the lowest Landau level, this theory allows one, utilizing the physical picture of open-quote open-quote composite fermion,close-quote close-quote to study the fractional quantum Hall states by mapping them onto certain integer quantum Hall states; but, unlike its application in the unconstrained theory, such a mapping is sensible only when interactions between electrons are present. An open-quote open-quote effective mass,close-quote close-quote which characterizes the scale of low energy excitations in the fractional quantum Hall systems, emerges naturally from our theory. We study a Gaussian effective theory and interpret physically the dressed stationary point equation for λ as an equation for the open-quote open-quote mass renormalization close-quote close-quote of composite fermions. copyright 1996 The American Physical Society

  5. Electronic properties of moire superlattice bands in layered two dimensional materials

    Science.gov (United States)

    Jung, Jeil

    2014-03-01

    When atomically thin two-dimensional materials are layered they often form incommensurate non-crystalline structures that exhibit long period moiré patterns when examined by scanning probes. In this talk, I will present a theoretical method which can be used to derive an effective Hamiltonian for these twisted van der Waals heterostructures using input from ab initio calculations performed on short-period crystalline structures. I will argue that the effective Hamiltonian can quantitatively describe the electronic properties of these layered systems for arbitrary twist angle and lattice constants. Applying this method to the important cases of graphene on graphene and graphene on hexagonal-boron nitride, I will present a series of experimentally observable quantities that can be extracted from their electronic structure, including their density of states and local density of states as a function of twist angle, and compare with available experiments. Work done in collaboration with Allan MacDonald, Shaffique Adam, Arnaud Raoux, Zhenhua Qiao, and Ashley DaSilva; and supported by the Singapore National Research Foundation Fellowship NRF-NRFF2012-01.

  6. Experiments on melting in classical and quantum two dimensional electron systems

    International Nuclear Information System (INIS)

    Williams, F.I.B.

    1991-01-01

    ''Two dimensional electron system'' (2DES) here refers to electrons whose dynamics is free in 2 dimensions but blocked in the third. Experiments have been performed in two limiting situations: the classical, low density, limit realised by electrons deposited on a liquid helium surface and the quantum, high density, limit realised by electrons at an interface between two epitaxially matched semiconductors. In the classical system, where T Q c so that the thermodynamic state is determined by the competition between the temperature and the Coulomb interaction, melting is induced either by raising the temperature at constant density or by lowering the density at finite temperature. In the quantum system, it is not possible to lower the density below about 100n W without the Coulomb interaction losing out to the random field representing the extrinsic disorder imposed by the semiconductor host. Instead one has to induce crystallisation with the help of the Lorentz force, by applying a perpendicular magnetic field B [2] . As the quantum magnetic length l c = (Planck constant c/eB) 1/2 is reduced with respect to the interelectronic spacing a, expressed by the filling factor ν 2l c 2 /a 2 , the system exhibits the quantum Hall effect (QHE), first for integer then for fractional values of ν. The fractional quantum Hall effect (FQHE) is a result of Coulomb induced correlation in the quantum liquid, but as ν is decreased still further the correlations are expected to take on long-range crystal-like periodicity accompanied by elastic shear rigidity. Such a state can nonetheless be destroyed by the disordering effect of temperature, giving rise to a phase boundary in a (T, B) plane. The aim of experiment is first to determine the phase diagram and then to help elucidate the mechanism of the melting. (author)

  7. Doppler Velocimetry of Current Driven Spin Helices in a Two-Dimensional Electron Gas

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Luyi [Univ. of California, Berkeley, CA (United States)

    2013-05-17

    Spins in semiconductors provide a pathway towards the development of spin-based electronics. The appeal of spin logic devices lies in the fact that the spin current is even under time reversal symmetry, yielding non-dissipative coupling to the electric field. To exploit the energy-saving potential of spin current it is essential to be able to control it. While recent demonstrations of electrical-gate control in spin-transistor configurations show great promise, operation at room temperature remains elusive. Further progress requires a deeper understanding of the propagation of spin polarization, particularly in the high mobility semiconductors used for devices. This dissertation presents the demonstration and application of a powerful new optical technique, Doppler spin velocimetry, for probing the motion of spin polarization at the level of 1 nm on a picosecond time scale. We discuss experiments in which this technique is used to measure the motion of spin helices in high mobility n-GaAs quantum wells as a function of temperature, in-plane electric field, and photoinduced spin polarization amplitude. We find that the spin helix velocity changes sign as a function of wave vector and is zero at the wave vector that yields the largest spin lifetime. This observation is quite striking, but can be explained by the random walk model that we have developed. We discover that coherent spin precession within a propagating spin density wave is lost at temperatures near 150 K. This finding is critical to understanding why room temperature operation of devices based on electrical gate control of spin current has so far remained elusive. We report that, at all temperatures, electron spin polarization co-propagates with the high-mobility electron sea, even when this requires an unusual form of separation of spin density from photoinjected electron density. Furthermore, although the spin packet co-propagates with the two-dimensional electron gas, spin diffusion is strongly

  8. Tunneling conductance of a two-dimensional electron gas with Dresselhaus spin-orbit coupling

    International Nuclear Information System (INIS)

    Srisongmuang, B.; Ka-oey, A.

    2012-01-01

    We theoretically studied the spin-dependent charge transport in a two-dimensional electron gas with Dresselhaus spin-orbit coupling (DSOC) and metal junctions. It is shown that the DSOC energy can be directly measured from the tunneling conductance spectrum. We found that spin polarization of the conductance in the propagation direction can be obtained by injecting from the DSOC system. We also considered the effect of the interfacial scattering barrier (both spin-flip and non-spin-flip scattering) on the overall conductance and the spin polarization of the conductance. It is found that the increase of spin-flip scattering can enhance the conductance under certain conditions. Moreover, both types of scattering can increase the spin polarization below the branches crossing of the energy band. - Highlights: → DSOC energy can be directly measured from tunneling conductance spectrum. → Spin polarization of conductance in the propagation direction can be obtained by injecting from DSOC system. → Both types of scattering can increase spin polarization.

  9. Electrical detection of spin transport in Si two-dimensional electron gas systems

    Science.gov (United States)

    Chang, Li-Te; Fischer, Inga Anita; Tang, Jianshi; Wang, Chiu-Yen; Yu, Guoqiang; Fan, Yabin; Murata, Koichi; Nie, Tianxiao; Oehme, Michael; Schulze, Jörg; Wang, Kang L.

    2016-09-01

    Spin transport in a semiconductor-based two-dimensional electron gas (2DEG) system has been attractive in spintronics for more than ten years. The inherent advantages of high-mobility channel and enhanced spin-orbital interaction promise a long spin diffusion length and efficient spin manipulation, which are essential for the application of spintronics devices. However, the difficulty of making high-quality ferromagnetic (FM) contacts to the buried 2DEG channel in the heterostructure systems limits the potential developments in functional devices. In this paper, we experimentally demonstrate electrical detection of spin transport in a high-mobility 2DEG system using FM Mn-germanosilicide (Mn(Si0.7Ge0.3)x) end contacts, which is the first report of spin injection and detection in a 2DEG confined in a Si/SiGe modulation doped quantum well structure (MODQW). The extracted spin diffusion length and lifetime are l sf = 4.5 μm and {τ }{{s}}=16 {{ns}} at 1.9 K respectively. Our results provide a promising approach for spin injection into 2DEG system in the Si-based MODQW, which may lead to innovative spintronic applications such as spin-based transistor, logic, and memory devices.

  10. Simulated two-dimensional electronic spectroscopy of the eight-bacteriochlorophyll FMO complex

    Energy Technology Data Exchange (ETDEWEB)

    Yeh, Shu-Hao [Department of Chemistry and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907 (United States); Kais, Sabre, E-mail: kais@purdue.edu [Department of Chemistry and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907 (United States); Qatar Environment and Energy Research Institute, Qatar Foundation, Doha (Qatar)

    2014-12-21

    The Fenna-Matthews-Olson (FMO) protein-pigment complex acts as a molecular wire conducting energy between the outer antenna system and the reaction center; it is an important photosynthetic system to study the transfer of excitonic energy. Recent crystallographic studies report the existence of an additional (eighth) bacteriochlorophyll a (BChl a) in some of the FMO monomers. To understand the functionality of this eighth BChl, we simulated the two-dimensional electronic spectra of both the 7-site (apo form) and the 8-site (holo form) variant of the FMO complex from green sulfur bacteria, Prosthecochloris aestuarii. By comparing the spectrum, it was found that the eighth BChl can affect two different excitonic energy transfer pathways: (1) it is directly involved in the first apo form pathway (6 → 3 → 1) by passing the excitonic energy to exciton 6; and (2) it facilitates an increase in the excitonic wave function overlap between excitons 4 and 5 in the second pathway (7 → 4,5 → 2 → 1) and thus increases the possible downward sampling routes across the BChls.

  11. Towards molecular doping effect on the electronic properties of two-dimensional layered materials

    International Nuclear Information System (INIS)

    Arramel; Wang, Q.; Zheng, Y.; Zhang, W.; Wee, A. T. S.

    2016-01-01

    In recent advancements of an atomically-thick, flat, and flexible two-dimensional (2D) material has attracted tremendous interest. Graphene and 2D layered semiconductors such as transition-metal dichalcogenides (TMDs) pave the way on the exploration of their unique layer-number dependent electronic and optical properties. The latter have a promising future on the microelectronics due to their sizeable bandgaps, i.e., the crossover from indirect-direct bandgap transition occurs as the thickness of TMDs is decreased to a monolayer. In this work, we systematically investigated the optimum growth parameter of chemical vapor deposition of MoS2 and WSe2, respectively. It turns out that the temperature and the duration growth plays role to produce a large area of TMDs monolayers. Our studies suggest that a well-controlled high quality of TMDs could serves as template and interlayer in the TMD-organic heterointerfaces. Thus it is potentially an attractive approach towards a wide-ranging application in optoelectronics, nanoelectronics and energy-harvesting applications. (paper)

  12. Nonlinear effects in microwave photoconductivity of two-dimensional electron systems

    International Nuclear Information System (INIS)

    Ryzhii, V; Suris, R

    2003-01-01

    We present a model for microwave photoconductivity of two-dimensional electron systems in a magnetic field which describes the effects of strong microwave and steady-state electric fields. Using this model, we derive an analytical formula for the photoconductivity associated with photon- and multi-photon-assisted impurity scattering as a function of the frequency and power of microwave radiation. According to the developed model, the microwave conductivity is an oscillatory function of the frequency of microwave radiation and the cyclotron frequency which becomes zero at the cyclotron resonance and its harmonics. It exhibits maxima and minima (with absolute negative conductivity) at microwave frequencies somewhat different from the resonant frequencies. The calculated power dependence of the amplitude of the microwave photoconductivity oscillations exhibits pronounced sublinear behaviour similar to a logarithmic function. The height of the microwave photoconductivity maxima and the depth of its minima are nonmonotonic functions of the electric field. The possibility of a strong widening of the maxima and minima due to a strong sensitivity of their parameters on the electric field and the presence of strong long-range electric-field fluctuations is pointed to. The obtained dependences are consistent with the results of the experimental observations

  13. Mesoscopic Field-Effect-Induced Devices in Depleted Two-Dimensional Electron Systems

    Science.gov (United States)

    Bachsoliani, N.; Platonov, S.; Wieck, A. D.; Ludwig, S.

    2017-12-01

    Nanoelectronic devices embedded in the two-dimensional electron system (2DES) of a GaAs /(Al ,Ga )As heterostructure enable a large variety of applications ranging from fundamental research to high-speed transistors. Electrical circuits are thereby commonly defined by creating barriers for carriers by the selective depletion of a preexisting 2DES. We explore an alternative approach: we deplete the 2DES globally by applying a negative voltage to a global top gate and screen the electric field of the top gate only locally using nanoscale gates placed on the wafer surface between the plane of the 2DES and the top gate. Free carriers are located beneath the screen gates, and their properties can be controlled by means of geometry and applied voltages. This method promises considerable advantages for the definition of complex circuits by the electric-field effect, as it allows us to reduce the number of gates and simplify gate geometries. Examples are carrier systems with ring topology or large arrays of quantum dots. We present a first exploration of this method pursuing field effect, Hall effect, and Aharonov-Bohm measurements to study electrostatic, dynamic, and coherent properties.

  14. Extreme mobility enhancement of two-dimensional electron gases at oxide interfaces by charge-transfer-induced modulation doping

    NARCIS (Netherlands)

    Chen, Yunzhong; Trier, F.; Wijnands, Tom; Green, R.J.; Gauquelin, N.; Egoavil, R.; Christensen, D.V.; Koster, Gertjan; Huijben, Mark; Bovet, N.; Macke, S.; He, F.; Sutarto, R.; Andersen, N.H.; Sulpizio, J.A.; Honig, M.; Prawiroatmodjo, G.E.D.K.; Jespersen, T.S.; Linderoth, S.; Ilani, S.; Verbeeck, J.; van Tendeloo, G.; Rijnders, Augustinus J.H.M.; Sawatzky, G.A.; Pryds, N.

    2015-01-01

    Two-dimensional electron gases (2DEGs) formed at the interface of insulating complex oxides promise the development of all-oxide electronic devices. These 2DEGs involve many-body interactions that give rise to a variety of physical phenomena such as superconductivity, magnetism, tunable

  15. Extended Lagrangian formulation of charge-constrained tight-binding molecular dynamics.

    Science.gov (United States)

    Cawkwell, M J; Coe, J D; Yadav, S K; Liu, X-Y; Niklasson, A M N

    2015-06-09

    The extended Lagrangian Born-Oppenheimer molecular dynamics formalism [Niklasson, Phys. Rev. Lett., 2008, 100, 123004] has been applied to a tight-binding model under the constraint of local charge neutrality to yield microcanonical trajectories with both precise, long-term energy conservation and a reduced number of self-consistent field optimizations at each time step. The extended Lagrangian molecular dynamics formalism restores time reversal symmetry in the propagation of the electronic degrees of freedom, and it enables the efficient and accurate self-consistent optimization of the chemical potential and atomwise potential energy shifts in the on-site elements of the tight-binding Hamiltonian that are required when enforcing local charge neutrality. These capabilities are illustrated with microcanonical molecular dynamics simulations of a small metallic cluster using an sd-valent tight-binding model for titanium. The effects of weak dissipation on the propagation of the auxiliary degrees of freedom for the chemical potential and on-site Hamiltonian matrix elements that is used to counteract the accumulation of numerical noise during trajectories was also investigated.

  16. Quantum tight-binding chains with dissipative coupling

    International Nuclear Information System (INIS)

    Mogilevtsev, D; Slepyan, G Ya; Garusov, E; Kilin, S Ya; Korolkova, N

    2015-01-01

    We present a one-dimensional tight-binding chain of two-level systems coupled only through common dissipative Markovian reservoirs. This quantum chain can demonstrate anomalous thermodynamic behavior contradicting Fourier law. Population dynamics of individual systems of the chain is polynomial with the order determined by the initial state of the chain. The chain can simulate classically hard problems, such as multi-dimensional random walks. (paper)

  17. Ultra-Broadband Two-Dimensional Electronic Spectroscopy and Pump-Probe Microscopy of Molecular Systems

    Science.gov (United States)

    Spokoyny, Boris M.

    Ultrafast spectroscopy offers an unprecedented view on the dynamic nature of chemical reactions. From charge transfer in semiconductors to folding and isomerization of proteins, these all important processes can now be monitored and in some instances even controlled on real, physical timescales. One of the biggest challenges of ultrafast science is the incredible energetic complexity of most systems. It is not uncommon to encounter macromolecules or materials with absorption spectra spanning significant portions of the visible spectrum. Monitoring a multitude of electronic and vibrational transitions, all dynamically interacting with each other on femtosecond timescales poses a truly daunting experimental task. The first part of this thesis deals with the development of a novel Two-Dimensional Electronic Spectroscopy (2DES) and its associated, advanced detection methodologies. Owing to its ultra-broadband implementation, this technique enables us to monitor femtosecond chemical dynamics that span the energetic landscape of the entire visible spectrum. In order to demonstrate the utility of our method, we apply it to two laser dye molecules, IR-144 and Cresyl Violet. Variation of photophysical properties on a microscopic scale in either man-made or naturally occurring systems can have profound implications on how we understand their macroscopic properties. Recently, inorganic hybrid perovskites have been tapped as the next generation solar energy harvesting materials. Their remarkable properties include low exciton binding energy, low exciton recombination rates and long carrier diffusion lengths. Nevertheless, considerable variability in device properties made with nearly identical preparation methods has puzzled the community. In the second part of this thesis we use non-linear pump probe microscopy to study the heterogeneous nature of femtosecond carrier dynamics in thin film perovskites. We show that the local morphology of the perovskite thin films has a

  18. Hofstadter's butterfly in a two-dimensional lattice consisting of two sublattices

    International Nuclear Information System (INIS)

    Vugalter, G A; Pastukhov, A S

    2004-01-01

    Harper's equations for simple and complex two-dimensional lattices subject to a magnetic field have been derived in the tight-binding approximation. In our derivation we do not neglect the influence of the magnetic field on the electron eigenfunctions and eigenvalues in isolated atoms. Using a variational procedure for finding eigenfunctions and eigenvalues, we have self-consistently obtained Hofstadter's butterflies. Even for a simple square lattice Hofstadter's butterfly differs from the butterfly obtained in the case in which the influence of the magnetic field on the electron eigenvalues and eigenfunctions in isolated atoms is not taken into account

  19. Hofstadter's butterfly in a two-dimensional lattice consisting of two sublattices

    Energy Technology Data Exchange (ETDEWEB)

    Vugalter, G A; Pastukhov, A S [Department of Physics, Nizhny Novgorod State University, 23 Gagarin Avenue, Nizhny Novgorod 603950 (Russian Federation)

    2004-06-04

    Harper's equations for simple and complex two-dimensional lattices subject to a magnetic field have been derived in the tight-binding approximation. In our derivation we do not neglect the influence of the magnetic field on the electron eigenfunctions and eigenvalues in isolated atoms. Using a variational procedure for finding eigenfunctions and eigenvalues, we have self-consistently obtained Hofstadter's butterflies. Even for a simple square lattice Hofstadter's butterfly differs from the butterfly obtained in the case in which the influence of the magnetic field on the electron eigenvalues and eigenfunctions in isolated atoms is not taken into account.

  20. Band Alignment Determination of Two-Dimensional Heterojunctions and Their Electronic Applications

    KAUST Repository

    Chiu, Ming-Hui

    2018-05-09

    Two-dimensional (2D) layered materials such as MoS2 have been recognized as high on-off ratio semiconductors which are promising candidates for electronic and optoelectronic devices. In addition to the use of individual 2D materials, the accelerated field of 2D heterostructures enables even greater functionalities. Device designs differ, and they are strongly controlled by the electronic band alignment. For example, photovoltaic cells require type II heterostructures for light harvesting, and light-emitting diodes benefit from multiple quantum wells with the type I band alignment for high emission efficiency. The vertical tunneling field-effect transistor for next-generation electronics depends on nearly broken-gap band alignment for boosting its performance. To tailor these 2D layered materials toward possible future applications, the understanding of 2D heterostructure band alignment becomes critically important. In the first part of this thesis, we discuss the band alignment of 2D heterostructures. To do so, we firstly study the interlayer coupling between two dissimilar 2D materials. We conclude that a post-anneal process could enhance the interlayer coupling of as-transferred 2D heterostructures, and heterostructural stacking imposes similar symmetry changes as homostructural stacking. Later, we precisely determine the quasi particle bandgap and band alignment of the MoS2/WSe2 heterostructure by using scan tunneling microscopy/spectroscopy (STM/S) and micron-beam X-ray photoelectron spectroscopy (μ-XPS) techniques. Lastly, we prove that the band alignment of 2D heterojunctions can be accurately predicted by Anderson’s model, which has previously failed to predict conventional bulk heterostructures. In the second part of this thesis, we develop a new Chemical Vapor Deposition (CVD) method capable of precisely controlling the growth area of p- and n-type transition metal dichalcogenides (TMDCs) and further form lateral or vertical 2D heterostructures. This

  1. Two-dimensional effects in the problem of tearing modes control by electron cyclotron current drive

    International Nuclear Information System (INIS)

    Comisso, L.; Lazzaro, E.

    2010-01-01

    The design of means to counteract robustly the classical and neoclassical tearing modes in a tokamak by localized injection of an external control current requires an ever growing understanding of the physical process, beyond the Rutherford-type zero-dimensional models. Here a set of extended magnetohydrodynamic nonlinear equations for four continuum fields is used to investigate the two-dimensional effects in the response of the reconnecting modes to specific inputs of the localized external current. New information is gained on the space- and time-dependent effects of the external action on the two-dimensional structure of magnetic islands, which is very important to formulate applicable control strategies.

  2. Tight-binding calculation of Ti-Rh--type phase diagram

    International Nuclear Information System (INIS)

    Sluiter, M.; Turchi, P.; Fu Zezhong; de Fontaine, D.

    1988-01-01

    Tight-binding electronic band-structure calculations were combined with a free-energy expression from a statistical mechanical method called the cluster-variation method. The effective pair interactions used in the cluster-variation calculation were evaluated by the generalized perturbation method. Only d orbitals were included and the numbers of d electrons per atom were taken to be three for the pure A element and eight for the pure B. A phase diagram was constructed incorporating, for the first time, both fcc and bcc lattices and their simple-ordered superstructures. The calculated diagram agreed reasonably well with those determined empirically for Ti-Rh or Ti-Ir

  3. A tight binding model study of tunneling conductance spectra of spin and orbitally ordered CMR manganites

    Science.gov (United States)

    Panda, Saswati; Sahoo, D. D.; Rout, G. C.

    2018-04-01

    We report here a tight binding model for colossal magnetoresistive (CMR) manganites to study the pseudo gap (PG) behavior near Fermi level. In the Kubo-Ohata type DE model, we consider first and second nearest neighbor interactions for transverse spin fluctuations in core band and hopping integrals in conduction band, in the presence of static band Jahn-Teller distortion. The model Hamiltonian is solved using Zubarev's Green's function technique. The electron density of states (DOS) is found out from the Green's functions. We observe clear PG near Fermi level in the electron DOS.

  4. Two dimensional crystals of LH2 light-harvesting complexes from Ectothiorhodospira sp. and Rhodobacter capsulatus investigated by electron microscopy

    NARCIS (Netherlands)

    Oling, Frank; Boekema, EJ; deZarate, IO; Visschers, R; vanGrondelle, R; Keegstra, W; Brisson, A; Picorel, R

    1996-01-01

    Two-dimensional crystals of LH2 (B800-850) light-harvesting complexes from Ectothiorhodospira sp, and Rhodobacter capsulatus were obtained by reconstitution of purified protein into phospholipid vesicles and characterized by electron microscopy. The size of the crystals was up to several

  5. Reentrant behavior in the superconducting phase-dependent resistance of a disordered two-dimensional electron gas

    NARCIS (Netherlands)

    den Hartog, S.G.; Wees, B.J.van; Klapwijk, T.M; Nazarov, Y.V.; Borghs, G.

    1997-01-01

    We have investigated the bias-voltage dependence of the phase-dependent differential resistance of a disordered T-shaped two-dimensional electron gas coupled to two superconducting terminals. The resistance oscillations first increase upon lowering the energy. For bias voltages below the Thouless

  6. Reentrant resistance and giant Andreev back scattering in a two-dimensional electron gas coupled to superconductors

    NARCIS (Netherlands)

    den Hartog, Sander; Wees, B.J. van; Nazarov, Yu.V.; Klapwijk, T.M.; Borghs, G.

    1998-01-01

    We first present the bias-voltage dependence of the superconducting phase-dependent reduction in the differential resistance of a disordered T-shaped two-dimensional electron gas (2DEG) coupled to two superconductors. This reduction exhibits a reentrant behavior, since it first increases upon

  7. Creation of High Mobility Two-Dimensional Electron Gases via Strain Induced Polarization at an Otherwise Nonpolar Complex Oxide Interface

    DEFF Research Database (Denmark)

    Chen, Yunzhong; Trier, Felix; Kasama, Takeshi

    2015-01-01

    The discovery of two-dimensional electron gases (2DEGs) in SrTiO3-based heterostructures provides new opportunities for nanoelectronics. Herein, we create a new type of oxide 2DEG by the epitaxial-strain-induced polarization at an otherwise nonpolar perovskite-type interface of CaZrO3/SrTiO3. Rem...

  8. Electronic structure engineering in silicene via atom substitution and a new two-dimensional Dirac structure Si3C

    Science.gov (United States)

    Yin, Na; Dai, Ying; Wei, Wei; Huang, Baibiao

    2018-04-01

    A lot of efforts have been made towards the band gap opening in two-dimensional silicene, the silicon version of graphene. In the present work, the electronic structures of single atom doped (B, N, Al and P) and codoped (B/N and Al/P) silicene monolayers are systematically examined on the base of density functional electronic calculations. Our results demonstrate that single atom doping can realize electron or hole doping in the silicene; while codoping, due to the syergistic effects, results in finite band gap in silicene at the Dirac point without significantly degrading the electronic properties. In addition, the characteristic of band gap shows dependence on the doping concentration. Importantly, we predict a new two-dimensional Dirac structure, the graphene-like Si3C, which also shows linear band dispersion relation around the Fermi level. Our results demonstrates an important perspective to engineer the electronic and optical properties of silicene.

  9. Chiral-like tunneling of electrons in two-dimensional semiconductors with Rashba spin-orbit coupling.

    Science.gov (United States)

    Ang, Yee Sin; Ma, Zhongshui; Zhang, C

    2014-01-21

    The unusual tunneling effects of massless chiral fermions (mCF) and massive chiral fermions (MCF) in a single layer graphene and bilayer graphene represent some of the most bizarre quantum transport phenomena in condensed matter system. Here we show that in a two-dimensional semiconductor with Rashba spin-orbit coupling (R2DEG), the real-spin chiral-like tunneling of electrons at normal incidence simultaneously exhibits features of mCF and MCF. The parabolic branch of opposite spin in R2DEG crosses at a Dirac-like point and has a band turning point. These features generate transport properties not found in usual two-dimensional electron gas. Albeit its π Berry phase, electron backscattering is present in R2DEG. An electron mimics mCF if its energy is in the vicinity of the subband crossing point or it mimics MCF if its energy is near the subband minima.

  10. Observation of Electronic Excitation Transfer Through Light Harvesting Complex II Using Two-Dimensional Electronic-Vibrational Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lewis, NHC; Gruenke, NL; Oliver, TAA; Ballottari, M; Bassi, R; Fleming, GR

    2016-10-05

    Light-harvesting complex II (LHCII) serves a central role in light harvesting for oxygenic photosynthesis and is arguably the most important photosynthetic antenna complex. In this article, we present two-dimensional electronic–vibrational (2DEV) spectra of LHCII isolated from spinach, demonstrating the possibility of using this technique to track the transfer of electronic excitation energy between specific pigments within the complex. We assign the spectral bands via comparison with the 2DEV spectra of the isolated chromophores, chlorophyll a and b, and present evidence that excitation energy between the pigments of the complex are observed in these spectra. Lastly, we analyze the essential components of the 2DEV spectra using singular value decomposition, which makes it possible to reveal the relaxation pathways within this complex.

  11. Investigation of gas molecules adsorption on carbon nano tubes electric properties in tight binding model

    International Nuclear Information System (INIS)

    Moradian, R.; Mohammadi, Y.

    2007-01-01

    Based on tight binding model we investigated effects of bi-atomic molecules gas(in the general form denoted by X 2 )on single-walled carbon nano tubes electronic properties. We found for some specified values of hopping integrals and random on-site energies, adsorbed molecules bound states located inside of the (10,0) single-walled carbon nano tubes energy gap, where it is similar to the reported experimental results for O 2 adsorption while for other values there is no bound states inside of energy gap. This is similar to the N 2 adsorption on semiconductor single-walled carbon nano tubes.

  12. Self-consistent tight-binding model of B and N doping in graphene

    DEFF Research Database (Denmark)

    Pedersen, Thomas Garm; Pedersen, Jesper Goor

    2013-01-01

    . The impurity potential depends sensitively on the impurity occupancy, leading to a self-consistency requirement. We solve this problem using the impurity Green's function and determine the self-consistent local density of states at the impurity site and, thereby, identify acceptor and donor energy resonances.......Boron and nitrogen substitutional impurities in graphene are analyzed using a self-consistent tight-binding approach. An analytical result for the impurity Green's function is derived taking broken electron-hole symmetry into account and validated by comparison to numerical diagonalization...

  13. A theoretical study on the electronic property of a new two-dimensional material molybdenum dinitride

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Haiping, E-mail: mrhpwu@njust.edu.cn [Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094 (China); State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); Qian, Yan, E-mail: qianyan@njust.edu.cn [Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094 (China); Lu, Ruifeng; Tan, Weishi [Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094 (China)

    2016-02-15

    Motivated by the recent synthesis of bulk MoN{sub 2} which exhibits the layered structure just like the bulk MoS{sub 2}, the monolayered MoN{sub 2} exfoliated from the bulk counterpart is investigated systematically by using density-functional calculations in this work. The result shows that the ground-state two-dimensional monolayered MoN{sub 2} behaves as an indirect band gap semiconductor with the energy gap of ∼0.12 eV. Subsequently, the external strain from −6% to 6% is employed to engineer the band structure, and the energy gap can be efficiently tuned from 0 to 0.70 eV. Notably, when the strain is beyond 5% or −3%, the two-dimensional monolayered MoN{sub 2} would transfer from an indirect band gap to a direct band gap semiconductor. This work introduces a new member of two-dimensional transition-metal family, which is important for industry applications, especially for the utilization in the long-wavelength infrared field. - Highlights: • The 2D MoN{sub 2} behaves as an indirect band gap semiconductor with the energy gap of ∼0.12 eV. • The energy gap can be efficiently tuned from 0 to 0.70 eV by small strain. • The band gap would transfer from an indirect to a direct one when the strain is beyond 5% or −3%.

  14. Empirical tight-binding modeling of ordered and disordered semiconductor structures; Empirische Tight-Binding-Modellierung geordneter und ungeordneter Halbleiterstrukturen

    Energy Technology Data Exchange (ETDEWEB)

    Mourad, Daniel

    2010-11-30

    In this thesis, we investigate the electronic and optical properties of pure as well as of substitutionally alloyed II-VI and III-V bulk semiconductors and corresponding semiconductor quantum dots by means of an empirical tight-binding (TB) model. In the case of the alloyed systems of the type A{sub x}B{sub 1-x}, where A and B are the pure compound semiconductor materials, we study the influence of the disorder by means of several extensions of the TB model with different levels of sophistication. Our methods range from rather simple mean-field approaches (virtual crystal approximation, VCA) over a dynamical mean-field approach (coherent potential approximation, CPA) up to calculations where substitutional disorder is incorporated on a finite ensemble of microscopically distinct configurations. In the first part of this thesis, we cover the necessary fundamentals in order to properly introduce the TB model of our choice, the effective bond-orbital model (EBOM). In this model, one s- and three p-orbitals per spin direction are localized on the sites of the underlying Bravais lattice. The matrix elements between these orbitals are treated as free parameters in order to reproduce the properties of one conduction and three valence bands per spin direction and can then be used in supercell calculations in order to model mixed bulk materials or pure as well as mixed quantum dots. Part II of this thesis deals with unalloyed systems. Here, we use the EBOM in combination with configuration interaction calculations for the investigation of the electronic and optical properties of truncated pyramidal GaN quantum dots embedded in AlN with an underlying zincblende structure. Furthermore, we develop a parametrization of the EBOM for materials with a wurtzite structure, which allows for a fit of one conduction and three valence bands per spin direction throughout the whole Brillouin zone of the hexagonal system. In Part III, we focus on the influence of alloying on the electronic

  15. MANAGING TIGHT BINDING RECEPTORS FOR NEW SPEARATIONS TECHNOLOGIES

    Energy Technology Data Exchange (ETDEWEB)

    DARYLE H BUSCH RICHARD S GIVENS

    2004-12-10

    Much of the earth's pollution involves compounds of the metallic elements, including actinides, strontium, cesium, technetium, and RCRA metals. Metal ions bind to molecules called ligands, which are the molecular tools that can manipulate the metal ions under most conditions. This DOE-EMSP sponsored program strives (1) to provide the foundations for using the most powerful ligands in transformational separations technologies and (2) to produce seminal examples of their applications to separations appropriate to the DOE EM mission. These ultra tight-binding ligands can capture metal ions in the most competitive of circumstances (from mineralized sites, lesser ligands, and even extremely dilute solutions), but they react so slowly that they are useless in traditional separations methodologies. Two attacks on this problem are underway. The first accommodates to the challenging molecular lethargy by developing a seminal slow separations methodology termed the soil poultice. The second designs ligands that are only tight-binding while wrapped around the targeted metal ion, but can be put in place by switch-binding and removed by switch-release. We envision a kind of molecular switching process to accelerate the union between metal ion and tight-binding ligand. Molecular switching processes are suggested for overcoming the slow natural equilibration rate with which ultra tight-binding ligands combine with metal ions. Ligands that bind relatively weakly combine with metal ions rapidly, so the trick is to convert a ligand from a weak, rapidly binding species to a powerful, slow releasing ligand--during the binding of the ligand to the metal ion. Such switch-binding ligands must react with themselves, and the reaction must take place under the influence of the metal ion. For example, our generation 1 ligands showed that a well-designed linear ligand with ends that readily combine, forms a cyclic molecule when it wraps around a metal ion. Our generation 2 ligands are

  16. Tight binding simulation study on zigzag single-walled carbon nanotubes

    Science.gov (United States)

    Sharma, Deepa; Jaggi, Neena; Gupta, Vishu

    2018-01-01

    Tight binding simulation studies using the density functional tight binding (DFTB) model have been performed on various zigzag single-walled carbon-nanotubes (SWCNTs) to investigate their electronic properties using DFTB module of the Material Studio Software version 7.0. Various combinations of different eigen-solvers and charge mixing schemes available in the DFTB Module have been tried to chalk out the electronic structure. The analytically deduced values of the bandgap of (9, 0) SWCNT were compared with the experimentally determined value reported in the literature. On comparison, it was found that the tight binding approximations tend to drastically underestimate the bandgap values. However, the combination of Anderson charge mixing method with standard eigensolver when implemented using the smart algorithm was found to produce fairly close results. These optimized model parameters were then used to determine the band structures of various zigzag SWCNTs. (9, 0) Single-walled Nanotube which is extensively being used for sensing NH3, CH4 and NO2 has been picked up as a reference material since its experimental bandgap value has been reported in the literature. It has been found to exhibit a finite energy bandgap in contrast to its expected metallic nature. The study is of utmost significance as it not only probes and validates the simulation route for predicting suitable properties of nanomaterials but also throws light on the comparative efficacy of the different approximation and rationalization quantum mechanical techniques used in simulation studies. Such simulation studies if used intelligently prove to be immensely useful to the material scientists as they not only save time and effort but also pave the way to new experiments by making valuable predictions.

  17. Exchange electron-hole interaction of two-dimensional magnetoexcitons under the influence of the Rashba spin-orbit coupling

    International Nuclear Information System (INIS)

    Moskalenko, S.A.; Podlesny, I.V.; Lelyakov, I.A.; Novikov, B.V.; Kiselyova, E.S.; Gherciu, L.

    2011-01-01

    The Rashba spin-orbit coupling (RSOC) in the case of two-dimensional (2D) electrons and holes in a strong perpendicular magnetic field was studied. The spinor-type wave functions are characterized by different numbers of Landau levels in different spin projections. For electrons they differ by 1 as was established earlier by Rashba, whereas for holes they differ by 3. Two lowest electron states and four lowest hole states of Landau quantization give rise to eight 2D magnetoexciton states. The exchange electron-hole interaction in the frame of these states is investigated.

  18. Superconductivity of the two-dimensional Penson-Kolb model

    International Nuclear Information System (INIS)

    Czart, W.R.; Robaszkiewicz, S.

    2001-01-01

    Two-dimensional (d = 2) Penson-Kolb model, i.e. the tight-binding model with the pair-hopping (intersite charge exchange) interaction, is considered and the effects of phase fluctuations on the s-wave superconductivity of this system are discussed within Kosterlitz-Thouless scenario. The London penetration depth λ at T = 0, the Kosterlitz Thouless critical temperature T c , and the Hartree-Fock approximation critical temperature T p are determined as a function of particle concentration and interaction. The Uemura type plots (T c vs. λ -2 (0)) are derived. Beyond weak coupling and for low concentrations they show the existence of universal scaling: T c ∼ 1/λ 2 (0), as it previously found for the attractive Hubbard model and for the models intersite electron pairing. (author)

  19. Computational Search for Two-Dimensional MX2 Semiconductors with Possible High Electron Mobility at Room Temperature

    Directory of Open Access Journals (Sweden)

    Zhishuo Huang

    2016-08-01

    Full Text Available Neither of the two typical two-dimensional materials, graphene and single layer MoS 2 , are good enough for developing semiconductor logical devices. We calculated the electron mobility of 14 two-dimensional semiconductors with composition of MX 2 , where M (=Mo, W, Sn, Hf, Zr and Pt are transition metals, and Xs are S, Se and Te. We approximated the electron phonon scattering matrix by deformation potentials, within which long wave longitudinal acoustical and optical phonon scatterings were included. Piezoelectric scattering in the compounds without inversion symmetry is also taken into account. We found that out of the 14 compounds, WS 2 , PtS 2 and PtSe 2 are promising for logical devices regarding the possible high electron mobility and finite band gap. Especially, the phonon limited electron mobility in PtSe 2 reaches about 4000 cm 2 ·V - 1 ·s - 1 at room temperature, which is the highest among the compounds with an indirect bandgap of about 1.25 eV under the local density approximation. Our results can be the first guide for experiments to synthesize better two-dimensional materials for future semiconductor devices.

  20. Spontaneous breaking of time-reversal symmetry in strongly interacting two-dimensional electron layers in silicon and germanium.

    Science.gov (United States)

    Shamim, S; Mahapatra, S; Scappucci, G; Klesse, W M; Simmons, M Y; Ghosh, A

    2014-06-13

    We report experimental evidence of a remarkable spontaneous time-reversal symmetry breaking in two-dimensional electron systems formed by atomically confined doping of phosphorus (P) atoms inside bulk crystalline silicon (Si) and germanium (Ge). Weak localization corrections to the conductivity and the universal conductance fluctuations were both found to decrease rapidly with decreasing doping in the Si:P and Ge:P delta layers, suggesting an effect driven by Coulomb interactions. In-plane magnetotransport measurements indicate the presence of intrinsic local spin fluctuations at low doping, providing a microscopic mechanism for spontaneous lifting of the time-reversal symmetry. Our experiments suggest the emergence of a new many-body quantum state when two-dimensional electrons are confined to narrow half-filled impurity bands.

  1. Effect of disorder on the density of states of a two-dimensional electron gas under magnetic field

    International Nuclear Information System (INIS)

    Bonifacie, S.; Meziani, Y.M.; Chaubet, C.; Jouault, B.; Raymond, A.

    2004-01-01

    We have calculated the density of states (DOS) of a two-dimensional electron gas in a perpendicular magnetic field, using a multiple scattering method, in the ultraquantum limit. We have considered doped and disordered 2D systems. The results of the scattering method are compared with direct simulations of disordered samples. Using the DOS, we have studied the metal-insulator transition and the magnetic freeze-out including a comparison with experimental results

  2. Efficient self-consistency for magnetic tight binding

    Science.gov (United States)

    Soin, Preetma; Horsfield, A. P.; Nguyen-Manh, D.

    2011-06-01

    Tight binding can be extended to magnetic systems by including an exchange interaction on an atomic site that favours net spin polarisation. We have used a published model, extended to include long-ranged Coulomb interactions, to study defects in iron. We have found that achieving self-consistency using conventional techniques was either unstable or very slow. By formulating the problem of achieving charge and spin self-consistency as a search for stationary points of a Harris-Foulkes functional, extended to include spin, we have derived a much more efficient scheme based on a Newton-Raphson procedure. We demonstrate the capabilities of our method by looking at vacancies and self-interstitials in iron. Self-consistency can indeed be achieved in a more efficient and stable manner, but care needs to be taken to manage this. The algorithm is implemented in the code PLATO. Program summaryProgram title:PLATO Catalogue identifier: AEFC_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFC_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 228 747 No. of bytes in distributed program, including test data, etc.: 1 880 369 Distribution format: tar.gz Programming language: C and PERL Computer: Apple Macintosh, PC, Unix machines Operating system: Unix, Linux, Mac OS X, Windows XP Has the code been vectorised or parallelised?: Yes. Up to 256 processors tested RAM: Up to 2 Gbytes per processor Classification: 7.3 External routines: LAPACK, BLAS and optionally ScaLAPACK, BLACS, PBLAS, FFTW Catalogue identifier of previous version: AEFC_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2616 Does the new version supersede the previous version?: Yes Nature of problem: Achieving charge and spin self-consistency in magnetic tight binding can be very

  3. Band structure and orbital character of monolayer MoS2 with eleven-band tight-binding model

    Science.gov (United States)

    Shahriari, Majid; Ghalambor Dezfuli, Abdolmohammad; Sabaeian, Mohammad

    2018-02-01

    In this paper, based on a tight-binding (TB) model, first we present the calculations of eigenvalues as band structure and then present the eigenvectors as probability amplitude for finding electron in atomic orbitals for monolayer MoS2 in the first Brillouin zone. In these calculations we are considering hopping processes between the nearest-neighbor Mo-S, the next nearest-neighbor in-plan Mo-Mo, and the next nearest-neighbor in-plan and out-of-plan S-S atoms in a three-atom based unit cell of two-dimensional rhombic MoS2. The hopping integrals have been solved in terms of Slater-Koster and crystal field parameters. These parameters are calculated by comparing TB model with the density function theory (DFT) in the high-symmetry k-points (i.e. the K- and Γ-points). In our TB model all the 4d Mo orbitals and the 3p S orbitals are considered and detailed analysis of the orbital character of each energy level at the main high-symmetry points of the Brillouin zone is described. In comparison with DFT calculations, our results of TB model show a very good agreement for bands near the Fermi level. However for other bands which are far from the Fermi level, some discrepancies between our TB model and DFT calculations are observed. Upon the accuracy of Slater-Koster and crystal field parameters, on the contrary of DFT, our model provide enough accuracy to calculate all allowed transitions between energy bands that are very crucial for investigating the linear and nonlinear optical properties of monolayer MoS2.

  4. Tight-binding study of the structural and magnetic properties of vanadium clusters

    International Nuclear Information System (INIS)

    Zhao Jijun; Lain, K.D.

    1995-01-01

    The structural and magnetic properties of small vanadium clusters are studied in the framework of tight-binding theory. According to parameters of the cluster dimer and bulk solid, we developed a tight-binding interatomic potential and calculated the bonding energies for the different possible structures to determine the ground state atomic configurations of the small vanadium clusters. The theoretical bonding energies for the vanadium clusters agree with the experiment much better than the simple droplet model. However, the calculated values for the clusters of odd atomic number are somewhat higher than the measured ones, corresponding to the pair occupation of delocalized 4s 1 electrons. Based on the optimized geometries, we study the magnetic properties of these clusters through a parametrized Hubbard Hamiltonian. We find the small V clusters of ground-state structures exhibit antiferromagnetic behavior while the alignment of local moments in the clusters with the unoptimized structures may show either ferromagnetic or antiferromagnetic characteristics. The average magnetic moments of the clusters decrease nonmonotonically as cluster size increases and the theoretical results are consistent with the upper limits obtained from a recent experiment. (orig.)

  5. Low-order moment expansions to tight binding for interatomic potentials: Successes and failures

    International Nuclear Information System (INIS)

    Kress, J.D.; Voter, A.F.

    1995-01-01

    We discuss the use of moment-based approximations to tight binding. Using a maximum entropy form for the electronic density of states, we show that a general interatomic potential can be defined that is suitable for molecular-dynamics simulations and has several other desirable features. For covalent materials (C and Si), properties where the atoms are in equivalent environments are well converged at low-order moments. For defect environments, which offer a more critical (and relevant) test, the method is found to give less satisfactory results. For example, the vacancy formation energy for Si is too low by ∼2 eV at 10 moments relative to exact tight binding. Attempts to improve the accuracy were unsuccessful, leading to the conclusion that potentials based on this approach are inadequate for covalent materials. We speculate that this may be a deficiency of low-order moment methods in general. For metals, in contrast to the covalent systems, we find that the low-order moment approach is better behaved. This finding is consistent with the success of existing empirical fourth-moment potentials for metals

  6. Effects of finite pulse width on two-dimensional Fourier transform electron spin resonance.

    Science.gov (United States)

    Liang, Zhichun; Crepeau, Richard H; Freed, Jack H

    2005-12-01

    Two-dimensional (2D) Fourier transform ESR techniques, such as 2D-ELDOR, have considerably improved the resolution of ESR in studies of molecular dynamics in complex fluids such as liquid crystals and membrane vesicles and in spin labeled polymers and peptides. A well-developed theory based on the stochastic Liouville equation (SLE) has been successfully employed to analyze these experiments. However, one fundamental assumption has been utilized to simplify the complex analysis, viz. the pulses have been treated as ideal non-selective ones, which therefore provide uniform irradiation of the whole spectrum. In actual experiments, the pulses are of finite width causing deviations from the theoretical predictions, a problem that is exacerbated by experiments performed at higher frequencies. In the present paper we provide a method to deal with the full SLE including the explicit role of the molecular dynamics, the spin Hamiltonian and the radiation field during the pulse. The computations are rendered more manageable by utilizing the Trotter formula, which is adapted to handle this SLE in what we call a "Split Super-Operator" method. Examples are given for different motional regimes, which show how 2D-ELDOR spectra are affected by the finite pulse widths. The theory shows good agreement with 2D-ELDOR experiments performed as a function of pulse width.

  7. Two-dimensional plasma expansion in a magnetic nozzle: Separation due to electron inertia

    International Nuclear Information System (INIS)

    Ahedo, Eduardo; Merino, Mario

    2012-01-01

    A previous axisymmetric model of the supersonic expansion of a collisionless, hot plasma in a divergent magnetic nozzle is extended here in order to include electron-inertia effects. Up to dominant order on all components of the electron velocity, electron momentum equations still reduce to three conservation laws. Electron inertia leads to outward electron separation from the magnetic streamtubes. The progressive plasma filling of the adjacent vacuum region is consistent with electron-inertia being part of finite electron Larmor radius effects, which increase downstream and eventually demagnetize the plasma. Current ambipolarity is not fulfilled and ion separation can be either outwards or inwards of magnetic streamtubes, depending on their magnetization. Electron separation penalizes slightly the plume efficiency and is larger for plasma beams injected with large pressure gradients. An alternative nonzero electron-inertia model [E. Hooper, J. Propul. Power 9, 757 (1993)] based on cold plasmas and current ambipolarity, which predicts inwards electron separation, is discussed critically. A possible competition of the gyroviscous force with electron-inertia effects is commented briefly.

  8. Magneto-transport studies on curved two-dimensional electron gases in InGaAs-microscrolls

    International Nuclear Information System (INIS)

    Schumacher, O.

    2007-01-01

    In this thesis magneto-resistance studies on evenly curved two-dimensional electron systems in cylindric geometry are presented and discussed. A principle first introduced by Prinz and co-workers in 1998 enables us to roll up thin semiconductor layer systems by taking advantage of internal elastic strain. The radius of such a semiconductor tube can be adjusted ranging from a few nanometers up to several micrometers. The tubes' shape and place on the substrate can be defined by lithographic methods which are presented in this work. Furthermore, we show rolled-up structures containing a two-dimensional electron system in the tube wall. With a special lithographic procedure we are able to structure, to contact and to roll up these 2D-electron-gases in Hall geometry. As a result, a cylindric two-dimensional electron system is produced, which experiences a modulation of the perpendicular magnetic field component. The radius of curvature of our structures is about 10 μm, the carrier mobility is optimized to values up to 125,000 cm 2 /Vs. In transport experiments on curved Hall bars containing two dimensional electron systems two Hall bar orientations, with respect to the curvature, may be distinguished. In this work both orientations, i.e. with a Hall bar along the tube curvature as well as a Hall bar along the tube axis, are presented and discussed. Measurements on Hall bars along the curvature show signatures in the longitudinal resistance, which can be understood with the help of the Landauer-Buettiker-formalism and the model of magnetic barriers. For Hall bars oriented along the tube axis the perpendicular magnetic field component averaged over the width of the bar defines the minimum position of the Shubnikov-de Haas-oscillations as well as the slope of the Hall resistance. Furthermore, measurements on so-called van the Pauw-lamellas are presented. In this geometry the magneto-resistance shows a slope which refers to highly mobile conditions at the zero crossing of

  9. Two-dimensional simulation research of secondary electron emission avalanche discharge on vacuum insulator surface

    Science.gov (United States)

    Cai, Libing; Wang, Jianguo; Zhu, Xiangqin; Wang, Yue; Zhang, Dianhui

    2015-01-01

    Based on the secondary electron emission avalanche (SEEA) model, the SEEA discharge on the vacuum insulator surface is simulated by using a 2D PIC-MCC code developed by ourselves. The evolutions of the number of discharge electrons, insulator surface charge, current, and 2D particle distribution are obtained. The effects of the strength of the applied electric field, secondary electron yield coefficient, rise time of the pulse, length of the insulator on the discharge are investigated. The results show that the number of the SEEA electrons presents a quadratic dependence upon the applied field strength. The SEEA current, which is on the order of Ampere, is directly proportional to the field strength and secondary electron yield coefficient. Finally, the electron-stimulated outgassing is included in the simulation code, and a three-phase discharge curve is presented by the simulation, which agrees with the experimental data.

  10. Two-dimensional simulation research of secondary electron emission avalanche discharge on vacuum insulator surface

    International Nuclear Information System (INIS)

    Cai, Libing; Wang, Jianguo; Zhu, Xiangqin; Wang, Yue; Zhang, Dianhui

    2015-01-01

    Based on the secondary electron emission avalanche (SEEA) model, the SEEA discharge on the vacuum insulator surface is simulated by using a 2D PIC-MCC code developed by ourselves. The evolutions of the number of discharge electrons, insulator surface charge, current, and 2D particle distribution are obtained. The effects of the strength of the applied electric field, secondary electron yield coefficient, rise time of the pulse, length of the insulator on the discharge are investigated. The results show that the number of the SEEA electrons presents a quadratic dependence upon the applied field strength. The SEEA current, which is on the order of Ampere, is directly proportional to the field strength and secondary electron yield coefficient. Finally, the electron-stimulated outgassing is included in the simulation code, and a three-phase discharge curve is presented by the simulation, which agrees with the experimental data

  11. Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts

    International Nuclear Information System (INIS)

    Ito, Yuki; Jung, Changho; Luo, Yi; Koyama, Michihisa; Endou, Akira; Kubo, Momoji; Imamura, Akira; Miyamoto, Akira

    2006-01-01

    Recently, we have developed a new tight-binding quantum chemical molecular dynamics program 'Colors' for combinatorial computational chemistry approach. This methodology is based on our original tight-binding approximation and realized over 5000 times acceleration compared to the conventional first-principles molecular dynamics method. In the present study, we applied our new program to the simulations on various realistic large-scale models of the automotive three-way catalysts, ultrafine Pt particle/CeO 2 (111) support. Significant electron transfer from the Pt particle to the CeO 2 (111) surface was observed and it was found to strongly depend on the size of the Pt particle. Furthermore, our simulation results suggest that the reduction of the Ce atom due to the electron transfer from the Pt particle to the CeO 2 surface is a main reason for the strong interaction of the Pt particle and CeO 2 (111) support

  12. Nonequilibrium Dynamics in a Quasi-Two-Dimensional Electron Plasma after Ultrafast Intersubband Excitation

    International Nuclear Information System (INIS)

    Lutgen, S.; Kaindl, R.A.; Woerner, M.; Elsaesser, T.; Hase, A.; Kuenzel, H.; Gulia, M.; Meglio, D.; Lugli, P.

    1996-01-01

    The dynamics of electrons in GaInAs/AlInAs quantum wells is studied after excitation from the n=1 to the n=2 conduction subband. Femtosecond pump-probe experiments demonstrate for the first time athermal distributions of n=1 electrons on a surprisingly long time scale of 2ps. Thermalization involves intersubband scattering of excited electrons via optical phonon emission with a time constant of 1ps and intrasubband Coulomb and phonon scattering. Ensemble Monte Carlo simulations show that the slow electron equilibration results from Pauli blocking and screening of carrier-carrier scattering. copyright 1996 The American Physical Society

  13. Neutrino photoproduction on an electron in the QED two-dimensional approximation

    International Nuclear Information System (INIS)

    Loskutov, Yu.M.; Skobelev, V.V.

    1980-01-01

    Characteristic reactions of electron and muon neutrino photoproduction on an electron in a strong magnetic field are considered in the Weinberg model. The ratio of the corresponding cross sections depending on the charged boson mass permits to cherish hopes on the possibility of evaluating its mass on the basis of the experiment according to neutrino luminosity of neutron stars [ru

  14. Real-space mapping of a disordered two-dimensional electron system in the quantum Hall regime

    International Nuclear Information System (INIS)

    Hashimoto, K; Hirayama, Y; Wiebe, J; Wiesendanger, R; Inaoka, T; Morgenstern, M

    2011-01-01

    By using scanning tunnelling spectroscopy, we study the influence of potential disorder on an adsorbate-induced two-dimensional electron system in the integer quantum Hall regime. The real-space imaged local density of states exhibits transition from localized drift states encircling the potential minima to another type of localized drift states encircling the potential maxima. While the former states show regular round shapes, the latter have irregular-shaped patterns. This difference is induced by different sources for the potential minima and maxima, i.e., substrate donors and an inhomogeneous distribution of the adsorbates, respectively.

  15. Giant Andreev Backscattering through a Quantum Point Contact Coupled via a Disordered Two-Dimensional Electron Gas to Superconductors

    International Nuclear Information System (INIS)

    den Hartog, S.G.; van Wees, B.J.; Klapwijk, T.M.; Nazarov, Y.V.; Borghs, G.

    1997-01-01

    We have investigated the superconducting-phase-modulated reduction in the resistance of a ballistic quantum point contact (QPC) connected via a disordered two-dimensional electron gas (2DEG) to superconductors. We show that this reduction is caused by coherent Andreev backscattering of holes through the QPC, which increases monotonically by reducing the bias voltage to zero. In contrast, the magnitude of the phase-dependent resistance of the disordered 2DEG displays a nonmonotonic reentrant behavior versus bias voltage. copyright 1997 The American Physical Society

  16. Quantum Monte Carlo calculation of the Fermi-liquid parameters in the two-dimensional electron gas

    International Nuclear Information System (INIS)

    Kwon, Y.; Ceperley, D.M.; Martin, R.M.

    1994-01-01

    Excitations of the two-dimensional electron gas, including many-body effects, are calculated with a variational Monte Carlo method. Correlated sampling is introduced to calculate small energy differences between different excitations. The usual pair-product (Slater-Jastrow) trial wave function is found to lack certain correlations entirely so that backflow correlation is crucial. From the excitation energies calculated here, we determine Fermi-liquid parameters and related physical quantities such as the effective mass and the Lande g factor of the system. Our results for the effective mass are compared with previous analytic calculations

  17. Probing temperature-driven flow lines in a gated two-dimensional electron gas with tunable spin-splitting

    International Nuclear Information System (INIS)

    Wang, Yi-Ting; Huang, C F; Chen, Wei-Jen; Chang, Y H; Liang, C-T; Kim, Gil-Ho; Lo, Shun-Tsung; Nicholls, J T; Lin, Li-Hung; Ritchie, D A; Dolan, B P

    2012-01-01

    We study the temperature flow of conductivities in a gated GaAs two-dimensional electron gas (2DEG) containing self-assembled InAs dots and compare the results with recent theoretical predictions. By changing the gate voltage, we are able to tune the 2DEG density and thus vary disorder and spin-splitting. Data for both the spin-resolved and spin-degenerate phase transitions are presented, the former collapsing to the latter with decreasing gate voltage and/or decreasing spin-splitting. The experimental results support a recent theory, based on modular symmetry, which predicts how the critical Hall conductivity varies with spin-splitting.

  18. Evolution of ferromagnetism in two-dimensional electron gas of LaTiO3/SrTiO3

    Science.gov (United States)

    Wen, Fangdi; Cao, Yanwei; Liu, Xiaoran; Pal, B.; Middey, S.; Kareev, M.; Chakhalian, J.

    2018-03-01

    Understanding, creating, and manipulating spin polarization of two-dimensional electron gases at complex oxide interfaces present an experimental challenge. For example, despite almost a decade long research effort, the microscopic origin of ferromagnetism in LaAlO3/SrTiO3 heterojunctions is still an open question. Here, by using a prototypical two-dimensional electron gas (2DEG) which emerges at the interface between band insulator SrTiO3 and antiferromagnetic Mott insulator LaTiO3, the experiment reveals the evidence for magnetic phase separation in a hole-doped Ti d1 t2g system, resulting in spin-polarized 2DEG. The details of electronic and magnetic properties of the 2DEG were investigated by temperature-dependent d.c. transport, angle-dependent X-ray photoemission spectroscopy, and temperature-dependent magnetoresistance. The observation of clear hysteresis in magnetotransport at low magnetic fields implies spin-polarization from magnetic islands in the hole rich LaTiO3 near the interface. These findings emphasize the role of magnetic instabilities in doped Mott insulators, thus providing another path for designing all-oxide structures relevant to spintronic applications.

  19. Collective excitations in semiconductor superlattices and plasma modes of a two-dimensional electron gas with spatially modulated charge density

    International Nuclear Information System (INIS)

    Eliasson, G.L.

    1987-01-01

    The theory of collective excitations in semiconductor superlattices is formulated by using linear response theory. Different kinds of collective excitations in type I (GaAs-GaAlAs) and type II (GaSb-InAs) superlattices are surveyed. Special attention is paid to the presence of surface and finite-size effects. In calculating the dielectric matrix, the effect of different approximations of the system is discussed. The theory for inelastic length scattering (Raman scattering), and for Electron Energy Loss (EEL) due to collective excitations, is formulated. Calculations for several model systems are presented and the main features of the spectra are discussed. In part II the theory of collective excitations of a two-dimensional electron gas with a spatially periodic equilibrium density is formulated. As a first example a periodic array of two-dimensional electron gas strips with constant equilibrium density is studied. The integral equation that describes the charge fluctuations on the strips is derived and solved numerically. The spatial dependence of the density fluctuation across a single strip can be in the form of either propagating or evanescent waves

  20. Tight-binding molecular dynamics simulation of charge state effects in semiconductors

    CERN Document Server

    Khakimov, Z M; Sulaymonov, N T; Kiv, A E; Levin, A A

    2002-01-01

    New model of Si-H bond dissociation has been proposed and tested in the cluster Si sub 1 sub 0 H sub 1 sub 6 by the simulation approach that combines classical molecular dynamics method and the self-consistent tight-binding electronic and total energy calculation one. It is shown that the monohydride Si-H bond is unstable with respect to formation of silicon dangling bond and bend bridge Si-H-Si bond when this cluster traps the single positive charge. In this case hydrogen atom migrates rather rotating around Si-Si bond than crossing the center of this bond (the bond-centered position). The model can be useful for understanding hydrogen related phenomena at surfaces, interfaces, internal voids of various hydrogenated silicon systems: electronic devices, silicon solar cells, and nanocrystalline and porous silicon. (author)

  1. Two-Dimensional Modeling of Aluminum Gallium Nitride/Gallium Nitride High Electron Mobility Transistor

    National Research Council Canada - National Science Library

    Holmes, Kenneth

    2002-01-01

    Gallium Nitride (GaN) High Electron Mobility Transistors (HEMT's) are microwave power devices that have the performance characteristics to improve the capabilities of current and future Navy radar and communication systems...

  2. Two-Dimensional Simulations of Electron Shock Ignition at the Megajoule Scale

    Science.gov (United States)

    Shang, W.; Betti, R.

    2016-10-01

    Shock ignition uses a late strong shock to ignite the hot spot of an inertial confinement fusion capsule. In the standard shock-ignition scheme, an ignitor shock is launched by the ablation pressure from a spike in laser intensity. Recent experiments on OMEGA have shown that focused beams with intensity up to 6 ×1015 W /cm2 can produce copious amounts of hot electrons. The hot electrons are produced by laser-plasma instabilities (LPI's) and can carry up to 15 % of the instantaneous laser power. Megajoule-scale targets will likely produce even more hot electrons because of the large plasma scale length. We show that it is possible to design ignition targets with low implosion velocities that can be shock ignited using LPI-generated hot electrons to obtain high energy gains. These designs are robust to low-mode asymmetries and they ignite even for highly distorted implosions. Electron shock ignition requires tens of kilojoules of hot electrons, which can only be produced on a large laser facility like the National Ignition Facility. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

  3. Electrostatic modulation of periodic potentials in a two-dimensional electron gas: From antidot lattice to quantum dot lattice

    Energy Technology Data Exchange (ETDEWEB)

    Goswami, Srijit; Aamir, Mohammed Ali; Shamim, Saquib; Ghosh, Arindam [Department of Physics, Indian Institute of Science, Bangalore 560 012 (India); Siegert, Christoph; Farrer, Ian; Ritchie, David A. [Cavendish Laboratory, University of Cambridge, J.J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Pepper, Michael [Department of Electrical and Electronic Engineering, University College, London WC1E 7JE (United Kingdom)

    2013-12-04

    We use a dual gated device structure to introduce a gate-tuneable periodic potential in a GaAs/AlGaAs two dimensional electron gas (2DEG). Using only a suitable choice of gate voltages we can controllably alter the potential landscape of the bare 2DEG, inducing either a periodic array of antidots or quantum dots. Antidots are artificial scattering centers, and therefore allow for a study of electron dynamics. In particular, we show that the thermovoltage of an antidot lattice is particularly sensitive to the relative positions of the Fermi level and the antidot potential. A quantum dot lattice, on the other hand, provides the opportunity to study correlated electron physics. We find that its current-voltage characteristics display a voltage threshold, as well as a power law scaling, indicative of collective Coulomb blockade in a disordered background.

  4. Electrostatic modulation of periodic potentials in a two-dimensional electron gas: From antidot lattice to quantum dot lattice

    International Nuclear Information System (INIS)

    Goswami, Srijit; Aamir, Mohammed Ali; Shamim, Saquib; Ghosh, Arindam; Siegert, Christoph; Farrer, Ian; Ritchie, David A.; Pepper, Michael

    2013-01-01

    We use a dual gated device structure to introduce a gate-tuneable periodic potential in a GaAs/AlGaAs two dimensional electron gas (2DEG). Using only a suitable choice of gate voltages we can controllably alter the potential landscape of the bare 2DEG, inducing either a periodic array of antidots or quantum dots. Antidots are artificial scattering centers, and therefore allow for a study of electron dynamics. In particular, we show that the thermovoltage of an antidot lattice is particularly sensitive to the relative positions of the Fermi level and the antidot potential. A quantum dot lattice, on the other hand, provides the opportunity to study correlated electron physics. We find that its current-voltage characteristics display a voltage threshold, as well as a power law scaling, indicative of collective Coulomb blockade in a disordered background

  5. Spin eigen-states of Dirac equation for quasi-two-dimensional electrons

    Energy Technology Data Exchange (ETDEWEB)

    Eremko, Alexander, E-mail: eremko@bitp.kiev.ua [Bogolyubov Institute for Theoretical Physics, Metrologichna Sttr., 14-b, Kyiv, 03680 (Ukraine); Brizhik, Larissa, E-mail: brizhik@bitp.kiev.ua [Bogolyubov Institute for Theoretical Physics, Metrologichna Sttr., 14-b, Kyiv, 03680 (Ukraine); Loktev, Vadim, E-mail: vloktev@bitp.kiev.ua [Bogolyubov Institute for Theoretical Physics, Metrologichna Sttr., 14-b, Kyiv, 03680 (Ukraine); National Technical University of Ukraine “KPI”, Peremohy av., 37, Kyiv, 03056 (Ukraine)

    2015-10-15

    Dirac equation for electrons in a potential created by quantum well is solved and the three sets of the eigen-functions are obtained. In each set the wavefunction is at the same time the eigen-function of one of the three spin operators, which do not commute with each other, but do commute with the Dirac Hamiltonian. This means that the eigen-functions of Dirac equation describe three independent spin eigen-states. The energy spectrum of electrons confined by the rectangular quantum well is calculated for each of these spin states at the values of energies relevant for solid state physics. It is shown that the standard Rashba spin splitting takes place in one of such states only. In another one, 2D electron subbands remain spin degenerate, and for the third one the spin splitting is anisotropic for different directions of 2D wave vector.

  6. Properties and modification of two-dimensional electronic states on noble metals; Eigenschaften und Modifikation zweidimensionaler Elektronenzustaende auf Edelmetallen

    Energy Technology Data Exchange (ETDEWEB)

    Forster, F.

    2007-07-06

    In this thesis investigations on two-dimensional electronic structures of (111)-noble metal surfaces and the influence of various adsorbates upon them is presented. It chiefly focuses on the surface-localized Shockley states of Cu, Ag and Au and their band dispersion (binding energy, band mass, and spin-orbit splitting) which turns out to be a sensitive probe for surface modifications induced by adsorption processes. Angular resolved photoelectron spectroscopy enables the observation of even subtle changes in the electronic band structure of these two dimensional systems. Different mechanisms taking place at surfaces and the substrate/adsorbate interfaces influence the Shockley state in a different manner and will be analyzed using suitable adsorbate model systems. The experimental results are matched with appropriate theoretical models like the phase accumulation model and the nearly-free electron model and - if possible - with ab initio calculations based on density functional theory. This allows for the integration of the results into a stringent overall picture. The influence of sub-monolayer adsorption of Na upon the surface state regarding the significant change in surface work function is determined. A systematic study of the physisorption of noble gases shows the effect of the repulsive adsorbate-substrate interaction upon the electrons of the surface state. A step-by-step coverage of the Cu and Au(111) surfaces by monolayers of Ag creates a gradual change in the surface potential and causes the surface state to become increasingly Ag-like. For N=7 ML thick and layer-by-layer growing Ag films on Au(111), new two-dimensional electronic structures can be observed, which are attributed to the quantum well states of the Ag adsorbate. The question whether they are localized within the Ag-layer or substantially within the substrate is resolved by the investigation of their energetic and spatial evolution with increasing Ag-film thicknesses N. For this, beside the

  7. Nonequilibrium chemical potential in a two-dimensional electron gas in the quantum-Hall-effect regime

    Energy Technology Data Exchange (ETDEWEB)

    Pokhabov, D. A., E-mail: pokhabov@isp.nsc.ru; Pogosov, A. G.; Budantsev, M. V.; Zhdanov, E. Yu.; Bakarov, A. K. [Russian Academy of Sciences, Rzhanov Institute of Semiconductor Physics, Siberian Branch (Russian Federation)

    2016-08-15

    The nonequilibrium state of a two-dimensional electron gas in the quantum-Hall-effect regime is studied in Hall bars equipped with additional inner contacts situated within the bar. The magnetic-field dependence of the voltage drop between different contact pairs are studied at various temperatures. It was found that the voltage between the inner and outer contacts exhibits peaks of significant amplitude in narrow magnetic-field intervals near integer filling factors. Furthermore, the magnetic-field dependence of the voltage in these intervals exhibits a hysteresis, whereas the voltage between the outer contacts remains zero in the entire magnetic-field range. The appearance of the observed voltage peaks and their hysteretic behavior can be explained by an imbalance between the chemical potentials of edge and bulk states, resulting from nonequilibrium charge redistribution between the edge and bulk states when the magnetic field sweeps under conditions of the quantum Hall effect. The results of the study significantly complement the conventional picture of the quantum Hall effect, explicitly indicating the existence of a significant imbalance at the edge of the two-dimensional electron gas: the experimentally observed difference between the electrochemical potentials of the edge and bulk exceeds the distance between Landau levels by tens of times.

  8. Two-dimensional mapping of underdosed areas using radiochromic film for patients undergoing total skin electron beam radiotherapy

    International Nuclear Information System (INIS)

    Gamble, Lisa M.; Farrell, Thomas J.; Jones, Glenn W.; Hayward, Joseph E.

    2005-01-01

    Purpose: To demonstrate the viability of radiochromic film as an in vivo, two-dimensional dosimeter for the measurement of underdosed areas in patients undergoing total skin electron beam (TSEB) radiotherapy. The results were compared with thermoluminescent dosimeter measurements. Methods and Materials: Dosimetry results are reported for an inframammary fold of 2 patients treated using a modified version of the Stanford six-position (i.e., six-field and dual-beam) TSEB technique. The results are presented as contour plots of film optical density and percentage of dose. A linear dose profile measured from film was compared with the thermoluminescent dosimeter measurements. Results: The results showed that the percentage doses as measured by film are in good agreement with those measured by the thermoluminescent dosimeters. The isodose contour plots provided by film can be used as a two-dimensional dose map for a patient when determining the size of the supplemental patch fields. Conclusion: Radiochromic film is a viable dosimetry tool that the radiation oncologist can use to understand the surface dose heterogeneity better across complex concave regions of skin to help establish more appropriate margins to patch underdosed areas. Film could be used for patients undergoing TSEB for disorders such as mycosis fungoides or undergoing TSEB or regional skin electron beam for widespread skin metastases from breast cancer and other malignancies

  9. Simulations of interference effects in gated two-dimensional ballistic electron systems

    DEFF Research Database (Denmark)

    Jauho, Antti-Pekka; Pichugin, K.N.; Sadreev, A.F.

    1999-01-01

    We present detailed simulations addressing recent electronic interference experiments,where a metallic gate is used to locally modify the Fermi wavelength of the charge carriers. Our numerical calculations are based on a solution of the one-particle Schrodinger equation for a realistic model of t...

  10. Two-dimensional spectra of electron collisions with acrylonitrile and methacrylonitrile reveal nuclear dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Regeta, K., E-mail: khrystyna.regeta@unifr.ch; Allan, M., E-mail: michael.allan@unifr.ch [Department of Chemistry, University of Fribourg, Chemin du Musée 9, CH-1700 Fribourg (Switzerland)

    2015-05-14

    Detailed experimental information on the motion of a nuclear packet on a complex (resonant) anion potential surface is obtained by measuring 2-dimensional (2D) electron energy loss spectra. The cross section is plotted as a function of incident electron energy, which determines which resonant anion state is populated, i.e., along which normal coordinate the wave packet is launched, and of the electron energy loss, which reveals into which final states each specific resonant state decays. The 2D spectra are presented for acrylonitrile and methacrylonitrile, at the incident energy range 0.095-1.0 eV, where the incoming electron is temporarily captured in the lowest π{sup ∗} orbital. The 2D spectra reveal selectivity patterns with respect to which vibrations are excited in the attachment and de-excited in the detachment. Further insight is gained by recording 1D spectra measured along horizontal, vertical, and diagonal cuts of the 2D spectrum. The methyl group in methacrylonitrile increases the resonance width 7 times. This converts the sharp resonances of acrylonitrile into boomerang structures but preserves the essence of the selectivity patterns. Selectivity of vibrational excitation by higher-lying shape resonances up to 8 eV is also reported.

  11. Quantum spin-glass transition in the two-dimensional electron gas

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics; Volume 58; Issue 2 ... Spin glasses; quantum phase transition; ferromagnetism; electron gas. ... We argue that a quantum transition involving the destruction of the spin-glass order in an applied in-plane magnetic field offers a natural explanation of some features of recent ...

  12. Two-dimensional studies of electron Bernstein Wave Emission in MAST

    NARCIS (Netherlands)

    Shevchenko, V.F.; Bock, de M.F.M.; Freethy, S. J.; Saveliev, A. N.; Vann, R.G.L.

    2011-01-01

    Angular scanning of electron Bernstein wave emission (EBE) has been conducted in MAST. From EBE measurements over a range of viewing angles, the angular position and orientation of the B-X-O mode conversion (MC) window can be estimated, giving the pitch angle of the magnetic field in the MC layer.

  13. Universal Quantum Criticality in the Metal-Insulator Transition of Two-Dimensional Interacting Dirac Electrons

    Directory of Open Access Journals (Sweden)

    Yuichi Otsuka

    2016-03-01

    Full Text Available The metal-insulator transition has been a subject of intense research since Mott first proposed that the metallic behavior of interacting electrons could turn to an insulating one as electron correlations increase. Here, we consider electrons with massless Dirac-like dispersion in two spatial dimensions, described by the Hubbard models on two geometrically different lattices, and perform numerically exact calculations on unprecedentedly large systems that, combined with a careful finite-size scaling analysis, allow us to explore the quantum critical behavior in the vicinity of the interaction-driven metal-insulator transition. Thereby, we find that the transition is continuous, and we determine the quantum criticality for the corresponding universality class, which is described in the continuous limit by the Gross-Neveu model, a model extensively studied in quantum field theory. Furthermore, we discuss a fluctuation-driven scenario for the metal-insulator transition in the interacting Dirac electrons: The metal-insulator transition is triggered only by the vanishing of the quasiparticle weight, not by the Dirac Fermi velocity, which instead remains finite near the transition. This important feature cannot be captured by a simple mean-field or Gutzwiller-type approximate picture but is rather consistent with the low-energy behavior of the Gross-Neveu model.

  14. In-situ Manipulation and Imaging of Switchable Two-dimensional Electron Gas at Oxide Heterointerfaces

    Science.gov (United States)

    2016-11-30

    hierarchies on (001)- and (111)-oriented quantum well structures. Our results demonstrate the unprecedented capability of electron holographic...SrTiO3” Feng Bi, Mengchen Huang, Chung-Wung Bark, Sangwoo Ryu, Sanghan Lee, Chang-Beom Eom, Patrick Irvin and Jeremy Levy, J. Appl . Phys. 119

  15. Small amplitude two dimensional electrostatic excitations in a magnetized dusty plasma with q-distributed electrons

    Science.gov (United States)

    Khan, Shahab Ullah; Adnan, Muhammad; Qamar, Anisa; Mahmood, Shahzad

    2016-07-01

    The propagation of linear and nonlinear electrostatic waves is investigated in magnetized dusty plasma with stationary negatively or positively charged dust, cold mobile ions and non-extensive electrons. Two normal modes are predicted in the linear regime, whose characteristics are investigated parametrically, focusing on the effect of electrons non-extensivity, dust charge polarity, concentration of dust and magnetic field strength. Using the reductive perturbation technique, a Zakharov-Kuznetsov (ZK) type equation is derived which governs the dynamics of small-amplitude solitary waves in magnetized dusty plasma. The properties of the solitary wave structures are analyzed numerically with the system parameters i.e. electrons non-extensivity, concentration of dust, polarity of dust and magnetic field strength. Following Allen and Rowlands (J. Plasma Phys. 53:63, 1995), we have shown that the pulse soliton solution of the ZK equation is unstable, and have analytically traced the dependence of the instability growth rate on the nonextensive parameter q for electrons, dust charge polarity and magnetic field strength. The results should be useful for understanding the nonlinear propagation of DIA solitary waves in laboratory and space plasmas.

  16. ELECTRON ACCELERATIONS AT HIGH MACH NUMBER SHOCKS: TWO-DIMENSIONAL PARTICLE-IN-CELL SIMULATIONS IN VARIOUS PARAMETER REGIMES

    Energy Technology Data Exchange (ETDEWEB)

    Matsumoto, Yosuke [Department of Physics, Chiba University, Yayoi-cho 1-33, Inage-ku, Chiba 263-8522 (Japan); Amano, Takanobu; Hoshino, Masahiro, E-mail: ymatumot@astro.s.chiba-u.ac.jp [Department of Earth and Planetary Science, University of Tokyo, Hongo 1-33, Bunkyo-ku, Tokyo 113-0033 (Japan)

    2012-08-20

    Electron accelerations at high Mach number collisionless shocks are investigated by means of two-dimensional electromagnetic particle-in-cell simulations with various Alfven Mach numbers, ion-to-electron mass ratios, and the upstream electron {beta}{sub e} (the ratio of the thermal pressure to the magnetic pressure). We find electrons are effectively accelerated at a super-high Mach number shock (M{sub A} {approx} 30) with a mass ratio of M/m = 100 and {beta}{sub e} = 0.5. The electron shock surfing acceleration is an effective mechanism for accelerating the particles toward the relativistic regime even in two dimensions with a large mass ratio. Buneman instability excited at the leading edge of the foot in the super-high Mach number shock results in a coherent electrostatic potential structure. While multi-dimensionality allows the electrons to escape from the trapping region, they can interact with the strong electrostatic field several times. Simulation runs in various parameter regimes indicate that the electron shock surfing acceleration is an effective mechanism for producing relativistic particles in extremely high Mach number shocks in supernova remnants, provided that the upstream electron temperature is reasonably low.

  17. Focus: Two-dimensional electron-electron double resonance and molecular motions: The challenge of higher frequencies

    Energy Technology Data Exchange (ETDEWEB)

    Franck, John M.; Chandrasekaran, Siddarth; Dzikovski, Boris; Dunnam, Curt R.; Freed, Jack H., E-mail: jhf3@cornell.edu [Department of Chemistry and Chemical Biology and National Biomedical Center for Advanced ESR Technology, Cornell University, Ithaca, New York 14853 (United States)

    2015-06-07

    The development, applications, and current challenges of the pulsed ESR technique of two-dimensional Electron-Electron Double Resonance (2D ELDOR) are described. This is a three-pulse technique akin to 2D Exchange Nuclear Magnetic Resonance, but involving electron spins, usually in the form of spin-probes or spin-labels. As a result, it required the extension to much higher frequencies, i.e., microwaves, and much faster time scales, with π/2 pulses in the 2-3 ns range. It has proven very useful for studying molecular dynamics in complex fluids, and spectral results can be explained by fitting theoretical models (also described) that provide a detailed analysis of the molecular dynamics and structure. We discuss concepts that also appear in other forms of 2D spectroscopy but emphasize the unique advantages and difficulties that are intrinsic to ESR. Advantages include the ability to tune the resonance frequency, in order to probe different motional ranges, while challenges include the high ratio of the detection dead time vs. the relaxation times. We review several important 2D ELDOR studies of molecular dynamics. (1) The results from a spin probe dissolved in a liquid crystal are followed throughout the isotropic → nematic → liquid-like smectic → solid-like smectic → crystalline phases as the temperature is reduced and are interpreted in terms of the slowly relaxing local structure model. Here, the labeled molecule is undergoing overall motion in the macroscopically aligned sample, as well as responding to local site fluctuations. (2) Several examples involving model phospholipid membranes are provided, including the dynamic structural characterization of the boundary lipid that coats a transmembrane peptide dimer. Additionally, subtle differences can be elicited for the phospholipid membrane phases: liquid disordered, liquid ordered, and gel, and the subtle effects upon the membrane, of antigen cross-linking of receptors on the surface of plasma membrane

  18. Focus: Two-dimensional electron-electron double resonance and molecular motions: The challenge of higher frequencies

    International Nuclear Information System (INIS)

    Franck, John M.; Chandrasekaran, Siddarth; Dzikovski, Boris; Dunnam, Curt R.; Freed, Jack H.

    2015-01-01

    The development, applications, and current challenges of the pulsed ESR technique of two-dimensional Electron-Electron Double Resonance (2D ELDOR) are described. This is a three-pulse technique akin to 2D Exchange Nuclear Magnetic Resonance, but involving electron spins, usually in the form of spin-probes or spin-labels. As a result, it required the extension to much higher frequencies, i.e., microwaves, and much faster time scales, with π/2 pulses in the 2-3 ns range. It has proven very useful for studying molecular dynamics in complex fluids, and spectral results can be explained by fitting theoretical models (also described) that provide a detailed analysis of the molecular dynamics and structure. We discuss concepts that also appear in other forms of 2D spectroscopy but emphasize the unique advantages and difficulties that are intrinsic to ESR. Advantages include the ability to tune the resonance frequency, in order to probe different motional ranges, while challenges include the high ratio of the detection dead time vs. the relaxation times. We review several important 2D ELDOR studies of molecular dynamics. (1) The results from a spin probe dissolved in a liquid crystal are followed throughout the isotropic → nematic → liquid-like smectic → solid-like smectic → crystalline phases as the temperature is reduced and are interpreted in terms of the slowly relaxing local structure model. Here, the labeled molecule is undergoing overall motion in the macroscopically aligned sample, as well as responding to local site fluctuations. (2) Several examples involving model phospholipid membranes are provided, including the dynamic structural characterization of the boundary lipid that coats a transmembrane peptide dimer. Additionally, subtle differences can be elicited for the phospholipid membrane phases: liquid disordered, liquid ordered, and gel, and the subtle effects upon the membrane, of antigen cross-linking of receptors on the surface of plasma membrane

  19. Layer-dependent anisotropic electronic structure of freestanding quasi-two-dimensional Mo S 2

    KAUST Repository

    Hong, Jinhua; Li, Kun; Jin, Chuanhong; Zhang, Xixiang; Zhang, Ze; Yuan, Jun

    2016-01-01

    The anisotropy of the electronic transition is a well-known characteristic of low-dimensional transition-metal dichalcogenides, but their layer-thickness dependence has not been properly investigated experimentally until now. Yet, it not only determines the optical properties of these low-dimensional materials, but also holds the key in revealing the underlying character of the electronic states involved. Here we used both angle-resolved electron energy-loss spectroscopy and spectral analysis of angle-integrated spectra to study the evolution of the anisotropic electronic transition involving the low-energy valence electrons in the freestanding MoS2 layers with different thicknesses. We are able to demonstrate that the well-known direct gap at 1.8 eV is only excited by the in-plane polarized field while the out-of-plane polarized optical gap is 2.4 ± 0.2 eV in monolayer MoS2. This contrasts with the much smaller anisotropic response found for the indirect gap in the few-layer MoS2 systems. In addition, we determined that the joint density of states associated with the indirect gap transition in the multilayer systems and the corresponding indirect transition in the monolayer case has a characteristic three-dimensional-like character. We attribute this to the soft-edge behavior of the confining potential and it is an important factor when considering the dynamical screening of the electric field at the relevant excitation energies. Our result provides a logical explanation for the large sensitivity of the indirect transition to thickness variation compared with that for the direct transition, in terms of quantum confinement effect.

  20. Layer-dependent anisotropic electronic structure of freestanding quasi-two-dimensional Mo S 2

    KAUST Repository

    Hong, Jinhua

    2016-02-29

    The anisotropy of the electronic transition is a well-known characteristic of low-dimensional transition-metal dichalcogenides, but their layer-thickness dependence has not been properly investigated experimentally until now. Yet, it not only determines the optical properties of these low-dimensional materials, but also holds the key in revealing the underlying character of the electronic states involved. Here we used both angle-resolved electron energy-loss spectroscopy and spectral analysis of angle-integrated spectra to study the evolution of the anisotropic electronic transition involving the low-energy valence electrons in the freestanding MoS2 layers with different thicknesses. We are able to demonstrate that the well-known direct gap at 1.8 eV is only excited by the in-plane polarized field while the out-of-plane polarized optical gap is 2.4 ± 0.2 eV in monolayer MoS2. This contrasts with the much smaller anisotropic response found for the indirect gap in the few-layer MoS2 systems. In addition, we determined that the joint density of states associated with the indirect gap transition in the multilayer systems and the corresponding indirect transition in the monolayer case has a characteristic three-dimensional-like character. We attribute this to the soft-edge behavior of the confining potential and it is an important factor when considering the dynamical screening of the electric field at the relevant excitation energies. Our result provides a logical explanation for the large sensitivity of the indirect transition to thickness variation compared with that for the direct transition, in terms of quantum confinement effect.

  1. Effects of magnetic barriers on transport and magnetoresistance in a two-dimensional electronic device

    Energy Technology Data Exchange (ETDEWEB)

    He, H. L.; Zhang, X. W., E-mail: hedge80@sina.com.cn; Dai, B.; Ren, Y. [State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang 621010 (China); Wang, Z. P. [Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900 (China)

    2016-05-15

    We study theoretically the giant magnetoresistance (GMR) effect of 2-dimensional electron system (2DES) by the transfer matrix method. To produce the inhomogeneous magnetic field, two magnetic strips are pre-deposited on the surface of 2DES. In our work, we fix the magnetization M in one magnetic strip and adjust the tilting angle θ of magnetization in the other. The result shows that the electronic transmission and conductance vary significantly for different θ. The minimum conductance can be obtained at θ = π which corresponds to the magnetization anti-parallel alignment. The magnetoresistance ratio (MRR) calculation also indicates we would get the maximum in that case. Furthermore, we consider the magnetization M dependence of MRR in this work. When M increases, MRR peaks get higher and broader and more numbers of peaks can be observed. These results offer an alternative to get a tunable GMR device which can be controlled by adjusting the magnetization M and the magnetized angle θ.

  2. Electron energy loss spectroscopy of excitons in two-dimensional-semiconductors as a function of temperature

    KAUST Repository

    Tizei, Luiz H. G.; Lin, Yung-Chang; Lu, Ang-Yd; Li, Lain-Jong; Suenaga, Kazu

    2016-01-01

    We have explored the benefits of performing monochromated Electron Energy Loss Spectroscopy(EELS) in samples at cryogenic temperatures. As an example, we have observed the excitonic absorption peaks in single layer Transition Metal Dichalcogenides. These peaks appear separated by small energies due to spin orbit coupling. We have been able to distinguish the split for MoS2 below 300 K and for MoSe2 below 220 K. However, the distinction between peaks is only clear at 150 K. We have measured the change in absorption threshold between 150 K and 770 K for MoS2 and MoSe2. We discuss the effect of carbon and ice contamination in EELSspectra. The increased spectral resolution available made possible with modern monochromators in electron microscopes will require the development of stable sample holders which reaches temperatures far below that of liquid nitrogen.

  3. Electron energy loss spectroscopy of excitons in two-dimensional-semiconductors as a function of temperature

    KAUST Repository

    Tizei, Luiz H. G.

    2016-04-21

    We have explored the benefits of performing monochromated Electron Energy Loss Spectroscopy(EELS) in samples at cryogenic temperatures. As an example, we have observed the excitonic absorption peaks in single layer Transition Metal Dichalcogenides. These peaks appear separated by small energies due to spin orbit coupling. We have been able to distinguish the split for MoS2 below 300 K and for MoSe2 below 220 K. However, the distinction between peaks is only clear at 150 K. We have measured the change in absorption threshold between 150 K and 770 K for MoS2 and MoSe2. We discuss the effect of carbon and ice contamination in EELSspectra. The increased spectral resolution available made possible with modern monochromators in electron microscopes will require the development of stable sample holders which reaches temperatures far below that of liquid nitrogen.

  4. Two dimensional localization of electrons and positrons under high counting rate

    International Nuclear Information System (INIS)

    Barbosa, A.F.; Anjos, J.C.; Sanchez-Hernandez, A.; Pepe, I.M.; Barros, N.

    1997-12-01

    The construction of two wire chambers for the experiment E831 at Fermilab is reported. Each chamber includes three wire planes - one anode and two orthogonal cathodes - in which the wires operate as independent proportional counters. One of the chambers is rotated with respect to the other, so that four position coordinates may be encoded for a charged particle crossing both chambers. Spatial resolution is determined by the wire pitch: 1 mm for cathodes, 2 mm for anodes. 320 electronic channels are involved in the detection system readout. Global counting rates in excess to 10 7 events per second have been measured, while the average electron-positron beam intensity may be as high as 3 x 10 7 events per second. (author)

  5. Two-Dimensional Free Energy Surfaces for Electron Transfer Reactions in Solution

    Directory of Open Access Journals (Sweden)

    Shigeo Murata

    2008-01-01

    Full Text Available Change in intermolecular distance between electron donor (D and acceptor (A can induce intermolecular electron transfer (ET even in nonpolar solvent, where solvent orientational polarization is absent. This was shown by making simple calculations of the energies of the initial and final states of ET. In the case of polar solvent, the free energies are functions of both D-A distance and solvent orientational polarization. On the basis of 2-dimensional free energy surfaces, the relation of Marcus ET and exciplex formation is discussed. The transient effect in fluorescence quenching was measured for several D-A pairs in a nonpolar solvent. The results were analyzed by assuming a distance dependence of the ET rate that is consistent with the above model.

  6. Nonmonotonic magnetoresistance of a two-dimensional viscous electron-hole fluid in a confined geometry

    Science.gov (United States)

    Alekseev, P. S.; Dmitriev, A. P.; Gornyi, I. V.; Kachorovskii, V. Yu.; Narozhny, B. N.; Titov, M.

    2018-02-01

    Ultrapure conductors may exhibit hydrodynamic transport where the collective motion of charge carriers resembles the flow of a viscous fluid. In a confined geometry (e.g., in ultra-high-quality nanostructures), the electronic fluid assumes a Poiseuille-type flow. Applying an external magnetic field tends to diminish viscous effects leading to large negative magnetoresistance. In two-component systems near charge neutrality, the hydrodynamic flow of charge carriers is strongly affected by the mutual friction between the two constituents. At low fields, the magnetoresistance is negative, however, at high fields the interplay between electron-hole scattering, recombination, and viscosity results in a dramatic change of the flow profile: the magnetoresistance changes its sign and eventually becomes linear in very high fields. This nonmonotonic magnetoresistance can be used as a fingerprint to detect viscous flow in two-component conducting systems.

  7. Design of transparent conductors and periodic two-dimensional electron gases without doping

    Science.gov (United States)

    Zhang, Xiuwen; Zhang, Lijun; Zunger, Alex; Perkins, John; Materials by Design Team; John D. Perkins Collaboration

    The functionality of transparency plus conductivity plays an important role in renewable energy and information technologies, including applications such as solar cells, touch-screen sensors, and flat panel display. However, materials with such seemingly contraindicated properties are difficult to come by. The traditional strategy for designing bulk transparent conductors (TCs) starts from a wide-gap insulator and finds ways to make it conductive by extensive doping. We propose a different strategy for TC design--starting with a metallic conductor and designing transparency by control of intrinsic interband transitions and intraband plasmonic frequency. We identified specific design principles for prototypical intrinsic TC classes and searched computationally for materials that satisfy them. The electron gases in the 3D intrinsic TCs demonstrate intriguing properties, such as periodic 2D electron gas regions with very high carrier density. We will discuss a more extended search of these functionalities, in parallel with stability and growability calculations

  8. Deep learning the quantum phase transitions in random two-dimensional electron systems

    International Nuclear Information System (INIS)

    Ohtsuki, Tomoki; Ohtsuki, Tomi

    2016-01-01

    Random electron systems show rich phases such as Anderson insulator, diffusive metal, quantum Hall and quantum anomalous Hall insulators, Weyl semimetal, as well as strong/weak topological insulators. Eigenfunctions of each matter phase have specific features, but owing to the random nature of systems, determining the matter phase from eigenfunctions is difficult. Here, we propose the deep learning algorithm to capture the features of eigenfunctions. Localization-delocalization transition, as well as disordered Chern insulator-Anderson insulator transition, is discussed. (author)

  9. Realizing Large-Scale, Electronic-Grade Two-Dimensional Semiconductors.

    Science.gov (United States)

    Lin, Yu-Chuan; Jariwala, Bhakti; Bersch, Brian M; Xu, Ke; Nie, Yifan; Wang, Baoming; Eichfeld, Sarah M; Zhang, Xiaotian; Choudhury, Tanushree H; Pan, Yi; Addou, Rafik; Smyth, Christopher M; Li, Jun; Zhang, Kehao; Haque, M Aman; Fölsch, Stefan; Feenstra, Randall M; Wallace, Robert M; Cho, Kyeongjae; Fullerton-Shirey, Susan K; Redwing, Joan M; Robinson, Joshua A

    2018-02-27

    Atomically thin transition metal dichalcogenides (TMDs) are of interest for next-generation electronics and optoelectronics. Here, we demonstrate device-ready synthetic tungsten diselenide (WSe 2 ) via metal-organic chemical vapor deposition and provide key insights into the phenomena that control the properties of large-area, epitaxial TMDs. When epitaxy is achieved, the sapphire surface reconstructs, leading to strong 2D/3D (i.e., TMD/substrate) interactions that impact carrier transport. Furthermore, we demonstrate that substrate step edges are a major source of carrier doping and scattering. Even with 2D/3D coupling, transistors utilizing transfer-free epitaxial WSe 2 /sapphire exhibit ambipolar behavior with excellent on/off ratios (∼10 7 ), high current density (1-10 μA·μm -1 ), and good field-effect transistor mobility (∼30 cm 2 ·V -1 ·s -1 ) at room temperature. This work establishes that realization of electronic-grade epitaxial TMDs must consider the impact of the TMD precursors, substrate, and the 2D/3D interface as leading factors in electronic performance.

  10. Renormalization of Fermi Velocity in a Composite Two Dimensional Electron Gas

    Science.gov (United States)

    Weger, M.; Burlachkov, L.

    We calculate the self-energy Σ(k, ω) of an electron gas with a Coulomb interaction in a composite 2D system, consisting of metallic layers of thickness d ≳ a0, where a0 = ħ2ɛ1/me2 is the Bohr radius, separated by layers with a dielectric constant ɛ2 and a lattice constant c perpendicular to the planes. The behavior of the electron gas is determined by the dimensionless parameters kFa0 and kFc ɛ2/ɛ1. We find that when ɛ2/ɛ1 is large (≈5 or more), the velocity v(k) becomes strongly k-dependent near kF, and v(kF) is enhanced by a factor of 5-10. This behavior is similar to the one found by Lindhard in 1954 for an unscreened electron gas; however here we take screening into account. The peak in v(k) is very sharp (δk/kF is a few percent) and becomes sharper as ɛ2/ɛ1 increases. This velocity renormalization has dramatic effects on the transport properties; the conductivity at low T increases like the square of the velocity renormalization and the resistivity due to elastic scattering becomes temperature dependent, increasing approximately linearly with T. For scattering by phonons, ρ ∝ T2. Preliminary measurements suggest an increase in vk in YBCO very close to kF.

  11. Exchange Enhancement of the Electron-Phonon Interaction: The Case of Weakly Doped Two-Dimensional Multivalley Semiconductors

    Science.gov (United States)

    Pamuk, Betül; Zoccante, Paolo; Baima, Jacopo; Mauri, Francesco; Calandra, Matteo

    2018-04-01

    The effect of the exchange interaction on the vibrational properties and on the electron-phonon coupling were investigated in several recent works. In most of the cases, exchange tends to enhance the electron-phonon interaction, although the motivations for such behaviour are not completely understood. Here we consider the class of weakly doped two-dimensional multivalley semiconductors and we demonstrate that a more global picture emerges. In particular we show that in these systems, at low enough doping, even a moderate electron-electron interaction enhances the response to any perturbation inducing a valley polarization. If the valley polarization is due to the electron-phonon coupling, the electron-electron interaction results in an enhancement of the superconducting critical temperature. We demonstrate the applicability of the theory by performing random phase approximation and first principles calculations in transition metal chloronitrides. We find that exchange is responsible for the enhancement of the superconducting critical temperature in LixZrNCl and that much larger Tcs could be obtained in intercalated HfNCl if the synthesis of cleaner samples could remove the Anderson insulating state competing with superconductivity.

  12. The inversion layer of electric fields and electron phase-space-hole structure during two-dimensional collisionless magnetic reconnection

    International Nuclear Information System (INIS)

    Chen Lijen; Lefebvre, Bertrand; Torbert, Roy B.; Daughton, William S.

    2011-01-01

    Based on two-dimensional fully kinetic simulations that resolve the electron diffusion layer in undriven collisionless magnetic reconnection with zero guide field, this paper reports the existence and evolution of an inversion layer of bipolar electric fields, its corresponding phase-space structure (an electron-hole layer), and the implication to collisionless dissipation. The inversion electric field layer is embedded in the layer of bipolar Hall electric field and extends throughout the entire length of the electron diffusion layer. The electron phase-space hole structure spontaneously arises during the explosive growth phase when there exist significant inflows into the reconnection layer, and electrons perform meandering orbits across the layer while being cyclotron-turned toward the outflow directions. The cyclotron turning of meandering electrons by the magnetic field normal to the reconnection layer is shown to be a primary factor limiting the current density in the region where the reconnection electric field is balanced by the gradient (along the current sheet normal) of the off-diagonal electron pressure-tensor.

  13. High mobility two-dimensional electron gases in nitride heterostructures with high Al composition AlGaN alloy barriers

    International Nuclear Information System (INIS)

    Li Guowang; Cao Yu; Xing Huili Grace; Jena, Debdeep

    2010-01-01

    We report high-electron mobility nitride heterostructures with >70% Al composition AlGaN alloy barriers grown by molecular beam epitaxy. Direct growth of such AlGaN layers on GaN resulted in hexagonal trenches and a low mobility polarization-induced charge. By applying growth interruption at the heterojunction, the surface morphology improved dramatically and the room temperature two-dimensional electron gas (2DEG) mobility increased by an order of magnitude, exceeding 1300 cm 2 /V s. The 2DEG density was tunable at 0.4-3.7x10 13 /cm 2 by varying the total barrier thickness (t). Surface barrier heights of the heterostructures were extracted and exhibited dependence on t.

  14. Single-shot ultrabroadband two-dimensional electronic spectroscopy of the light-harvesting complex LH2.

    Science.gov (United States)

    Harel, Elad; Long, Phillip D; Engel, Gregory S

    2011-05-01

    Here we present two-dimensional (2D) electronic spectra of the light-harvesting complex LH2 from purple bacteria using coherent pulses with bandwidth of over 100 nm FWHM. This broadband excitation and detection has allowed the simultaneous capture of both the B800 and B850 bands using a single light source. We demonstrate that one laser pulse is sufficient to capture the entire 2D electronic spectrum with a high signal-to-noise ratio. At a waiting time of 800 fs, we observe population transfer from the B800 to B850 band as manifested by a prominent cross peak. These results will enable observation of the dynamics of biological systems across both ultrafast (1 ms) timescales simultaneously.

  15. Interaction of a two-dimensional electromagnetic breather with an electron inhomogeneity in an array of carbon nanotubes

    International Nuclear Information System (INIS)

    Zhukov, Alexander V.; Bouffanais, Roland; Fedorov, E. G.; Belonenko, Mikhail B.

    2014-01-01

    Propagation of ultrashort laser pulses through various nano-objects has recently became an attractive topic for both theoretical and experimental studies due to its promising perspectives in a variety of problems of modern nanoelectronics. Here, we study the propagation of extremely short two-dimensional bipolar electromagnetic pulses in a heterogeneous array of semiconductor carbon nanotubes. Heterogeneity is defined as a region of enhanced electron density. The electromagnetic field in an array of nanotubes is described by Maxwell's equations, reduced to a multidimensional wave equation. Our numerical analysis shows the possibility of stable propagation of an electromagnetic pulse in a heterogeneous array of nanotubes. Furthermore, we establish that, depending on its speed of propagation, the pulse can pass through the area of increased electron concentration or be reflected therefrom.

  16. Rashba and Dresselhaus spin-orbit interactions effects on electronic features of a two dimensional elliptic quantum dot

    Science.gov (United States)

    Mokhtari, P.; Rezaei, G.; Zamani, A.

    2017-06-01

    In this paper, electronic structure of a two dimensional elliptic quantum dot under the influence of external electric and magnetic fields are studied in the presence of Rashba and Dresselhaus spin-orbit interactions. This investigation is done computationally and to do this, at first, the effective Hamiltonian of the system by considering the spin-orbit coupling is demonstrated in the presence of applied electric and magnetic fields and afterwards the Schrödinger equation is solved using the finite difference approach. Utilizing finite element method, eigenvalues and eigenstates of the system are calculated and the effect of the external fields, the size of the dot as well as the strength of Rashba spin-orbit interaction are studied. Our results indicate that, Spin-orbit interactions, external fields and the dot size have a great influence on the electronic structure of the system.

  17. Tuning the two-dimensional electron liquid at oxide interfaces by buffer-layer-engineered redox reactions

    DEFF Research Database (Denmark)

    Chen, Yunzhong; Green, Robert J.; Sutarto, Ronny

    2017-01-01

    Polar discontinuities and redox reactions provide alternative paths to create two-dimensional electron liquids (2DELs) at oxide interfaces. Herein, we report high mobility 2DELs at interfaces involving SrTiO3 (STO) achieved using polar La7/8Sr1/8MnO3 (LSMO) buffer layers to manipulate both...... polarities and redox reactions from disordered overlayers grown at room temperature. Using resonant x-ray reflectometry experiments, we quantify redox reactions from oxide overlayers on STO as well as polarity induced electronic reconstruction at epitaxial LSMO/STO interfaces. The analysis reveals how...... these effects can be combined in a STO/LSMO/disordered film trilayer system to yield high mobility modulation doped 2DELs, where the buffer layer undergoes a partial transformation from perovskite to brownmillerite structure. This uncovered interplay between polar discontinuities and redox reactions via buffer...

  18. Insights into the Structural Changes Occurring upon Photoconversion in the Orange Carotenoid Protein from Broadband Two-Dimensional Electronic Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    De Re, Eleonora; Schlau-Cohen, Gabriela S.; Leverenz, Ryan L.; Huxter, Vanessa M.; Oliver, Thomas A. A.; Mathies, Richard A.; Fleming, Graham R.

    2014-05-22

    Carotenoids play an essential role in photoprotection, interacting with other pigments to safely dissipate excess absorbed energy as heat. In cyanobacteria, the short time scale photoprotective mechanisms involve the photoactive orange carotenoid protein (OCP), which binds a single carbonyl carotenoid. Blue-green light induces the photoswitching of OCP from its ground state form (OCPO) to a metastable photoproduct (OCPR). OCPR can bind to the phycobilisome antenna and induce fluorescence quenching. The photoswitching is accompanied by structural and functional changes at the level of the protein and of the bound carotenoid. In this study, we use broadband two-dimensional electronic spectroscopy to look at the differences in excited state dynamics of the carotenoid in the two forms of OCP. Our results provide insight into the origin of the pronounced vibrational lineshape and oscillatory dynamics observed in linear absorption and 2D electronic spectroscopy of OCPO and the large inhomogeneous broadening in OCPR, with consequences for the chemical function of the two forms.

  19. Surface passivation for tight-binding calculations of covalent solids

    International Nuclear Information System (INIS)

    Bernstein, N

    2007-01-01

    Simulation of a cluster representing a finite portion of a larger covalently bonded system requires the passivation of the cluster surface. We compute the effects of an explicit hybrid orbital passivation (EHOP) on the atomic structure in a model bulk, three-dimensional, narrow gap semiconductor, which is very different from the wide gap, quasi-one-dimensional organic molecules where most passivation schemes have been studied in detail. The EHOP approach is directly applicable to minimal atomic orbital basis methods such as tight-binding. Each broken bond is passivated by a hybrid created from an explicitly expressed linear combination of basis orbitals, chosen to represent the contribution of the missing neighbour, e.g. a sp 3 hybrid for a single bond. The method is tested by computing the forces on atoms near a point defect as a function of cluster geometry. We show that, compared to alternatives such as pseudo-hydrogen passivation, the force on an atom converges to the correct bulk limit more quickly as a function of cluster radius, and that the force is more stable with respect to perturbations in the position of the cluster centre. The EHOP method also obviates the need for parameterizing the interactions between the system atoms and the passivating atoms. The method is useful for cluster calculations of non-periodic defects in large systems and for hybrid schemes that simulate large systems by treating finite regions with a quantum-mechanical model, coupled to an interatomic potential description of the rest of the system

  20. Correlation effects in two-dimensional electron systems realized in quantum well structures and on the surface of liquid helium

    International Nuclear Information System (INIS)

    Vilk, Y.M.

    1992-01-01

    This thesis is concerned with theoretical studies of various manybody correlation effects in two-dimensional electron systems, with application to electrons in quantum well structures (QW) and electrons on the surface of liquid helium. The author investigates the influence of correlation effects on escape rates of electrons from the 2D electron liquid and crystal on the helium surface. Within the framework of a harmonic lattice model the effective potential for the escaping electron as a function of the electron density and the external pressing or pulling electric field is found. This approach takes into account the deformation effects in the electron system. It is shown that under realistic experimental conditions the correlation correction can completely dominate the physics of the escaping electrons. The calculated concentration dependence of the escape rate of surface electrons is in excellent agreement with experiments in both thermal-activated and tunneling regimes. The thesis describes studies of the optical luminescence spectra of two types of magnetoplasma realized in QW: a charged electron plasma and a neutral electron-hole plasma, in the context of a mean field approximation. It is shown that strong enhancements in oscillator strengths are associated with excitons between different Landau levels. The strongest effect is found near the chemical potential and is analogous to the x-ray singularities well known in metals. The theory also predicts the existence of plateaus in the concentration dependence of transition energies in the sufficiently strong magnetic field. These plateaus are associated with the change in the filling factor: at the strongest field, while the filling of the level is varied, the transition energy between Landau levels i e - i h (i e = i h = i) remains constant. With decreasing magnetic fields, the plateau disappears and the transition energy increases with the filling of the Landau level

  1. Semiconductor inversion contact - a new heterogeneous structure with two-dimensional zero-mass electron gas

    International Nuclear Information System (INIS)

    Volkov, B.A.; Pankratov, O.A.

    1986-01-01

    Semiconductor inversion junction, presenting the contact of materials in which energy levels corresponding to band edges are mutually inverted. At that, the symmetry of wave function of conductivity band in one material coincides with the symmetry of valence band of the other and vice versa. Specificity of the inversion contact is determined by the presence of electron states independent of the transition band type, which are similar to soliton ones in one-dimensional systems. In the region of the junction the states are characterized by linear massless spectrum nondegenerate in spin. Energy spectrum of the inversion junction for semiconductors of the Pb 1-x Sn y Te x type is considered

  2. Two dimensional electron gas confined over a spherical surface: Magnetic moment

    International Nuclear Information System (INIS)

    Hernando, A; Crespo, P; Garcia, M A

    2011-01-01

    Magnetism of capped nanoparticles, NPs, of non-magnetic substances as Au and ZnO is briefly reviewed. The source of the magnetization is discussed on the light of recent X-ray magnetic circular dichroism experiments. As magnetic dichroism analysis has pointed out impurity atoms bonded to the surface act as donor or acceptor of electrons that occupy the surface states. It is proposed that mesoscopic collective orbital magnetic moments induced at the surface states can account for the experimental magnetism characteristic of these nanoparticles. The total magnetic moment of the surface originated at the unfilled Fermi level can reach values as large as 10 2 or 10 3 Bohr magnetons.

  3. Calculation of elastic constants of BCC transition metals: tight-binding recursion method

    International Nuclear Information System (INIS)

    Masuda, K.; Hamada, N.; Terakura, K.

    1984-01-01

    The elastic constants of BCC transition metals (Fe, Nb, Mo and W) are calculated by using the tight-binding d band and the Born-Mayer repulsive potential. Introducing a small distortion characteristic to C 44 (or C') elastic deformation and calculating the energy change up to second order in the atomic displacement, the shear elastic constants C 44 and C' are determined. The elastic constants C 11 and C 12 are then calculated by using the relations B=1/3(C 11 + 2C 12 ) and C'=1/2(C 11 -C 12 ), where B is the bulk modulus. In general, the agreement between the present results and the experimental values is satisfactory. The characteristic elasticity behaviour, i.e. the strong Nsub(d) (number of d electrons) dependence of the observed anisotropy factor A=C 44 /C', will also be discussed. (author)

  4. A bias-tunable electron-spin filter based on a two-dimensional electron gas modulated by ferromagnetic-Schottky metal stripes

    Energy Technology Data Exchange (ETDEWEB)

    Lu Jianduo, E-mail: l_j316@163.co [Hubei Province Key Laboratory of Systems Science in Metallurgical Process, Wuhan University of Science and Technology, Wuhan 430081 (China); Li Yunbao; Yun Meijuan [Hubei Province Key Laboratory of Systems Science in Metallurgical Process, Wuhan University of Science and Technology, Wuhan 430081 (China); Zheng Wei [Key Laboratory of Dynamic Geodesy, Institute of Geodesy and Geophysics, Chinese Academy of Sciences, Wuhan 430077 (China)

    2011-03-28

    We investigate the effect of the bias in an electron-spin filter based on a two-dimensional electron gas modulated by ferromagnetic-Schottky metal stripes. The numerical results show that the electron transmission and the conductance as well as the spin polarization are strongly dependent on the bias applied to the device. - Research highlights: We propose a bias-tunable electron-spin filter. The transmission and the conductance depend on the bias and the electron energy. The spin polarization depends on the bias and the electron energy. The results are helpful for making new types of bias-tunable spin filters.

  5. Effects of magnetic barriers on transport and magnetoresistance in a two-dimensional electronic device

    Directory of Open Access Journals (Sweden)

    H. L. He

    2016-05-01

    Full Text Available We study theoretically the giant magnetoresistance (GMR effect of 2-dimensional electron system (2DES by the transfer matrix method. To produce the inhomogeneous magnetic field, two magnetic strips are pre-deposited on the surface of 2DES. In our work, we fix the magnetization M in one magnetic strip and adjust the tilting angle θ of magnetization in the other. The result shows that the electronic transmission and conductance vary significantly for different θ. The minimum conductance can be obtained at θ = π which corresponds to the magnetization anti-parallel alignment. The magnetoresistance ratio (MRR calculation also indicates we would get the maximum in that case. Furthermore, we consider the magnetization M dependence of MRR in this work. When M increases, MRR peaks get higher and broader and more numbers of peaks can be observed. These results offer an alternative to get a tunable GMR device which can be controlled by adjusting the magnetization M and the magnetized angle θ.

  6. Bias Dependent Spin Relaxation in a [110]-InAs/AlSb Two Dimensional Electron System

    Science.gov (United States)

    Hicks, J.; Holabird, K.

    2005-03-01

    Manipulation of electron spin is a critical component of many proposed semiconductor spintronic devices. One promising approach utilizes the Rashba effect by which an applied electric field can be used to reduce the spin lifetime or rotate spin orientation through spin-orbit interaction. The large spin-orbit interaction needed for this technique to be effective typically leads to fast spin relaxation through precessional decay, which may severely limit device architectures and functionalities. An exception arises in [110]-oriented heterostructures where the crystal magnetic field associated with bulk inversion asymmetry lies along the growth direction and in which case spins oriented along the growth direction do not precess. These considerations have led to a recent proposal of a spin-FET that incorporates a [110]-oriented, gate-controlled InAs quantum well channel [1]. We report measurements of the electron spin lifetime as a function of applied electric field in a [110]-InAs 2DES. Measurements made using an ultrafast, mid-IR pump-probe technique indicate that the spin lifetime can be reduced from its maximum to minimum value over a range of less than 0.2V per quantum well at room temperature. This work is supported by DARPA, NSERC and the NSF grant ECS - 0322021. [1] K. C. Hall, W. H. Lau, K. Gundogdu, M. E. Flatte, and T. F. Boggess, Appl. Phys. Lett. 83, 2937 (2003).

  7. Transferable tight-binding model for strained group IV and III-V materials and heterostructures

    Science.gov (United States)

    Tan, Yaohua; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy B.; Klimeck, Gerhard

    2016-07-01

    It is critical to capture the effect due to strain and material interface for device level transistor modeling. We introduce a transferable s p3d5s* tight-binding model with nearest-neighbor interactions for arbitrarily strained group IV and III-V materials. The tight-binding model is parametrized with respect to hybrid functional (HSE06) calculations for varieties of strained systems. The tight-binding calculations of ultrasmall superlattices formed by group IV and group III-V materials show good agreement with the corresponding HSE06 calculations. The application of the tight-binding model to superlattices demonstrates that the transferable tight-binding model with nearest-neighbor interactions can be obtained for group IV and III-V materials.

  8. Measuring and Tailoring the Structure of Two-Dimensional Materials by Transmission Electron Microscopy

    DEFF Research Database (Denmark)

    Thomsen, Joachim Dahl

    , roughness, and stress, contributes to charge carrier scattering and limits the carrier mobility. The current de-facto standard for making high quality graphene devices is by hexagonal boron nitride (hBN) encapsulation, which plays the role of a dielectric providing perfect protection from the environment...... to be those with larger silicon nitride membranes, and the failure mechanism was related to the stability of the membranes. Patterning graphene with low edge roughness is necessary to avoid charge carrier mobility degradation in graphene devices. Crystallographic etching of graphene by oxygen is a viable...... shaped holes. Furthermore, the etch rate was found to increase with pressure, electron beam current density, and temperature. The high resolution of the TEM also allowed to study the discrete nature of the etching process at low pressures, where the instantaneous etch rates can be described...

  9. Forward and inverse cascades in decaying two-dimensional electron magnetohydrodynamic turbulence

    International Nuclear Information System (INIS)

    Wareing, C. J.; Hollerbach, R.

    2009-01-01

    Electron magnetohydrodynamic (EMHD) turbulence in two dimensions is studied via high-resolution numerical simulations with a normal diffusivity. The resulting energy spectra asymptotically approach a k -5/2 law with increasing R B , the ratio of the nonlinear to linear time scales in the governing equation. No evidence is found of a dissipative cutoff, consistent with nonlocal spectral energy transfer. Dissipative cutoffs found in previous studies are explained as artificial effects of hyperdiffusivity. Relatively stationary structures are found to develop in time, rather than the variability found in ordinary or MHD turbulence. Further, EMHD turbulence displays scale-dependent anisotropy with reduced energy transfer in the direction parallel to the uniform background field, consistent with previous studies. Finally, the governing equation is found to yield an inverse cascade, at least partially transferring magnetic energy from small to large scales.

  10. Charging dynamics and strong localization of a two-dimensional electron cloud

    International Nuclear Information System (INIS)

    Dianoux, R; Smilde, H J H; Marchi, F; Buffet, N; Mur, P; Comin, F; Chevrier, J

    2007-01-01

    The dynamics of charge injection in silicon nanocrystals embedded in a silicon dioxide matrix is studied using electrostatic force microscopy. We show that the presence of silicon nanocrystals with a density of 10 11 cm -2 is essential for strong localization of charges, and results in exceptional charge retention properties compared to nanocrystal-free SiO 2 samples. In both systems, a logarithmic dependence of the diameter of the charged area on the injection time is experimentally observed on a timescale between 0.1 and 10 s (voltage≤10 V). A field-emission injection, limited by Coulomb blockade and a lateral charge spreading due to a repulsive radial electric field are used to model the sample charging. Once the tip is retracted, the electron cloud is strongly confined in the nanocrystals and remains static

  11. Two dimensional electron gas confined over a spherical surface: Magnetic moment

    Energy Technology Data Exchange (ETDEWEB)

    Hernando, A; Crespo, P [Instituto de Magnetismo Aplicado, UCM-CSIC-ADIF, Las Rozas. P. O. Box 155, Madrid 28230 (Spain) and Dpto. Fisica de Materiales, Universidad Complutense (Spain); Garcia, M A, E-mail: antonio.hernando@adif.es [Instituto de Ceramica y Vidrio, CSIC c/Kelsen, 5 Madrid 28049 (Spain)

    2011-04-01

    Magnetism of capped nanoparticles, NPs, of non-magnetic substances as Au and ZnO is briefly reviewed. The source of the magnetization is discussed on the light of recent X-ray magnetic circular dichroism experiments. As magnetic dichroism analysis has pointed out impurity atoms bonded to the surface act as donor or acceptor of electrons that occupy the surface states. It is proposed that mesoscopic collective orbital magnetic moments induced at the surface states can account for the experimental magnetism characteristic of these nanoparticles. The total magnetic moment of the surface originated at the unfilled Fermi level can reach values as large as 10{sup 2} or 10{sup 3} Bohr magnetons.

  12. Development of tight-binding based GW algorithm and its computational implementation for graphene

    Energy Technology Data Exchange (ETDEWEB)

    Majidi, Muhammad Aziz [Departemen Fisika, FMIPA, Universitas Indonesia, Kampus UI Depok (Indonesia); NUSNNI-NanoCore, Department of Physics, National University of Singapore (NUS), Singapore 117576 (Singapore); Singapore Synchrotron Light Source (SSLS), National University of Singapore (NUS), 5 Research Link, Singapore 117603 (Singapore); Naradipa, Muhammad Avicenna, E-mail: muhammad.avicenna11@ui.ac.id; Phan, Wileam Yonatan; Syahroni, Ahmad [Departemen Fisika, FMIPA, Universitas Indonesia, Kampus UI Depok (Indonesia); Rusydi, Andrivo [NUSNNI-NanoCore, Department of Physics, National University of Singapore (NUS), Singapore 117576 (Singapore); Singapore Synchrotron Light Source (SSLS), National University of Singapore (NUS), 5 Research Link, Singapore 117603 (Singapore)

    2016-04-19

    Graphene has been a hot subject of research in the last decade as it holds a promise for various applications. One interesting issue is whether or not graphene should be classified into a strongly or weakly correlated system, as the optical properties may change upon several factors, such as the substrate, voltage bias, adatoms, etc. As the Coulomb repulsive interactions among electrons can generate the correlation effects that may modify the single-particle spectra (density of states) and the two-particle spectra (optical conductivity) of graphene, we aim to explore such interactions in this study. The understanding of such correlation effects is important because eventually they play an important role in inducing the effective attractive interactions between electrons and holes that bind them into excitons. We do this study theoretically by developing a GW method implemented on the basis of the tight-binding (TB) model Hamiltonian. Unlike the well-known GW method developed within density functional theory (DFT) framework, our TB-based GW implementation may serve as an alternative technique suitable for systems which Hamiltonian is to be constructed through a tight-binding based or similar models. This study includes theoretical formulation of the Green’s function G, the renormalized interaction function W from random phase approximation (RPA), and the corresponding self energy derived from Feynman diagrams, as well as the development of the algorithm to compute those quantities. As an evaluation of the method, we perform calculations of the density of states and the optical conductivity of graphene, and analyze the results.

  13. Development of tight-binding based GW algorithm and its computational implementation for graphene

    International Nuclear Information System (INIS)

    Majidi, Muhammad Aziz; Naradipa, Muhammad Avicenna; Phan, Wileam Yonatan; Syahroni, Ahmad; Rusydi, Andrivo

    2016-01-01

    Graphene has been a hot subject of research in the last decade as it holds a promise for various applications. One interesting issue is whether or not graphene should be classified into a strongly or weakly correlated system, as the optical properties may change upon several factors, such as the substrate, voltage bias, adatoms, etc. As the Coulomb repulsive interactions among electrons can generate the correlation effects that may modify the single-particle spectra (density of states) and the two-particle spectra (optical conductivity) of graphene, we aim to explore such interactions in this study. The understanding of such correlation effects is important because eventually they play an important role in inducing the effective attractive interactions between electrons and holes that bind them into excitons. We do this study theoretically by developing a GW method implemented on the basis of the tight-binding (TB) model Hamiltonian. Unlike the well-known GW method developed within density functional theory (DFT) framework, our TB-based GW implementation may serve as an alternative technique suitable for systems which Hamiltonian is to be constructed through a tight-binding based or similar models. This study includes theoretical formulation of the Green’s function G, the renormalized interaction function W from random phase approximation (RPA), and the corresponding self energy derived from Feynman diagrams, as well as the development of the algorithm to compute those quantities. As an evaluation of the method, we perform calculations of the density of states and the optical conductivity of graphene, and analyze the results.

  14. Surface engineered two-dimensional and quasi-one-dimensional nanomaterials for electronic and optoelectronic devices

    Science.gov (United States)

    Du, Xiang

    As the sizes of individual components in electronic and optoelectronic devices approach nano scale, the performance of the devices is often determined by surface properties due to their large surface-to-volume ratio. Surface phenomena have become one of the cornerstones in nanoelectronic industry. For this reason, research on the surface functionalization has been tremendous amount of growth over the past decades, and promises to be an increasingly important field in the future. Surface functionalization, as an effective technique to modify the surface properties of a material through a physical or chemical approach, exhibits great potential to solve the problems and challenges, and modulate the performance of nanomaterials based functional devices. Surface functionalization drives the developments and applications of modern electronic and optoelectronic devices fabricated by nanomaterials. In this thesis, I demonstrate two surface functionalization approaches, namely, surface transfer doping and H2 annealing, to effectively solve the problems and significantly enhance the performance of 2D (single structure black phosphorus (BP) and heterostructure graphene/Si Schottky junction), and quasi-1D (molybdenum trioxide (MoO 3) nanobelt) nanomaterials based functional devices, respectively. In situ photoelectron spectroscopy (PES) measurements were also carried out to explore the interfacial charge transfer occurring at the interface between the nanostructures and doping layers, and the gap states in MoO 3 thin films, which provides the underlying mechanism to understand and support our device measurement results. In the first part of this thesis, I will discuss the first surface functionalization approach, namely, surface transfer doping, to effectively modulate the ambipolar characteristics of 2D few-layer BP flakes based FETs. The ambipolar characteristics of BP transistors were effectively modulated through in situ surface functionalization with cesium carbonate (Cs2

  15. Spin currents in a normal two-dimensional electron gas in contact with a spin-orbit interaction region

    International Nuclear Information System (INIS)

    Sukhanov, Aleksei A; Sablikov, Vladimir A; Tkach, Yurii Ya

    2009-01-01

    Spin effects in a normal two-dimensional (2D) electron gas in lateral contact with a 2D region with spin-orbit interaction are studied. The peculiarity of this system is the presence of spin-dependent scattering of electrons from the interface. This results in an equilibrium edge spin current and nontrivial spin responses to a particle current. We investigate the spatial distribution of the spin currents and spin density under non-equilibrium conditions caused by a ballistic electron current flowing normal or parallel to the interface. The parallel electron current is found to generate a spin density near the interface and to change the edge spin current. The perpendicular electron current changes the edge spin current proportionally to the electron current and produces a bulk spin current penetrating deep into the normal region. This spin current has two components, one of which is directed normal to the interface and polarized parallel to it, and the second is parallel to the interface and is polarized in the plane perpendicular to the contact line. Both spin currents have a high degree of polarization (∼40-60%).

  16. Tuning the conductivity threshold and carrier density of two-dimensional electron gas at oxide interfaces through interface engineering

    Directory of Open Access Journals (Sweden)

    H. J. Harsan Ma

    2015-08-01

    Full Text Available The two-dimensional electron gas (2DEG formed at the perovskite oxides heterostructures is of great interest because of its potential applications in oxides electronics and nanoscale multifunctional devices. A canonical example is the 2DEG at the interface between a polar oxide LaAlO3 (LAO and non-polar SrTiO3 (STO. Here, the LAO polar oxide can be regarded as the modulating or doping layer and is expected to define the electronic properties of 2DEG at the LAO/STO interface. However, to practically implement the 2DEG in electronics and device design, desired properties such as tunable 2D carrier density are necessary. Here, we report the tuning of conductivity threshold, carrier density and electronic properties of 2DEG in LAO/STO heterostructures by insertion of a La0.5Sr0.5TiO3 (LSTO layer of varying thicknesses, and thus modulating the amount of polarization of the oxide over layers. Our experimental result shows an enhancement of carrier density up to a value of about five times higher than that observed at the LAO/STO interface. A complete thickness dependent metal-insulator phase diagram is obtained by varying the thickness of LAO and LSTO providing an estimate for the critical thickness needed for the metallic phase. The observations are discussed in terms of electronic reconstruction induced by polar oxides.

  17. Improved non-local electron thermal transport model for two-dimensional radiation hydrodynamics simulations

    International Nuclear Information System (INIS)

    Cao, Duc; Moses, Gregory; Delettrez, Jacques

    2015-01-01

    An implicit, non-local thermal conduction algorithm based on the algorithm developed by Schurtz, Nicolai, and Busquet (SNB) [Schurtz et al., Phys. Plasmas 7, 4238 (2000)] for non-local electron transport is presented and has been implemented in the radiation-hydrodynamics code DRACO. To study the model's effect on DRACO's predictive capability, simulations of shot 60 303 from OMEGA are completed using the iSNB model, and the computed shock speed vs. time is compared to experiment. Temperature outputs from the iSNB model are compared with the non-local transport model of Goncharov et al. [Phys. Plasmas 13, 012702 (2006)]. Effects on adiabat are also examined in a polar drive surrogate simulation. Results show that the iSNB model is not only capable of flux-limitation but also preheat prediction while remaining numerically robust and sacrificing little computational speed. Additionally, the results provide strong incentive to further modify key parameters within the SNB theory, namely, the newly introduced non-local mean free path. This research was supported by the Laboratory for Laser Energetics of the University of Rochester

  18. Improved non-local electron thermal transport model for two-dimensional radiation hydrodynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Cao, Duc; Moses, Gregory [University of Wisconsin—Madison, 1500 Engineering Drive, Madison, Wisconsin 53706 (United States); Delettrez, Jacques [Laboratory for Laser Energetics of the University of Rochester, 250 East River Road, Rochester, New York 14623 (United States)

    2015-08-15

    An implicit, non-local thermal conduction algorithm based on the algorithm developed by Schurtz, Nicolai, and Busquet (SNB) [Schurtz et al., Phys. Plasmas 7, 4238 (2000)] for non-local electron transport is presented and has been implemented in the radiation-hydrodynamics code DRACO. To study the model's effect on DRACO's predictive capability, simulations of shot 60 303 from OMEGA are completed using the iSNB model, and the computed shock speed vs. time is compared to experiment. Temperature outputs from the iSNB model are compared with the non-local transport model of Goncharov et al. [Phys. Plasmas 13, 012702 (2006)]. Effects on adiabat are also examined in a polar drive surrogate simulation. Results show that the iSNB model is not only capable of flux-limitation but also preheat prediction while remaining numerically robust and sacrificing little computational speed. Additionally, the results provide strong incentive to further modify key parameters within the SNB theory, namely, the newly introduced non-local mean free path. This research was supported by the Laboratory for Laser Energetics of the University of Rochester.

  19. Final Report - Composite Fermion Approach to Strongly Interacting Quasi Two Dimensional Electron Gas Systems

    Energy Technology Data Exchange (ETDEWEB)

    Quinn, John

    2009-11-30

    Work related to this project introduced the idea of an effective monopole strength Q* that acted as the effective angular momentum of the lowest shell of composite Fermions (CF). This allowed us to predict the angular momentum of the lowest band of energy states for any value of the applied magnetic field simply by determining N{sub QP} the number of quasielectrons (QE) or quasiholes (QH) in a partially filled CF shell and adding angular momenta of the N{sub QP} Fermions excitations. The approach reported treated the filled CF level as a vacuum state which could support QE and QH excitations. Numerical diagonalization of small systems allowed us to determine the angular momenta, the energy, and the pair interaction energies of these elementary excitations. The spectra of low energy states could then be evaluated in a Fermi liquid-like picture, treating the much smaller number of quasiparticles and their interactions instead of the larger system of N electrons with Coulomb interactions.

  20. Phosphorene oxide: stability and electronic properties of a novel two-dimensional material.

    Science.gov (United States)

    Wang, Gaoxue; Pandey, Ravindra; Karna, Shashi P

    2015-01-14

    Phosphorene, the monolayer form of (black) phosphorus, was recently exfoliated from its bulk counterpart. Phosphorene oxide, by analogy to graphene oxide, is expected to have novel chemical and electronic properties, and may provide an alternative route to the synthesis of phosphorene. In this research, the physical and chemical properties of phosphorene oxide including its formation by oxygen adsorption on the bare phosphorene was investigated. Analysis of the phonon dispersion curves finds stoichiometric and non-stoichiometric oxide configurations to be stable at ambient conditions, thus suggesting that the oxygen adsorption may not degrade the phosphorene. The nature of the band gap of the oxides depends on the degree of functionalization of phosphorene; an indirect gap is predicted for the non-stoichiometric configurations, whereas a direct gap is predicted for the stoichiometric oxide. Application of mechanical strain or an external electric field leads to tunability of the band gap of the phosphorene oxide. In contrast to the case of the bare phosphorene, dependence of the diode-like asymmetric current-voltage response on the degree of stoichiometry is predicted for the phosphorene oxide.

  1. Improved non-local electron thermal transport model for two-dimensional radiation hydrodynamics simulations

    Science.gov (United States)

    Cao, Duc; Moses, Gregory; Delettrez, Jacques

    2015-08-01

    An implicit, non-local thermal conduction algorithm based on the algorithm developed by Schurtz, Nicolai, and Busquet (SNB) [Schurtz et al., Phys. Plasmas 7, 4238 (2000)] for non-local electron transport is presented and has been implemented in the radiation-hydrodynamics code DRACO. To study the model's effect on DRACO's predictive capability, simulations of shot 60 303 from OMEGA are completed using the iSNB model, and the computed shock speed vs. time is compared to experiment. Temperature outputs from the iSNB model are compared with the non-local transport model of Goncharov et al. [Phys. Plasmas 13, 012702 (2006)]. Effects on adiabat are also examined in a polar drive surrogate simulation. Results show that the iSNB model is not only capable of flux-limitation but also preheat prediction while remaining numerically robust and sacrificing little computational speed. Additionally, the results provide strong incentive to further modify key parameters within the SNB theory, namely, the newly introduced non-local mean free path. This research was supported by the Laboratory for Laser Energetics of the University of Rochester.

  2. A theoretical study on the performances of thermoelectric heat engine and refrigerator with two-dimensional electron reservoirs

    International Nuclear Information System (INIS)

    Luo, Xiaoguang; Long, Kailin; Wang, Jun; Qiu, Teng; He, Jizhou; Liu, Nian

    2014-01-01

    Theoretical thermoelectric nanophysics models of low-dimensional electronic heat engine and refrigerator devices, comprising two-dimensional hot and cold reservoirs and an interconnecting filtered electron transport mechanism have been established. The models were used to numerically simulate and evaluate the thermoelectric performance and energy conversion efficiencies of these low-dimensional devices, based on three different types of electron transport momentum-dependent filters, referred to herein as k x , k y , and k r filters. Assuming the Fermi-Dirac distribution of electrons, expressions for key thermoelectric performance parameters were derived for the resonant transport processes, in which the transmission of electrons has been approximated as a Lorentzian resonance function. Optimizations were carried out and the corresponding optimized design parameters have been determined, including but not limited to the universal theoretical upper bound of the efficiency at maximum power for heat engines, and the maximum coefficient of performance for refrigerators. From the results, it was determined that k r filter delivers the best thermoelectric performance, followed by the k x filter, and then the k y filter. For refrigerators with any one of three filters, an optimum range for the full width at half maximum of the transport resonance was found to be B T.

  3. Anisotropic Friedel oscillations in a two-dimensional electron gas with a Rashba-Dresselhaus spin-orbit interaction

    Science.gov (United States)

    Kozlov, I. V.; Kolesnichenko, Yu. A.

    2017-07-01

    We present a theoretical study of the spatial distribution of the local density of states (LDOS) and the local magnetization density (LMD) in the vicinity of a magnetic point-defect in a degenerate two-dimensional electron gas with a mixed Rashba-Dresselhaus spin-orbit coupling interaction (SOI). The dependence of the Friedel oscillations, which arise under these conditions, on the ratio of the SOI constants is investigated. We obtain asymptotic expressions for the oscillatory parts of the LDOS and the LMD, that are accurate for large distances from the defect. It is shown, that the Friedel oscillations are significantly anisotropic and contain several harmonics for certain ratios of the SOI constants. Period of the oscillations for directions along the symmetry axes of the Fermi contours are determined. Finally, we introduce a method for determining the values of the two SOI constants by measuring the period of the Friedel oscillations of the LDOS and the LMD for different harmonics.

  4. Current-induced spin polarization in a spin-polarized two-dimensional electron gas with spin-orbit coupling

    International Nuclear Information System (INIS)

    Wang, C.M.; Pang, M.Q.; Liu, S.Y.; Lei, X.L.

    2010-01-01

    The current-induced spin polarization (CISP) is investigated in a combined Rashba-Dresselhaus spin-orbit-coupled two-dimensional electron gas, subjected to a homogeneous out-of-plane magnetization. It is found that, in addition to the usual collision-related in-plane parts of CISP, there are two impurity-density-free contributions, arising from intrinsic and disorder-mediated mechanisms. The intrinsic parts of spin polarization are related to the Berry curvature, analogous with the anomalous and spin Hall effects. For short-range collision, the disorder-mediated spin polarizations completely cancel the intrinsic ones and the total in-plane components of CISP equal those for systems without magnetization. However, for remote disorders, this cancellation does not occur and the total in-plane components of CISP strongly depend on the spin-orbit interaction coefficients and magnetization for both pure Rashba and combined Rashba-Dresselhaus models.

  5. Absence of effects of an in-plane magnetic field in a quasi-two-dimensional electron system

    Science.gov (United States)

    Brandt, F. T.; Sánchez-Monroy, J. A.

    2018-03-01

    The dynamics of a quasi-two-dimensional electron system (q2DES) in the presence of a tilted magnetic field is reconsidered employing the thin-layer method. We derive the effective equations for relativistic and nonrelativistic q2DESs. Through a perturbative expansion, we show that while the magnetic length is much greater than the confinement width, the in-plane magnetic field only affects the particle dynamics through the spin. Therefore, effects due to an in-plane magnetic vector potential reported previously in the literature for 2D quantum rings, 2D quantum dots and graphene are fictitious. In particular, the so-called pseudo chiral magnetic effect recently proposed in graphene is not realistic.

  6. Spin-Dependent Scattering Effects and Dimensional Crossover in a Quasi-Two-Dimensional Disordered Electron System

    Institute of Scientific and Technical Information of China (English)

    YANG YongHong; WANG YongGang; LIU Mei; WANG Jin

    2002-01-01

    Two kinds of spin-depcndcnt scattering effects (magnetic-iinpurity and spin-orbit scatterings) axe investi-gated theoretically in a quasi-two-dimensional (quasi-2D) disordered electron system. By making use of the diagrammatictechniques in perturbation theory, we have calculated the dc conductivity and magnetoresistance due to weak-localizationeffects, the analytical expressions of them are obtained as functions of the interlayer hopping energy and the charac-teristic times: elastic, inelastic, magnetic and spin-orbit scattering times. The relevant dimensional crossover behaviorfrom 3D to 2D with decreasing the interlayer coupling is discussed, and the condition for the crossover is shown to bedependent on the aforementioned scattering times. At low temperature there exists a spin-dcpendent-scattering-induccddimensional crossover in this system.

  7. Relativistic effects in the energy loss of a fast charged particle moving parallel to a two-dimensional electron gas

    Science.gov (United States)

    Mišković, Zoran L.; Akbari, Kamran; Segui, Silvina; Gervasoni, Juana L.; Arista, Néstor R.

    2018-05-01

    We present a fully relativistic formulation for the energy loss rate of a charged particle moving parallel to a sheet containing two-dimensional electron gas, allowing that its in-plane polarization may be described by different longitudinal and transverse conductivities. We apply our formulation to the case of a doped graphene layer in the terahertz range of frequencies, where excitation of the Dirac plasmon polariton (DPP) in graphene plays a major role. By using the Drude model with zero damping we evaluate the energy loss rate due to excitation of the DPP, and show that the retardation effects are important when the incident particle speed and its distance from graphene both increase. Interestingly, the retarded energy loss rate obtained in this manner may be both larger and smaller than its non-retarded counterpart for different combinations of the particle speed and distance.

  8. Control of two-dimensional electronic states at anatase Ti O2(001 ) surface by K adsorption

    Science.gov (United States)

    Yukawa, R.; Minohara, M.; Shiga, D.; Kitamura, M.; Mitsuhashi, T.; Kobayashi, M.; Horiba, K.; Kumigashira, H.

    2018-04-01

    The nature of the intriguing metallic electronic structures appearing at the surface of anatase titanium dioxide (a-Ti O2 ) remains to be elucidated, mainly owing to the difficulty of controlling the depth distribution of the oxygen vacancies generated by photoirradiation. In this study, K atoms were adsorbed onto the (001) surface of a-Ti O2 to dope electrons into the a-Ti O2 and to confine the electrons in the surface region. The success of the electron doping and its controllability were confirmed by performing in situ angle-resolved photoemission spectroscopy as well as core-level measurements. Clear subband structures were observed in the surface metallic states, indicating the creation of quasi-two-dimensional electron liquid (q2DEL) states in a controllable fashion. With increasing electron doping (K adsorption), the q2DEL states exhibited crossover from polaronic liquid states with multiple phonon-loss structures originating from the long-range Fröhlich interaction to "weakly correlated metallic" states. In the q2DEL states in the weakly correlated metallic region, a kink due to short-range electron-phonon coupling was clearly observed at about 80 ±10 meV . The characteristic energy is smaller than that previously observed for the metallic states of a-Ti O2 with three-dimensional nature (˜110 meV ) . These results suggest that the dominant electron-phonon coupling is modulated by anisotropic carrier screening in the q2DEL states.

  9. Oscillation mode transformation of edge magnetoplasmons in two-dimensional electron system on liquid-helium surface

    International Nuclear Information System (INIS)

    Yamanaka, Shuji; Yayama, Hideki; Arai, Toshikazau; Anju Sawada, Anju; Fukuda, Akira

    2013-01-01

    We measured the resonance spectra of edge magnetoplasmon (EMP) oscillations in a two-dimensional (2D) electron system located on a liquid-helium surface below 1.1 K. Systematic measurements of the resonance frequency and the damping rate as a function of the lateral confinement electric field strength shows clear evidence of the oscillation mode transformation. A pronounced change corresponding to the mode transformation was observed in the damping rate. When 2D electrons are confined in a strong lateral electric field, the damping is weak. As the lateral confinement electric field is reduced below a certain threshold value, an abrupt enhancement of the damping rate is observed. We hypothesize that the weak damping mode in the strong lateral confinement electric field is the compressive density oscillation of the electrons near the edge (conventional EMP) and the strong damping mode in the weak confinement field is the coupled mode of conventional EMP and the boundary displacement wave (BDW). The observation of the strong damping in the BDW-EMP coupled mode is a manifestation of the nearly incompressible feature of strongly interacting classical electrons, which agrees with earlier theoretical predictions.

  10. Tight-Binding simulations of InAs/GaAs quantum dots; Tight-Binding Simulationen von InAs/GaAs Quantenpunkten

    Energy Technology Data Exchange (ETDEWEB)

    Kleinsorge, Alexander

    2008-06-23

    For several years, the technological potential of self-organized grown quantum dots (QD) has been known. Their usage as an effective light source or memory requires the precise prediction of their electronic properties. Hence, this report will study InAs quantum dots at GaAs substrate. After relaxing the atomic positions with a many body potential of Abell-Tersoff type, I calculated the electronic structure using the Tight-Binding method which is reasonable for large systems. During the investigation of wavefunctions depend on the shape, size and temperature, the impact of strain showed up as the main reason for the p-splitting. Typically flat QDs (relative to lateral dimensions) are grown, therefore the energy of bound states depends mostly on their height. The crystal's orientation had a strong impact on the wavefunctions. Moreover, the understanding of STS experiments, which inspected the connection between shape and wavefunction, is better now. Because of the possible simultaneous occupation of semiconductor quantum dots with an electron and a hole, there is a dipole moment of the exciton (due to their different behaviour inside the QD). This is a further experimental access to inner details of the QD. I ascertained the interplay of composition profile and dipole moment. The force caused by additional potentials (piezoelectricity, outer homogeneous and inhomogeneous electrical fields) was also an subject of my inquiries. To conclude, I executed kMC simulations, to better apprehend the annealing experiments. I was able to explain the narrowing of the PL peak width better. Furthermore I showed a ramification of the strain field to the diffusion development (and the following electronic properties). (orig.)

  11. Quantum-size effects in the energy loss of charged particles interacting with a confined two-dimensional electron gas

    International Nuclear Information System (INIS)

    Borisov, A. G.; Juaristi, J. I.; Muino, R. Diez; Sanchez-Portal, D.; Echenique, P. M.

    2006-01-01

    Time-dependent density-functional theory is used to calculate quantum-size effects in the energy loss of antiprotons interacting with a confined two-dimensional electron gas. The antiprotons follow a trajectory normal to jellium circular clusters of variable size, crossing every cluster at its geometrical center. Analysis of the characteristic time scales that define the process is made. For high-enough velocities, the interaction time between the projectile and the target electrons is shorter than the time needed for the density excitation to travel along the cluster. The finite-size object then behaves as an infinite system, and no quantum-size effects appear in the energy loss. For small velocities, the discretization of levels in the cluster plays a role and the energy loss does depend on the system size. A comparison to results obtained using linear theory of screening is made, and the relative contributions of electron-hole pair and plasmon excitations to the total energy loss are analyzed. This comparison also allows us to show the importance of a nonlinear treatment of the screening in the interaction process

  12. Two Dimensional Effective Electron Mass at the Fermi Level in Quantum Wells of III-V, Ternary and Quaternary Semiconductors.

    Science.gov (United States)

    Chakrabarti, S; Chatterjee, B; Debbarma, S; Ghatak, K P

    2015-09-01

    In this paper we study the influence of strong electric field on the two dimensional (2D)effective electron mass (EEM) at the Fermi level in quantum wells of III-V, ternary and quaternary semiconductors within the framework of k x p formalism by formulating a new 2D electron energy spectrum. It appears taking quantum wells of InSb, InAs, Hg(1-x)Cd(x)Te and In(1-x)Ga(x)As(1-y)P(y) lattice matched to InP as examples that the EEM increases with decreasing film thickness, increasing electric field and increases with increasing surface electron concentration exhibiting spikey oscillations because of the crossing over of the Fermi level by the quantized level in quantum wells and the quantized oscillation occurs when the Fermi energy touches the sub-band energy. The electric field makes the mass quantum number dependent and the oscillatory mass introduces quantum number dependent mass anisotropy in addition to energy. The EEM increases with decreasing alloy composition where the variations are totally band structure dependent. Under certain limiting conditions all the results for all the cases get simplified into the well-known parabolic energy bands and thus confirming the compatibility test. The content of this paper finds three applications in the fields of nano-science and technology.

  13. The tight binding model study of the role of anisotropic AFM spin ordering in the charge ordered CMR manganites

    Science.gov (United States)

    Kar, J. K.; Panda, Saswati; Rout, G. C.

    2017-05-01

    We propose here a tight binding model study of the interplay between charge and spin orderings in the CMR manganites taking anisotropic effect due to electron hoppings and spin exchanges. The Hamiltonian consists of the kinetic energies of eg and t2g electrons of manganese ion. It further includes double exchange and Heisenberg interactions. The charge density wave interaction (CDW) describes an extra mechanism for the insulating character of the system. The CDW gap and spin parameters are calculated using Zubarev's Green's function technique and computed self-consistently. The results are reported in this communication.

  14. Analysis of effects of laser profiles on fast electron generation by two-dimensional Particle-In-Cell simulations

    International Nuclear Information System (INIS)

    Hata, M.

    2010-01-01

    Complete text of publication follows. A cone-guided target is used in the Fast Ignition Realization Experiment project phase-I (FIREX-I) and optimization of its design is performed. However a laser profile is not optimized much, because the laser profile that is the best for core heating is not known well. To find that, it is useful to investigate characteristics of generated fast electrons in each condition of different laser profiles. In this research, effects of laser profiles on fast electron generation are investigated on somewhat simple conditions by two-dimensional Particle-In-Cell simulations. In these simulations, a target is made up of Au pre-plasma and Au plasma. The Au pre-plasma has the exponential profile in the x direction with the scale length L = 4.0 μm and the density from 0.10 n cr to 20 n cr . The Au plasma has the flat profile in the x direction with 10 μm width and 20 n cr . Plasma profiles are uniform in the y direction. The ionization degree and the mass number of plasmas are 40 and 197, where the ionization degree is determined by PINOCO simulations. PINOCO is a two-dimensional radiation hydrodynamics simulation code, which simulates formation of the high-density plasma during the compression phase in the fast ignition. A laser is assumed to propagate as plane wave from the negative x direction to the positive x direction. Laser profiles are supposed to be uniform in the y direction. Three different laser profiles, namely flat one with t flat = 100 fs, Gaussian one with t rise/fall = 47.0 fs and flat + Gaussian one with t rise/fall = 23.5 fs and t flat = 50 fs are used. The energy and the peak intensity are constant with E = 10 7 J/cm 2 and I L = 10 20 W/cm 2 in all cases of different laser profiles. We compare results in each condition of three different laser profiles and investigate effects of laser profiles on fast electron generation. Time-integrated energy spectra are similar in all cases of three different laser profiles. In the

  15. Effects of SiNx on two-dimensional electron gas and current collapse of AlGaN/GaN high electron mobility transistors

    International Nuclear Information System (INIS)

    Fan, Ren; Zhi-Biao, Hao; Lei, Wang; Lai, Wang; Hong-Tao, Li; Yi, Luo

    2010-01-01

    SiN x is commonly used as a passivation material for AlGaN/GaN high electron mobility transistors (HEMTs). In this paper, the effects of SiN x passivation film on both two-dimensional electron gas characteristics and current collapse of AlGaN/GaN HEMTs are investigated. The SiN x films are deposited by high- and low-frequency plasma-enhanced chemical vapour deposition, and they display different strains on the AlGaN/GaN heterostructure, which can explain the experiment results. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  16. Two-Dimensional Electron Gas at SrTiO3-Based Oxide Heterostructures via Atomic Layer Deposition

    Directory of Open Access Journals (Sweden)

    Sang Woon Lee

    2016-01-01

    Full Text Available Two-dimensional electron gas (2DEG at an oxide interface has been attracting considerable attention for physics research and nanoelectronic applications. Early studies reported the formation of 2DEG at semiconductor interfaces (e.g., AlGaAs/GaAs heterostructures with interesting electrical properties such as high electron mobility. Besides 2DEG formation at semiconductor junctions, 2DEG was realized at the interface of an oxide heterostructure such as the LaAlO3/SrTiO3 (LAO/STO heterojunction. The origin of 2DEG was attributed to the well-known “polar catastrophe” mechanism in oxide heterostructures, which consist of an epitaxial LAO layer on a single crystalline STO substrate among proposed mechanisms. Recently, it was reported that the creation of 2DEG was achieved using the atomic layer deposition (ALD technique, which opens new functionality of ALD in emerging nanoelectronics. This review is focused on the origin of 2DEG at oxide heterostructures using the ALD process. In particular, it addresses the origin of 2DEG at oxide interfaces based on an alternative mechanism (i.e., oxygen vacancies.

  17. Universal modeling of weak antilocalization corrections in quasi-two-dimensional electron systems using predetermined return orbitals

    Science.gov (United States)

    Sawada, A.; Koga, T.

    2017-02-01

    We have developed a method to calculate the weak localization and antilocalization corrections based on the real-space simulation, where we provide 147 885 predetermined return orbitals of quasi-two-dimensional electrons with up to 5000 scattering events that are repeatedly used. Our model subsumes that of Golub [L. E. Golub, Phys. Rev. B 71, 235310 (2005), 10.1103/PhysRevB.71.235310] when the Rashba spin-orbit interaction (SOI) is assumed. Our computation is very simple, fast, and versatile, where the numerical results, obtained all at once, cover wide ranges of the magnetic field under various one-electron interactions H' exactly. Thus, it has straightforward extensibility to incorporate interactions other than the Rashba SOI, such as the linear and cubic Dresselhaus SOIs, Zeeman effect, and even interactions relevant to the valley and pseudo spin degrees of freedom, which should provide a unique tool to study new classes of materials like emerging 2D materials. Using our computation, we also demonstrate the robustness of a persistent spin helix state against the cubic Dresselhaus SOI.

  18. Geometric contribution leading to anomalous estimation of two-dimensional electron gas density in GaN based heterostructures

    Science.gov (United States)

    Upadhyay, Bhanu B.; Jha, Jaya; Takhar, Kuldeep; Ganguly, Swaroop; Saha, Dipankar

    2018-05-01

    We have observed that the estimation of two-dimensional electron gas density is dependent on the device geometry. The geometric contribution leads to the anomalous estimation of the GaN based heterostructure properties. The observed discrepancy is found to originate from the anomalous area dependent capacitance of GaN based Schottky diodes, which is an integral part of the high electron mobility transistors. The areal capacitance density is found to increase for smaller radii Schottky diodes, contrary to a constant as expected intuitively. The capacitance is found to follow a second order polynomial on the radius of all the bias voltages and frequencies considered here. In addition to the quadratic dependency corresponding to the areal component, the linear dependency indicates a peripheral component. It is further observed that the peripheral to areal contribution is inversely proportional to the radius confirming the periphery as the location of the additional capacitance. The peripheral component is found to be frequency dependent and tends to saturate to a lower value for measurements at a high frequency. In addition, the peripheral component is found to vanish when the surface is passivated by a combination of N2 and O2 plasma treatments. The cumulative surface state density per unit length of the perimeter of the Schottky diodes as obtained by the integrated response over the distance between the ohmic and Schottky contacts is found to be 2.75 × 1010 cm-1.

  19. Tailoring the Electronic and Magnetic Properties of Two-Dimensional Silicon Carbide Sheets and Ribbons by Fluorination

    KAUST Repository

    Shi, Zhiming

    2016-07-12

    Fluorination has been instrumental for tuning the properties of several two-dimensional (2D) materials, including graphene, h-BN, and MoS2. However, its potential application has not yet been explored in 2D silicon carbide (SiC), a promising material for nanoelectronic devices. We investigate the structural, electronic, and magnetic properties of fully and partially fluorinated 2D SiC sheets and nanoribbons by means of density functional theory combined with cluster expansion calculations. We find that fully fluorinated 2D SiC exhibits chair configurations and a nonmagnetic semiconducting behavior. Fluorination is shown to be an efficient approach for tuning the band gap. Four ground states of partially fluorinated SiC, SiCF2x with x = 0.0625, 0.25, 0.5, 0.75, are obtained by cluster expansion calculations. All of them exhibit nanoroad patterns, with the x = 0.5 structure identified as the most stable one. The x = 0.0625 structure is a nonmagnetic metal, while the other three are all ferromagnetic half-metals, whose properties are not affected by the edge states. We propose an effective approach for modulating the electronic and magnetic behavior of 2D SiC, paving the way to applications of SiC nanostructures in integrated multifunctional and spintronic nanodevices. © 2016 American Chemical Society.

  20. Wedge-Shaped GaN Nanowalls: A Potential Candidate for Two-Dimensional Electronics and Spintronics

    Science.gov (United States)

    Deb, Swarup; Dhar, Subhabrata

    Schrödingerand Poisson equations are solved self-consistently in order to obtain the potential and charge density distribution in n-type GaN nanowalls tapered along c-axis by different angles. The study shows two-dimensional (2D) quantum confinement of electrons in the central vertical plane of the wall for the entire range of tapering. Calculation of room temperature electron mobility in the 2D channel shows a steady decrease with the increase of the inclination angle of the side facets with respect to the base. However, it is interesting to note that the mobility remains to be much larger than that of bulk GaN even for the inclination angle of 65∘. The properties of high mobility and the vertical orientation of the 2DEG plane in this system can be exploited in fabricating highly conducting transparent interconnects and field effect transistors, which can lead to large scale integration of 2D devices in future.

  1. Two-Dimensional Electronic Spectroscopy of Benzene, Phenol, and Their Dimer: An Efficient First-Principles Simulation Protocol.

    Science.gov (United States)

    Nenov, Artur; Mukamel, Shaul; Garavelli, Marco; Rivalta, Ivan

    2015-08-11

    First-principles simulations of two-dimensional electronic spectroscopy in the ultraviolet region (2DUV) require computationally demanding multiconfigurational approaches that can resolve doubly excited and charge transfer states, the spectroscopic fingerprints of coupled UV-active chromophores. Here, we propose an efficient approach to reduce the computational cost of accurate simulations of 2DUV spectra of benzene, phenol, and their dimer (i.e., the minimal models for studying electronic coupling of UV-chromophores in proteins). We first establish the multiconfigurational recipe with the highest accuracy by comparison with experimental data, providing reference gas-phase transition energies and dipole moments that can be used to construct exciton Hamiltonians involving high-lying excited states. We show that by reducing the active spaces and the number of configuration state functions within restricted active space schemes, the computational cost can be significantly decreased without loss of accuracy in predicting 2DUV spectra. The proposed recipe has been successfully tested on a realistic model proteic system in water. Accounting for line broadening due to thermal and solvent-induced fluctuations allows for direct comparison with experiments.

  2. Tailoring the Electronic and Magnetic Properties of Two-Dimensional Silicon Carbide Sheets and Ribbons by Fluorination

    KAUST Repository

    Shi, Zhiming; Kutana, Alex; Yu, Guangtao; Chen, Wei; Yakobson, Boris I.; Schwingenschlö gl, Udo; Huang, Xuri

    2016-01-01

    Fluorination has been instrumental for tuning the properties of several two-dimensional (2D) materials, including graphene, h-BN, and MoS2. However, its potential application has not yet been explored in 2D silicon carbide (SiC), a promising material for nanoelectronic devices. We investigate the structural, electronic, and magnetic properties of fully and partially fluorinated 2D SiC sheets and nanoribbons by means of density functional theory combined with cluster expansion calculations. We find that fully fluorinated 2D SiC exhibits chair configurations and a nonmagnetic semiconducting behavior. Fluorination is shown to be an efficient approach for tuning the band gap. Four ground states of partially fluorinated SiC, SiCF2x with x = 0.0625, 0.25, 0.5, 0.75, are obtained by cluster expansion calculations. All of them exhibit nanoroad patterns, with the x = 0.5 structure identified as the most stable one. The x = 0.0625 structure is a nonmagnetic metal, while the other three are all ferromagnetic half-metals, whose properties are not affected by the edge states. We propose an effective approach for modulating the electronic and magnetic behavior of 2D SiC, paving the way to applications of SiC nanostructures in integrated multifunctional and spintronic nanodevices. © 2016 American Chemical Society.

  3. Effects of strain and thickness on the electronic and optical behaviors of two-dimensional hexagonal gallium nitride

    Science.gov (United States)

    Behzad, Somayeh

    2017-06-01

    The full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory has been used to study effects of strain and thickness on the electronic and optical properties of two-dimensional GaN. The band gap of monolayer and bilayer GaN under compressive in-plane strain change from indirect to direct with bond length shortening. Also, the semiconductor to semimetal transition occurs for monolayer and bilayer GaN under in-plane tensile strain with bond length elongation. It is found that the tensile and compressive strains cause the red and blue shifts in the optical spectra, respectively, for both monolayer and bilayer GaN. Applying the perpendicular strain on the bilayer GaN by decreasing the inter layer distance leads to the shift of valence band maximum towards the Γ point in the band structure and shift of peak positions and variation of peak intensities in ε2(ω) spectrum. The results show that the n-layer GaN has an indirect band gap for n < 16. The results suggest that monolayer and multilayer GaN are good candidates for application in optoelectronics and flexible electronics.

  4. Ab initio electronic structure of quasi-two-dimensional materials: A “native” Gaussian–plane wave approach

    Energy Technology Data Exchange (ETDEWEB)

    Trevisanutto, Paolo E. [Graphene Research Centre and CA2DM, National University of Singapore, Singapore 117542, Singapore and Singapore Synchrotron Light Source, National University of Singapore, Singapore 117603 (Singapore); Vignale, Giovanni, E-mail: vignaleg@missouri.edu [Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211 (United States)

    2016-05-28

    Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a periodicity in the third direction (perpendicular to the layer) is completely artificial and may lead in some cases to spurious results and to difficulties in treating the action of external fields. In this paper we develop a new approach, which is “native” to quasi-2D materials, making use of basis function that are periodic in the plane, but atomic-like in the perpendicular direction. We show how some of the basic tools of ab initio electronic structure theory — density functional theory, GW approximation and Bethe-Salpeter equation — are implemented in the new basis. We argue that the new approach will be preferable to the conventional one in treating the peculiarities of layered materials, including the long range of the unscreened Coulomb interaction in insulators, and the effects of strain, corrugations, and external fields.

  5. An electronic image processing device featuring continuously selectable two-dimensional bipolar filter functions and real-time operation

    International Nuclear Information System (INIS)

    Charleston, B.D.; Beckman, F.H.; Franco, M.J.; Charleston, D.B.

    1981-01-01

    A versatile electronic-analogue image processing system has been developed for use in improving the quality of various types of images with emphasis on those encountered in experimental and diagnostic medicine. The operational principle utilizes spatial filtering which selectively controls the contrast of an image according to the spatial frequency content of relevant and non-relevant features of the image. Noise can be reduced or eliminated by selectively lowering the contrast of information in the high spatial frequency range. Edge sharpness can be enhanced by accentuating the upper midrange spatial frequencies. Both methods of spatial frequency control may be adjusted continuously in the same image to obtain maximum visibility of the features of interest. A precision video camera is used to view medical diagnostic images, either prints, transparencies or CRT displays. The output of the camera provides the analogue input signal for both the electronic processing system and the video display of the unprocessed image. The video signal input to the electronic processing system is processed by a two-dimensional spatial convolution operation. The system employs charged-coupled devices (CCDs), both tapped analogue delay lines (TADs) and serial analogue delay lines (SADs), to store information in the form of analogue potentials which are constantly being updated as new sampled analogue data arrive at the input. This information is convolved with a programmed bipolar radially symmetrical hexagonal function which may be controlled and varied at each radius by the operator in real-time by adjusting a set of front panel controls or by a programmed microprocessor control. Two TV monitors are used, one for processed image display and the other for constant reference to the original image. The working prototype has a full-screen display matrix size of 200 picture elements per horizontal line by 240 lines. The matrix can be expanded vertically and horizontally for the

  6. From structure to spectra. Tight-binding theory of InGaAs quantum dots

    International Nuclear Information System (INIS)

    Goldmann, Elias

    2014-01-01

    Self-assembled semiconductor quantum dots have raised considerable interest in the last decades due to a multitude of possible applications ranging from carrier storage to light emitters, lasers and future quantum communication devices. Quantum dots offer unique electronic and photonic properties due to the three-dimensional confinement of charge carriers and the coupling to a quasi-continuum of wetting layer and barrier states. In this work we investigate the electronic structure of In x Ga 1-x As quantum dots embedded in GaAs, considering realistic quantum dot geometries and Indium concentrations. We utilize a next-neighbour sp 3 s * tight-binding model for the calculation of electronic single-particle energies and wave functions bound in the nanostructure and account for strain arising from lattice mismatch of the constituent materials atomistically. With the calculated single-particle wave functions we derive Coulomb matrix elements and include them into a configuration interaction treatment, yielding many-particle states and energies of the interacting many-carrier system. Also from the tight-binding single-particle wave functions we derive dipole transition strengths to obtain optical quantum dot emission and absorption spectra with Fermi's golden rule. Excitonic fine-structure splittings are obtained, which play an important role for future quantum cryptography and quantum communication devices for entanglement swapping or quantum repeating. For light emission suited for long-range quantum-crypted fiber communication InAs quantum dots are embedded in an In x Ga 1-x As strain-reducing layer, shifting the emission wavelength into telecom low-absorption windows. We investigate the influence of the strain-reducing layer Indium concentration on the excitonic finestructure splitting. The fine-structure splitting is found to saturate and, in some cases, even reduce with strain-reducing layer Indium concentration, a result being counterintuitively. Our result

  7. From structure to spectra. Tight-binding theory of InGaAs quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Goldmann, Elias

    2014-07-23

    Self-assembled semiconductor quantum dots have raised considerable interest in the last decades due to a multitude of possible applications ranging from carrier storage to light emitters, lasers and future quantum communication devices. Quantum dots offer unique electronic and photonic properties due to the three-dimensional confinement of charge carriers and the coupling to a quasi-continuum of wetting layer and barrier states. In this work we investigate the electronic structure of In{sub x}Ga{sub 1-x}As quantum dots embedded in GaAs, considering realistic quantum dot geometries and Indium concentrations. We utilize a next-neighbour sp{sup 3}s{sup *} tight-binding model for the calculation of electronic single-particle energies and wave functions bound in the nanostructure and account for strain arising from lattice mismatch of the constituent materials atomistically. With the calculated single-particle wave functions we derive Coulomb matrix elements and include them into a configuration interaction treatment, yielding many-particle states and energies of the interacting many-carrier system. Also from the tight-binding single-particle wave functions we derive dipole transition strengths to obtain optical quantum dot emission and absorption spectra with Fermi's golden rule. Excitonic fine-structure splittings are obtained, which play an important role for future quantum cryptography and quantum communication devices for entanglement swapping or quantum repeating. For light emission suited for long-range quantum-crypted fiber communication InAs quantum dots are embedded in an In{sub x}Ga{sub 1-x}As strain-reducing layer, shifting the emission wavelength into telecom low-absorption windows. We investigate the influence of the strain-reducing layer Indium concentration on the excitonic finestructure splitting. The fine-structure splitting is found to saturate and, in some cases, even reduce with strain-reducing layer Indium concentration, a result being

  8. A comparison of the transport properties of bilayer graphene,monolayer graphene, and two-dimensional electron gas

    Institute of Scientific and Technical Information of China (English)

    Sun Li-Feng; Dong Li-Min; Wu Zhi-Fang; Fang Chao

    2013-01-01

    we studied and compared the transport properties of charge carriers in bilayer graphene,monolayer graphene,and the conventional semiconductors (the two-dimensional electron gas (2DEG)).It is elucidated that the normal incidence transmission in the bilayer graphene is identical to that in the 2DEG but totally different from that in the monolayer graphene.However,resonant peaks appear in the non-normal incidence transmission profile for a high barrier in the bilayer graphene,which do not occur in the 2DEG.Furthermore,there are tunneling and forbidden regions in the transmission spectrum for each material,and the division of the two regions has been given in the work.The tunneling region covers a wide range of the incident energy for the two graphene systems,but only exists under specific conditions for the 2DEG.The counterparts of the transmission in the conductance profile are also given for the three materials,which may be used as high-performance devices based on the bilayer graphene.

  9. Epitaxial engineering of polar ɛ-Ga2O3 for tunable two-dimensional electron gas at the heterointerface

    Science.gov (United States)

    Cho, Sung Beom; Mishra, Rohan

    2018-04-01

    We predict the formation of a polarization-induced two-dimensional electron gas (2DEG) at the interface of ɛ-Ga2O3 and CaCO3, wherein the density of the 2DEG can be tuned by reversing the spontaneous polarization in ɛ-Ga2O3, for example, with an applied electric field. ɛ-Ga2O3 is a polar and metastable ultra-wide band-gap semiconductor. We use density-functional theory (DFT) calculations and coincidence-site lattice model to predict the region of epitaxial strain under which ɛ-Ga2O3 can be stabilized over its other competing polymorphs and suggest promising substrates. Using group-theoretical methods and DFT calculations, we show that ɛ-Ga2O3 is a ferroelectric material where the spontaneous polarization can be reversed through a non-polar phase by using an electric field. Based on the calculated band alignment of ɛ-Ga2O3 with various substrates, we show the formation of a 2DEG with a high sheet charge density of 1014 cm-2 at the interface with CaCO3 due to the spontaneous and piezoelectric polarization in ɛ-Ga2O3, which makes the system attractive for high-power and high-frequency applications.

  10. AlGaAs/GaAs two-dimensional electron gas structures studied by photo reflectance spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Guillen Cervantes, A; Rivera Alvarez, Z; Hernandez, F; Huerta, J. [Instituto Politecnico Nacional, Mexico, D.F. (Mexico); Mendez Garcia, V. H.; Lastras Martinez, A.; Zamora, L.; Saucedo, N. [Universidad Autonoma de San Luis Potosi, San Luis Potosi (Mexico); Melendez Lira, M; Lopez, M [Instituto Politecnico Nacional, Mexico, D.F. (Mexico)

    2001-12-01

    Al{sub x} Ga{sub 1}-x As/GaAs two-dimensional electron gas (2-DEG) heterostructures were fabricated by molecular beam epitaxy in three different laboratories. The samples were characterized by room temperature Photo reflectance (PR) spectroscopy and measurements at 77 K. Internal electric fields were detected by the presence of Franz-Keldysh (FK) oscillations in the PR spectra. >From a FK analysis we obtained the GaAs band-gap energy and the built-in electric field strength in each sample. On the other hand, in the energy region corresponding to Al{sub x} Ga{sub 1}-x As a broad PR signal was registered typical of a highly doped material. Using the third derivative theory we obtained the Al{sub x} Ga{sub 1}-x As band-gap energy, and from this value the Al concentration in the samples. Results showed that the sample with highest electron mobility exhibited the lowest internal electric field strength. [Spanish] Se fabricaron heteroestructuras del tipo Al{sub x} Ga{sub 1}-x As/GaAs con un gas de electrones en dos dimensiones por medio de epitaxia de haces moleculares en tres laboratorios diferentes. Las muestras se caracterizaron por fotorreflectancia (FR) a temperatura ambiente y por mediciones del efecto mayor a 77 K. Campos electricos internos se detectaron por la presencia de oscilaciones Franz-Leldysh (FK) en los espectros de FR. Del analisis de las oscilaciones FK obtuvimos la energia de la brecha prohibida del GaAs y la intensidad del campo electrico interno en cada muestra. Por otra parte, en la region de energia correspondiente al Al{sub x} Ga{sub 1}-x As observamos una senal de FR ancha, tipica de un material altamente impurificado. Usando la teoria de la tercera derivada, obtuvimos el valor de la brecha de energia del Al{sub x}Ga{sub 1}-xAs, y de este valor la concentracion de Al en las muestras. Los resultados mostraron que la estructura con el valor de movilidad electronica mas alto tiene la intensidad de campo electrico interno mas baja.

  11. Electronic configuration of the c(2 x 2)MnCu two-dimensional alloy in layered structures supported on Cu(100)

    International Nuclear Information System (INIS)

    Gallego, S; Munoz, M C; Huttel, Y; Avila, J; Asensio, M C

    2003-01-01

    The c(2 x 2)MnCu surface alloy on Cu(100) can be considered as a purely two-dimensional magnetic system where the Mn atoms exhibit a large corrugation closely related to their high spin moment. In this paper we investigate the influence of the atomic environment on the electronic and magnetic properties of the two-dimensional alloyed layer, extending our study to the less known multilayered system made of MnCu two-dimensional alloy layers embedded in a Cu crystal. The analysis is based on angle-resolved photoelectron spectroscopy measurements and calculations using the Green function matching method, which allows us to treat exactly the projection of the three-dimensional lattice on the c(2 x 2) plane. A complete study of the valence band is performed along the two-dimensional Brillouin zone in a wide energy range. We show that the presence of Mn results in an important redistribution of the spin-polarized electronic states of the neighbouring Cu atoms. This redistribution is not accompanied by a net charge transfer between different atoms, and also the spin moment of Cu remains small. Most of the new features induced by Mn in the surface alloy are also present in the multilayered system, evidencing that they are specific to the two-dimensional alloyed layer and not surface effects

  12. A comparative study of density functional and density functional tight binding calculations of defects in graphene

    Energy Technology Data Exchange (ETDEWEB)

    Zobelli, Alberto [Laboratoire de Physique des Solides, Univ. Paris Sud, CNRS UMR, Orsay (France); Ivanovskaya, Viktoria; Wagner, Philipp; Yaya, Abu; Ewels, Chris P. [Institut des Materiaux Jean Rouxel (IMN), CNRS UMR, University of Nantes (France); Suarez-Martinez, Irene [Nanochemistry Research Institute, Curtin University of Technology, Perth, Western Australia (Australia)

    2012-02-15

    The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect structures, energies, and dynamics between DFTB results obtained using the dftb+ code, and density functional results using the localized Gaussian orbital code, AIMPRO. DFTB accurately reproduces structures and energies for a range of point defect structures such as vacancies and Stone-Wales defects in graphene, as well as various unfunctionalized and hydroxylated graphene sheet edges. Migration barriers for the vacancy and Stone-Wales defect formation barriers are accurately reproduced using a nudged elastic band approach. Finally we explore the potential for dynamic defect simulations using DFTB, taking as an example electron irradiation damage in graphene. DFTB-MD derived sputtering energy threshold map for a carbon atom in a graphene plane. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  13. Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding.

    Science.gov (United States)

    Kowalczyk, Tim; Le, Khoa; Irle, Stephan

    2016-01-12

    We present an implementation of energies and gradients for the ΔDFTB method, an analogue of Δ-self-consistent-field density functional theory (ΔSCF) within density-functional tight-binding, for the lowest singlet excited state of closed-shell molecules. Benchmarks of ΔDFTB excitation energies, optimized geometries, Stokes shifts, and vibrational frequencies reveal that ΔDFTB provides a qualitatively correct description of changes in molecular geometries and vibrational frequencies due to excited-state relaxation. The accuracy of ΔDFTB Stokes shifts is comparable to that of ΔSCF-DFT, and ΔDFTB performs similarly to ΔSCF with the PBE functional for vertical excitation energies of larger chromophores where the need for efficient excited-state methods is most urgent. We provide some justification for the use of an excited-state reference density in the DFTB expansion of the electronic energy and demonstrate that ΔDFTB preserves many of the properties of its parent ΔSCF approach. This implementation fills an important gap in the extended framework of DFTB, where access to excited states has been limited to the time-dependent linear-response approach, and affords access to rapid exploration of a valuable class of excited-state potential energy surfaces.

  14. Proton transfer along water bridges in biological systems with density-functional tight-binding

    Science.gov (United States)

    Reiss, Krystle; Wise, Abigail; Mazzuca, James

    2015-03-01

    When examining the dynamics of charge transfer in high dimensional enzymatic systems, the cost of quantum mechanical treatment of electrons increases exponentially with the size of the system. As a semi-empirical method, density-functional tight-binding aids in shortening these calculation times, but can be inaccurate in the regime where bonds are being formed and broken. To address these inaccuracies with respect to proton transfer in an enzymatic system, DFTB is being used to calculate small model systems containing only a single amino acid residue donor, represented by an imidazole molecule, and a water acceptor. When DFTB calculations are compared to B3LYP geometry calculations of the donor molecule, we observe a bond angle error on the order of 1.2 degrees and a bond length error on the order of 0.011 Å. As we move forward with small donor-acceptor systems, comparisons between DFTB and B3LYP energy profiles will provide a better clue as to what extent improvements need to be made. To improve the accuracy of the DFTB calculations, the internuclear repulsion term may be altered. This would result in energy profiles that closely resemble those produced by higher-level theory. Alma College Provost's Office.

  15. Two-dimensional crystals of LH2 light-harvesting complexes from Ectothiorhodospira sp. and Rhodobacter capsulatus investigated by electron microscopy.

    NARCIS (Netherlands)

    Oling, F.; Boekema, E.J.; Ortiz de Zarate, I.; Visschers, R.W.; van Grondelle, R.; Keegstra, W.; Brisson, A.; Picorel, R.

    1996-01-01

    Two-dimensional crystals of LH2 (B800-850) light-harvesting complexes from Ectothiorhodospira sp. and Rhodobacter capsulatus were obtained by reconstitution of purified protein into phospholipid vesicles and characterized by electron microscopy. The size of the crystals was up to several

  16. FDTD method for computing the off-plane band structure in a two-dimensional photonic crystal consisting of nearly free-electron metals

    Energy Technology Data Exchange (ETDEWEB)

    Xiao Sanshui; He Sailing

    2002-12-01

    An FDTD numerical method for computing the off-plane band structure of a two-dimensional photonic crystal consisting of nearly free-electron metals is presented. The method requires only a two-dimensional discretization mesh for a given off-plane wave number k{sub z} although the off-plane propagation is a three-dimensional problem. The off-plane band structures of a square lattice of metallic rods with the high-frequency metallic model in the air are studied, and a complete band gap for some nonzero off-plane wave number k{sub z} is founded.

  17. FDTD method for computing the off-plane band structure in a two-dimensional photonic crystal consisting of nearly free-electron metals

    International Nuclear Information System (INIS)

    Xiao Sanshui; He Sailing

    2002-01-01

    An FDTD numerical method for computing the off-plane band structure of a two-dimensional photonic crystal consisting of nearly free-electron metals is presented. The method requires only a two-dimensional discretization mesh for a given off-plane wave number k z although the off-plane propagation is a three-dimensional problem. The off-plane band structures of a square lattice of metallic rods with the high-frequency metallic model in the air are studied, and a complete band gap for some nonzero off-plane wave number k z is founded

  18. Tight-Binding simulations of InAs/GaAs quantum dots

    International Nuclear Information System (INIS)

    Kleinsorge, Alexander

    2008-01-01

    For several years, the technological potential of self-organized grown quantum dots (QD) has been known. Their usage as an effective light source or memory requires the precise prediction of their electronic properties. Hence, this report will study InAs quantum dots at GaAs substrate. After relaxing the atomic positions with a many body potential of Abell-Tersoff type, I calculated the electronic structure using the Tight-Binding method which is reasonable for large systems. During the investigation of wavefunctions depend on the shape, size and temperature, the impact of strain showed up as the main reason for the p-splitting. Typically flat QDs (relative to lateral dimensions) are grown, therefore the energy of bound states depends mostly on their height. The crystal's orientation had a strong impact on the wavefunctions. Moreover, the understanding of STS experiments, which inspected the connection between shape and wavefunction, is better now. Because of the possible simultaneous occupation of semiconductor quantum dots with an electron and a hole, there is a dipole moment of the exciton (due to their different behaviour inside the QD). This is a further experimental access to inner details of the QD. I ascertained the interplay of composition profile and dipole moment. The force caused by additional potentials (piezoelectricity, outer homogeneous and inhomogeneous electrical fields) was also an subject of my inquiries. To conclude, I executed kMC simulations, to better apprehend the annealing experiments. I was able to explain the narrowing of the PL peak width better. Furthermore I showed a ramification of the strain field to the diffusion development (and the following electronic properties). (orig.)

  19. A method for the direct measurement of electronic site populations in a molecular aggregate using two-dimensional electronic-vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lewis, Nicholas H. C.; Dong, Hui; Oliver, Thomas A. A.; Fleming, Graham R., E-mail: grfleming@lbl.gov [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720 (United States)

    2015-09-28

    Two dimensional electronic spectroscopy has proved to be a valuable experimental technique to reveal electronic excitation dynamics in photosynthetic pigment-protein complexes, nanoscale semiconductors, organic photovoltaic materials, and many other types of systems. It does not, however, provide direct information concerning the spatial structure and dynamics of excitons. 2D infrared spectroscopy has become a widely used tool for studying structural dynamics but is incapable of directly providing information concerning electronic excited states. 2D electronic-vibrational (2DEV) spectroscopy provides a link between these domains, directly connecting the electronic excitation with the vibrational structure of the system under study. In this work, we derive response functions for the 2DEV spectrum of a molecular dimer and propose a method by which 2DEV spectra could be used to directly measure the electronic site populations as a function of time following the initial electronic excitation. We present results from the response function simulations which show that our proposed approach is substantially valid. This method provides, to our knowledge, the first direct experimental method for measuring the electronic excited state dynamics in the spatial domain, on the molecular scale.

  20. Two-dimensional exit dosimetry using a liquid-filled electronic portal imaging device and a convolution model

    International Nuclear Information System (INIS)

    Boellaard, Ronald; Herk, Marcel van; Uiterwaal, Hans; Mijnheer, Ben

    1997-01-01

    Background and purpose: To determine the accuracy of two-dimensional exit dose measurements with an electronic portal imaging device, EPID, using a convolution model for a variety of clinically relevant situations. Materials and methods: Exit doses were derived from portal dose images, obtained with a liquid-filled EPID at distances of 50 cm or more behind the patient, by using a convolution model. The resulting on- and off-axis exit dose values were first compared with ionization chamber exit dose measurements for homogeneous and inhomogeneous phantoms in open and wedged 4,8 and 18 MV photon beams. The accuracy of the EPID exit dose measurements was then determined for a number of anthropomorphic phantoms (lung and larynx) irradiated under clinical conditions and for a few patients treated in an 8 MV beam. The latter results were compared with in vivo exit dose measurements using diodes. Results: The exit dose can be determined from portal images with an accuracy of 1.2% (1 SD) compared with ionization chamber measurements for open beams and homogeneous phantoms at all tested beam qualities. In the presence of wedges and for inhomogeneous phantoms the average relative accuracy slightly deteriorated to 1.7% (1 SD). For lung phantoms in a 4 MV beam a similar accuracy was obtained after refinement of our convolution model, which requires knowledge of the patient contour. Differences between diode and EPID exit dose measurements for an anthropomorphic lung phantom in an 8 MV beam were 2.5% at most, with an average agreement within 1% (1 SD). For larynx phantoms in a 4 MV beam exit doses obtained with an ionization chamber and EPID agreed within 1.5% (1 SD). Finally, exit doses in a few patients irradiated in an 8 MV beam could be determined with the EPID with an accuracy of 1.1% (1 SD) relative to exit dose measurements using diodes. Conclusions: Portal images, obtained with our EPID and analyzed with our convolution model, can be used to determine the exit dose

  1. An electrical characterization of a two-dimensional electron gas in GaN/AlGaN on silicon substrates

    International Nuclear Information System (INIS)

    Elhamri, S.; Berney, R.; Mitchel, W.C.; Mitchell, W.D.; Roberts, J.C.; Rajagopal, P.; Gehrke, T.; Piner, E.L.; Linthicum, K.J.

    2004-01-01

    We present results of transport measurements performed on AlGaN/GaN heterostructures grown on silicon substrates. Variable temperature Hall effect measurements revealed that the temperature dependence of the carrier density and mobility were characteristic of a two-dimensional electron gas (2DEG). Carrier densities greater than 1x10 13 cm -2 and Hall mobilities in excess of 1500 cm2/V s were measured at room temperature. Variable field Hall measurements at low temperatures, and in magnetic fields up to 6 T, indicated that conduction is dominated by a single carrier type in these samples. Shubnikov-de Haas (SdH) measurements were also performed, but no oscillations were observed in fields up to 8 T and at temperatures as low as 1.2 K. Illuminating some of the samples with a blue (λ=470 nm) light emitting diode (LED) induced a persistent increase in the carrier density. SdH measurements were repeated and again no oscillations were present following illumination. However, exposing the samples to radiation from an UV (λ=395 nm) LED induced well-defined SdH oscillations in fields as low as 4 T. The observation of SdH oscillations confirmed the presence of a 2DEG in these structures. It is hypothesized that small angle scattering suppressed the oscillations before exposure to UV light. This conclusion is supported by the observed increase in the quantum scattering time, τ q , with the carrier density and the calculated quantum to transport scattering times ratio, τ q /τ c . For instance, in one of the samples the τ q increased by 32% while the τ c changed by only 3% as the carrier density increased; an indication of an increase in the screening of small angle scattering. The absence of SdH oscillations in fields up to 8 T and at temperatures as low as 1.2 K is not unique to AlGaN/GaN on silicon. This behavior was observed in AlGaN/GaN on sapphire and on silicon carbide. SdH oscillations were observed in one AlGaN/GaN on silicon carbide sample following exposure to

  2. An efficient magnetic tight-binding method for transition metals and alloys

    DEFF Research Database (Denmark)

    Barreteau, Cyrille; Spanjaard, Daniel; Desjonquères, Marie-Catherine

    2016-01-01

    that does not necessitate any further fitting is proposed to deal with systems made of several chemical elements. This model is extended to spin (and orbital) polarized materials by adding Stoner-like and spin–orbit interactions. Collinear and non-collinear magnetism as well as spin-spirals are considered......An efficient parameterized self-consistent tight-binding model for transition metals using s, p and d valence atomic orbitals as a basis set is presented. The parameters of our tight-binding model for pure elements are determined from a fit to bulk ab-initio calculations. A very simple procedure...

  3. Two dimensional CCD [charged coupled device] arrays as parallel detectors in electron energy loss and x-ray wavelength dispersive spectroscopy

    International Nuclear Information System (INIS)

    Zaluzec, N.J.

    1988-08-01

    Parallel detection systems for spectroscopy have generally been based upon linear detector arrays. Replacing the linear arrays with two dimensional systems yields more complicated devices; however, there are corresponding benefits which can be realized for both x-ray and electron energy loss spectroscopy. The operational design of these systems, as well as preliminary results from the construction of such a device used for electron spectroscopy, are presented. 10 refs., 8 figs

  4. Growth optimization and characterization of high mobility two-dimensional electron systems in AlAs quantum wells

    Energy Technology Data Exchange (ETDEWEB)

    Dasgupta, Shivaji

    2009-02-15

    In this work two-dimensional electron systems (2DESs) based on AlAs/AlGaAs heterostructures doped with Si are investigated. The electrons are confined in AlAs quantum wells (QWs) sandwiched between AlGaAs buffers. Analytical calculations and simulations for AlAs QWs are presented in the first chapter. The results show a cross-over width, above which the wide (001)-oriented QWs show double valley occupancy and wide (110)-oriented QWs show single valley occupancy. We solve the Schroedinger equation analytically for anisotropic masses. The solution shows the orientation dependence of the elliptical cyclotron orbit due to the anisotropic mass. We also present an introduction to the Landau level crossings based on g{sup *}m{sup *} product. In the next chapter, we present experimental results for the double-valley (001)-oriented AlAs QWs. We present the different structures of the deep AlAs QWs along with the low temperature magnetotransport data for these QWs. Thereafter, we present the results on shallow AlAs QWs. We achieved a mobility of 4.2 x 10{sup 5} cm{sup 2}/Vs at 330 mK for the deep backside doped AlAs QW. For the shallow QWs, we achieved a mobility of2.3 x 10{sup 5} cm{sup 2}/Vs at 330 mK, for a density of 2.9 x 10{sup 11} cm{sup -2}. From the magneto-transport data, we see evidence of the double-valley occupation for the (001)-oriented AlAs wide QWs. In the next chapter, we present experimental results for the single-valley (110)-oriented AlAs QWs. We deduced the donor binding energy and the doping efficiency for this facet from a doping series of double-sided doped QWs. Thereafter, we designed different structures for the (110)-oriented AlAs QWs, which we present along with their respective low temperature magneto-transport data. We measured one of the double-sided doped AlAs QWs at very high magnetic fields and low temperatures, down to 60 mK. At the end of the chapter, we present a spike feature observed in the magneto-transport data of these QWs. This

  5. DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B)

    Science.gov (United States)

    Humeniuk, Alexander; Mitrić, Roland

    2017-12-01

    A software package, called DFTBaby, is published, which provides the electronic structure needed for running non-adiabatic molecular dynamics simulations at the level of tight-binding DFT. A long-range correction is incorporated to avoid spurious charge transfer states. Excited state energies, their analytic gradients and scalar non-adiabatic couplings are computed using tight-binding TD-DFT. These quantities are fed into a molecular dynamics code, which integrates Newton's equations of motion for the nuclei together with the electronic Schrödinger equation. Non-adiabatic effects are included by surface hopping. As an example, the program is applied to the optimization of excited states and non-adiabatic dynamics of polyfluorene. The python and Fortran source code is available at http://www.dftbaby.chemie.uni-wuerzburg.de.

  6. Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding

    NARCIS (Netherlands)

    Ruger, R.; Niehaus, T.; van Lenthe, E.; Heine, T.; Visscher, L.

    2016-01-01

    We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon method with a harmonic approximation for the nu- clear wavefunction.

  7. Quantum confined Stark effect in Gaussian quantum wells: A tight-binding study

    International Nuclear Information System (INIS)

    Ramírez-Morales, A.; Martínez-Orozco, J. C.; Rodríguez-Vargas, I.

    2014-01-01

    The main characteristics of the quantum confined Stark effect (QCSE) are studied theoretically in quantum wells of Gaussian profile. The semi-empirical tight-binding model and the Green function formalism are applied in the numerical calculations. A comparison of the QCSE in quantum wells with different kinds of confining potential is presented

  8. Quantum confined Stark effect in Gaussian quantum wells: A tight-binding study

    Energy Technology Data Exchange (ETDEWEB)

    Ramírez-Morales, A.; Martínez-Orozco, J. C.; Rodríguez-Vargas, I. [Unidad Académica de Física, Universidad Autónoma de Zacatecas, Calzada Solidaridad Esquina Con Paseo La Bufa S/N, 98060 Zacatecas, Zac. (Mexico)

    2014-05-15

    The main characteristics of the quantum confined Stark effect (QCSE) are studied theoretically in quantum wells of Gaussian profile. The semi-empirical tight-binding model and the Green function formalism are applied in the numerical calculations. A comparison of the QCSE in quantum wells with different kinds of confining potential is presented.

  9. The Interplay of Rashba Spin-Orbit Interaction and Landau Level Broadening on a Two-Dimensional Electron Gas Under a Tilted Magnetic Field

    International Nuclear Information System (INIS)

    Gammag, Rayda; Villagonzalo, Cristine

    2012-01-01

    A two-dimensional electron gas in a tilted magnetic field with Rashba spin-orbit interaction (RSOI) was studied. The RSOI is accredited to the asymmetry of the heterostructure where the two-dimensional electron gas is found. The effects of the disorder-attributed Landau level broadening and the RSOI on the spin splitting were identified by simulating the density of states which was assumed to take a Gaussian shape. Increased Landau level broadening obscures the spin splitting and increases the overlap between spin states resulting to stout Gaussian peaks. On the other hand, stronger RSOI amplifies the splitting and lessens the overlap between spin states of the Landau levels. The splitting, however, results to stouter peaks. The similarity in the RSOI and Landau level broadening effects can be explained by recognizing that the asymmetry of the heterostructure is in itself a form of structural disorder.

  10. Optical Conductivity in a Two-Dimensional Extended Hubbard Model for an Organic Dirac Electron System α-(BEDT-TTF2I3

    Directory of Open Access Journals (Sweden)

    Daigo Ohki

    2018-03-01

    Full Text Available The optical conductivity in the charge order phase is calculated in the two-dimensional extended Hubbard model describing an organic Dirac electron system α -(BEDT-TTF 2 I 3 using the mean field theory and the Nakano-Kubo formula. Because the interband excitation is characteristic in a two-dimensional Dirac electron system, a peak structure is found above the charge order gap. It is shown that the peak structure originates from the Van Hove singularities of the conduction and valence bands, where those singularities are located at a saddle point between two Dirac cones in momentum space. The frequency of the peak structure exhibits drastic change in the vicinity of the charge order transition.

  11. Large-scale calculations of solid oxide fuel cell cermet anode by tight-binding quantum chemistry method

    International Nuclear Information System (INIS)

    Koyama, Michihisa; Kubo, Momoji; Miyamoto, Akira

    2005-01-01

    Improvement of anode characteristics of solid oxide fuel cells is important for the better cell performance and especially the direct use of hydrocarbons. A mixture of ceramics and metal is generally used as anode, and different combinations of ceramics and metals lead to different electrode characteristics. We performed large-scale calculations to investigate the characteristics of Ni/CeO 2 and Cu/CeO 2 anodes at the electronic level using our tight-binding quantum chemical molecular dynamics program. Charge distribution analysis clarified the electron transfer from metal to oxide in both anodes. The calculations of density of states clarified different contributions of Ni and Cu orbitals to the energy levels at around Fermi level in each cermet. Based on the obtained results, we made considerations to explain different characteristics of both cermet anodes. The effectiveness of our approach for the investigation of complex cermet system was proved

  12. The aberration theory of the two-dimensional electrostatic elements of the corpuscular electronics with the average plane of the symmetry

    International Nuclear Information System (INIS)

    Doszhanova, A.A.; Zhunusbekov, A.M.; Ismagambetov, M.U.; Sapargaliev, A.A.; Sapargaliev, E.A.

    2004-01-01

    The two-dimensional electrostatic corpuscular electronics elements with an average plane (TD ECEE with AP) are considered. The basic differential equations describing a trajectory and time of flight of charged particles in TD ECEE with AP are received. These equations can form a basis for creation of the theory of spatial and time structure of a stream of the charged particles in anyone TD ECEE with AP. (author)

  13. Two-dimensional errors

    International Nuclear Information System (INIS)

    Anon.

    1991-01-01

    This chapter addresses the extension of previous work in one-dimensional (linear) error theory to two-dimensional error analysis. The topics of the chapter include the definition of two-dimensional error, the probability ellipse, the probability circle, elliptical (circular) error evaluation, the application to position accuracy, and the use of control systems (points) in measurements

  14. Two dimensional MoS{sub 2}/graphene p-n heterojunction diode: Fabrication and electronic characteristics

    Energy Technology Data Exchange (ETDEWEB)

    Su, Wei-Jhih [Graduate Institute of Electro-Optical Engineering, National Taiwan University of Science and Technology, 43, Section 4, Keelung Road, Taipei 10607, Taiwan (China); Chang, Hsuan-Chen [Department of Electronic and Computer Engineering, National Taiwan University of Science and Technology, 43, Section 4, Keelung Road, Taipei 10607, Taiwan (China); Shih, Yi-Ting [Graduate Institute of Electro-Optical Engineering, National Taiwan University of Science and Technology, 43, Section 4, Keelung Road, Taipei 10607, Taiwan (China); Wang, Yi-Ping [Department of Electronic and Computer Engineering, National Taiwan University of Science and Technology, 43, Section 4, Keelung Road, Taipei 10607, Taiwan (China); Hsu, Hung-Pin [Department of Electronic Engineering, Ming Chi University of Technology, 84 Gungjuan Road, New Taipei City 24301, Taiwan (China); Huang, Ying-Sheng [Graduate Institute of Electro-Optical Engineering, National Taiwan University of Science and Technology, 43, Section 4, Keelung Road, Taipei 10607, Taiwan (China); Department of Electronic and Computer Engineering, National Taiwan University of Science and Technology, 43, Section 4, Keelung Road, Taipei 10607, Taiwan (China); Lee, Kuei-Yi, E-mail: kylee@mail.ntust.edu.tw [Graduate Institute of Electro-Optical Engineering, National Taiwan University of Science and Technology, 43, Section 4, Keelung Road, Taipei 10607, Taiwan (China); Department of Electronic and Computer Engineering, National Taiwan University of Science and Technology, 43, Section 4, Keelung Road, Taipei 10607, Taiwan (China)

    2016-06-25

    Molybdenum disulfide (MoS{sub 2}) films are currently the most potential semiconductor materials of the two-dimensional nano-material heterojunction. Few-layer MoS{sub 2} is an n-type semiconductor that has good mechanical strength, high carrier mobility, and has similar thickness as graphene. Graphene is presently the thinnest two-dimensional material with good thermal conductivity and high carrier mobility. The graphene Fermi level can be precisely controlled using the oxygen adsorption. Therefore, graphene can be tuned from zero-gap to p-type semiconductor material using the amount of adsorbed oxygen. In this study we combine few-layer MoS{sub 2} and graphene to produce a heterojunction and exhaustively study the interface properties for heterojunction diode application. According to the results, the MoS{sub 2} band-gap increases with decreasing thickness. The I–V characteristics of the MoS{sub 2}/Graphene p-n junction diodes can be precisely tuned by adjusting different thicknesses of the MoS{sub 2} films. By applying our fabricating method, MoS{sub 2}/Graphene heterojunction diode can be easily constructed and have potential to different applications. - Highlights: • We controlled the layer thickness of MoS{sub 2} by different exfoliation times. • We presented Raman scattering of MoS{sub 2} and define their layers number. • The few-layer MoS{sub 2}/graphene pn junction diode was synthesized. • We measured the device current and voltage characteristics. • The built-in potential barrier could be adjusted by controlling MoS{sub 2} thicknesses.

  15. Chirality dependence of dipole matrix element of carbon nanotubes in axial magnetic field: A third neighbor tight binding approach

    Science.gov (United States)

    Chegel, Raad; Behzad, Somayeh

    2014-02-01

    We have studied the electronic structure and dipole matrix element, D, of carbon nanotubes (CNTs) under magnetic field, using the third nearest neighbor tight binding model. It is shown that the 1NN and 3NN-TB band structures show differences such as the spacing and mixing of neighbor subbands. Applying the magnetic field leads to breaking the degeneracy behavior in the D transitions and creates new allowed transitions corresponding to the band modifications. It is found that |D| is proportional to the inverse tube radius and chiral angle. Our numerical results show that amount of filed induced splitting for the first optical peak is proportional to the magnetic field by the splitting rate ν11. It is shown that ν11 changes linearly and parabolicly with the chiral angle and radius, respectively.

  16. Investigation of plasmonic resonances in the two-dimensional electron gas of an InGaAs/InP high electron mobility transistor

    Science.gov (United States)

    Cleary, Justin W.; Peale, Robert E.; Saxena, Himanshu; Buchwald, Walter R.

    2011-05-01

    The observation of THz regime transmission resonances in an InGaAs/InP high electron mobility transistor (HEMT) can be attributed to excitation of plasmons in its two-dimensional electron gas (2DEG). Properties of grating-based, gate-voltage tunable resonances are shown to be adequately modeled using commercial finite element method (FEM) software when the HEMT layer structure, gate geometry and sheet charge concentration are taken into account. The FEM results are shown to produce results consistent with standard analytical theories in the 10-100 cm-1 wavenumber range. An original analytic formula presented here describes how the plasmonic resonance may change in the presence of a virtual gate, or region of relatively high free charge carriers that lies in the HEMT between the physical grating gate and the 2DEG. The virtual gate and corresponding analytic formulation are able to account for the red-shifting experimentally observed in plasmonic resonances. The calculation methods demonstrated here have the potential to greatly aid in the design of future detection devices that require specifically tuned plasmonic modes in the 2DEG of a HEMT, as well as giving new insights to aid in the development of more complete analytic theories.

  17. The effect of k-cubic Dresselhaus spin—orbit coupling on the decay time of persistent spin helix states in semiconductor two-dimensional electron gases

    International Nuclear Information System (INIS)

    Chai Zheng; Hu Mao-Jin; Wang Rui-Qiang; Hu Liang-Bin

    2014-01-01

    We study the theoretical effect of k-cubic (i.e. cubic-in-momentum) Dresselhaus spin—orbit coupling on the decay time of persistent spin helix states in semiconductor two-dimensional electron gases. We show that the decay time of persistent spin helix states may be suppressed substantially by k-cubic Dresselhaus spin—orbit coupling, and after taking the effect of k-cubic Dresselhaus spin—orbit interaction into account, the theoretical results obtained accord both qualitatively and quantitatively with other recent experimental results. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  18. Temperature Dependence of the Spin-Hall Conductivity of a Two-Dimensional Impure Rashba Electron Gas in the Presence of Electron-Phonon and Electron-Electron Interactions

    Science.gov (United States)

    Yavari, H.; Mokhtari, M.; Bayervand, A.

    2015-03-01

    Based on Kubo's linear response formalism, temperature dependence of the spin-Hall conductivity of a two-dimensional impure (magnetic and nonmagnetic impurities) Rashba electron gas in the presence of electron-electron and electron-phonon interactions is analyzed theoretically. We will show that the temperature dependence of the spin-Hall conductivity is determined by the relaxation rates due to these interactions. At low temperature, the elastic lifetimes ( and are determined by magnetic and nonmagnetic impurity concentrations which are independent of the temperature, while the inelastic lifetimes ( and related to the electron-electron and electron-phonon interactions, decrease when the temperature increases. We will also show that since the spin-Hall conductivity is sensitive to temperature, we can distinguish the intrinsic and extrinsic contributions.

  19. Gate dielectric strength dependent performance of CNT MOSFET and CNT TFET: A tight binding study

    Directory of Open Access Journals (Sweden)

    Md. Shamim Sarker

    Full Text Available This paper presents a comparative study between CNT MOSFET and CNT TFET taking into account of different dielectric strength of gate oxide materials. Here we have studied the transfer characteristics, on/off current (ION/IOFF ratio and subthreshold slope of the device using Non Equilibrium Greens Function (NEGF formalism in tight binding frameworks. The results are obtained by solving the NEGF and Poisson’s equation self-consistently in NanoTCADViDES environment and found that the ON state performance of CNT MOSFET and CNT TFET have significant dependency on the dielectric strength of the gate oxide materials. The figure of merits of the devices also demonstrates that the CNT TFET is promising for high-speed and low-power logic applications. Keywords: CNT TFET, Subthreshold slop, Barrier width, Conduction band (C.B and Valance band (V.B, Oxide dielectric strength, Tight binding approach

  20. Bulk and interface dielectric functions: New results within the tight-binding approximation

    International Nuclear Information System (INIS)

    Elvira, V.D.; Duran, J.C.

    1991-01-01

    A tight-binding approach is used to analyze the dielectric behaviour of bulk semiconductors and semiconductor interfaces. This time interactions between second nearest neighbours are taken into account and several electrostatic models are proposed for the induced charge density around the atoms. The bulk dielectric function of different semiconductors (Si, Ge, GaAs and AlAs) are obtained and compared with other theoretical and experimental results. Finally, the energy band offset for GaAs-AlAs(1,0,0) interface is obtained and related to bulk properties of both semiconductors. The results presented in this paper show how the use of very simple but more realistic electrostatic models improve the analysis of the screening properties in semiconductors, giving a new support to the consistent tight-binding method for studying characteristics related to those properties. (Author)

  1. A Study of the Surface Structure of Polymorphic Graphene and Other Two-Dimensional Materials for Use in Novel Electronics and Organic Photovoltaics

    Science.gov (United States)

    Grady, Maxwell

    For some time there has been interest in the fundamental physical properties of low- dimensional material systems. The discovery of graphene as a stable two-dimensional form of solid carbon lead to an exponential increase in research in two-dimensional and other re- duced dimensional systems. It is now known that there is a wide range of materials which are stable in two-dimensional form. These materials span a large configuration space of struc- tural, mechanical, and electronic properties, which results in the potential to create novel electronic devices from nano-scale heterostructures with exactly tailored device properties. Understanding the material properties at the nanoscale level requires specialized tools to probe materials with atomic precision. Here I present the growth and analysis of a novel graphene-ruthenium system which exhibits unique polymorphism in its surface structure, hereby referred to as polymorphic graphene. Scanning Tunneling Microscopy (STM) investigations of the polymorphic graphene surface reveal a periodically rippled structure with a vast array of domains, each exhibiting xvia unique moire period. The majority of moire domains found in this polymorphic graphene system are previously unreported in past studies of the structure of graphene on ruthenium. To better understand many of the structural properties of this system, characterization methods beyond those available at the UNH surface science lab are employed. Further investigation using Low Energy Electron Microscopy (LEEM) has been carried out at Sandia National Laboratory's Center for Integrated Nanotechnology and the Brookhaven National Laboratory Center for Functional Nanomaterials. To aid in analysis of the LEEM data, I have developed an open source software package to automate extraction of electron reflectivity curves from real space and reciprocal space data sets. This software has been used in the study of numerous other two-dimensional materials beyond graphene. When

  2. Comprehensive magnetotransport characterization of two dimensional electron gas in AlGaN/GaN high electron mobility transistor structures leading to the assessment of interface roughness

    International Nuclear Information System (INIS)

    Mishra, Manna Kumari; Sharma, Rajesh K.; Manchanda, Rachna; Bag, Rajesh K.; Muralidharan, Rangarajan; Thakur, Om Prakash

    2014-01-01

    Magnetotransport in two distinct AlGaN/GaN HEMT structures grown by Molecular Beam Epitaxy (MBE) on Fe-doped templates is investigated using Shubnikov de-Haas Oscillations in the temperature range of 1.8–6 K and multicarrier fitting in the temperature range of 1.8–300 K. The temperature dependence of the two dimensional electron gas mobility is extracted from simultaneous multicarrier fitting of transverse and longitudinal resistivity as a function of magnetic field and the data is utilized to estimate contribution of interface roughness to the mobility and the corresponding transport lifetime. The quantum scattering time obtained from the analysis of Shubnikov de Haas Oscillations in transverse magnetoresistance along with the transport lifetime time were used to estimate interface roughness amplitude and lateral correlation length. The results indicate that the insertion of AlN over layer deposited prior to the growth of GaN base layer on Fe doped GaN templates for forming HEMT structures reduced the parallel conduction but resulted in an increase in interface roughness

  3. Comprehensive magnetotransport characterization of two dimensional electron gas in AlGaN/GaN high electron mobility transistor structures leading to the assessment of interface roughness

    Energy Technology Data Exchange (ETDEWEB)

    Mishra, Manna Kumari [Solid State Physics Laboratory, Lucknow Road, Timarpur, Delhi-110054 (India); Netaji Subhas Institute of Technology, Dwarka, New Delhi-110078 (India); Sharma, Rajesh K., E-mail: rksharma@sspl.drdo.in; Manchanda, Rachna; Bag, Rajesh K.; Muralidharan, Rangarajan [Solid State Physics Laboratory, Lucknow Road, Timarpur, Delhi-110054 (India); Thakur, Om Prakash [Netaji Subhas Institute of Technology, Dwarka, New Delhi-110078 (India)

    2014-09-15

    Magnetotransport in two distinct AlGaN/GaN HEMT structures grown by Molecular Beam Epitaxy (MBE) on Fe-doped templates is investigated using Shubnikov de-Haas Oscillations in the temperature range of 1.8–6 K and multicarrier fitting in the temperature range of 1.8–300 K. The temperature dependence of the two dimensional electron gas mobility is extracted from simultaneous multicarrier fitting of transverse and longitudinal resistivity as a function of magnetic field and the data is utilized to estimate contribution of interface roughness to the mobility and the corresponding transport lifetime. The quantum scattering time obtained from the analysis of Shubnikov de Haas Oscillations in transverse magnetoresistance along with the transport lifetime time were used to estimate interface roughness amplitude and lateral correlation length. The results indicate that the insertion of AlN over layer deposited prior to the growth of GaN base layer on Fe doped GaN templates for forming HEMT structures reduced the parallel conduction but resulted in an increase in interface roughness.

  4. Electronic structure in Bi2Sr2CaCu2O8 studied by two dimensional angular correlation of positron annihilation radiations

    International Nuclear Information System (INIS)

    Kondo, H.; Kubota, T.; Nakashima, N.; Tanigawa, S.; Minami, F.; Takekawa, S.

    1992-01-01

    Electronic structure in one of high-Tc-sperconducting materials, Bi 2 Sr 2 CaCu 2 O 8 , was studied by two dimensional angular correlation of positron annihilation radiations (2D-ACAR). The measurements were performed for Bi 2 Sr 2 CaCu 2 O 8 at room temperature and 24K; in the normal and superconducting states. The three dimensional electron momentum density ρ(p) has been reconstructed by using the image reconstruction technique based on a direct Fourier transportation. The reconstructed electron momentum density ρ(p) has been reduced into the reduced electron momentum density n(k) by using the LCW folding procedure. They are compared with that for Cu and Si. The difference in the density distributions between both states was observed. This may be attributed to the smearing by the reduced thermal momenta of positrons. But there is a possibility that the difference is due to the phase transition

  5. Anisotropic transport properties of the two-dimensional electron gas in ordered-disordered GaInP2 homojunctions: The structure of ordered domains

    Science.gov (United States)

    Driessen, F. A. J. M.; Bauhuis, G. J.; Hageman, P. R.; van Geelen, A.; Giling, L. J.

    1994-12-01

    The modulation-doped ordered-GaInP2/disordered-GaInP2 homojunction is presented. Capacitance-voltage (CV) profiling techniques, temperature-dependent Hall and resistivity measurements, cross-sectional transverse electron micrographs (TEM), and high-field magnetotransport have been used to characterize this structure grown by metal-organic vapor-phase epitaxy. The CV measurements showed a narrow profile at the homointerface with an order of magnitude reduction in carrier density within 3 nm. Typical two-dimensional behavior was observed from Hall data showing sheet carrier densities as high as 3.6×1013 cm-2 without carrier freeze-out, and constant mobilities around 900 cm2 V-1 s-1 below T=100 K. The 300-K channel conductivity of this junction is 3.2×10-3 Ω-1, which is higher than reported for other two-dimensional electron gases. By proper choice of the substrate orientation, domains of only the (111¯) ordering variant were present. TEM showed elongated shapes of average thickness 3.5-6 nm and length 75 nm in the (011) plane. By using Hall bars with different current directions, an asymmetry is observed for the contributions to the scattering mechanisms which determine the mobility: ``mesoscopic'' interface-roughness scattering for T300 K indicates strong electron-phonon coupling. This asymmetry shows that the domain length in the (011) plane is larger than that in the (011¯) plane. The magnetoresistance ρxx and the Hall resistance ρxy show oscillations in reciprocal magnetic field involving an excited subband i with ni2D=7.6×1011 cm-2, where 2D denotes two dimensional. The ρxy versus B curve shows features of a slight parallel conduction.

  6. Microwave-Induced Magneto-Oscillations and Signatures of Zero-Resistance States in Phonon-Drag Voltage in Two-Dimensional Electron Systems.

    Science.gov (United States)

    Levin, A D; Momtaz, Z S; Gusev, G M; Raichev, O E; Bakarov, A K

    2015-11-13

    We observe the phonon-drag voltage oscillations correlating with the resistance oscillations under microwave irradiation in a two-dimensional electron gas in perpendicular magnetic field. This phenomenon is explained by the influence of dissipative resistivity modified by microwaves on the phonon-drag voltage perpendicular to the phonon flux. When the lowest-order resistance minima evolve into zero-resistance states, the phonon-drag voltage demonstrates sharp features suggesting that current domains associated with these states can exist in the absence of external dc driving.

  7. Suppression of the two-dimensional electron gas in LaGaO3/SrTiO3 by cation intermixing

    KAUST Repository

    Nazir, S.

    2013-12-03

    Cation intermixing at the n-type polar LaGaO 3 /SrTiO 3 (001) interface is investigated by first principles calculations. Ti"Ga, Sr"La, and SrTi"LaGa intermixing are studied in comparison to each other, with a focus on the interface stability. We demonstrate in which cases intermixing is energetically favorable as compared to a clean interface. A depopulation of the Ti 3d xy orbitals under cation intermixing is found, reflecting a complete suppression of the two-dimensional electron gas present at the clean interface.

  8. Thermal field theory in a layer: Applications of thermal field theory methods to the propagation of photons in a two-dimensional electron sheet

    International Nuclear Information System (INIS)

    Nieves, Jose F.

    2010-01-01

    We apply the thermal field theory methods to study the propagation of photons in a plasma layer, that is a plasma in which the electrons are confined to a two-dimensional plane sheet. We calculate the photon self-energy and determine the appropriate expression for the photon propagator in such a medium, from which the properties of the propagating modes are obtained. The formulas for the photon dispersion relations and polarization vectors are derived explicitly in some detail for some simple cases of the thermal distributions of the charged particle gas, and appropriate formulas that are applicable in more general situations are also given.

  9. Tuning the Two-Dimensional Electron Gas at Oxide Interfaces with Ti-O Configurations: Evidence from X-ray Photoelectron Spectroscopy

    DEFF Research Database (Denmark)

    Zhang, Yu; Gan, Yulin; Niu, Wei

    2018-01-01

    Chemical redox reaction can lead to a two-dimensional electron gas (2DEG) at the interface between a TiO2-terminated SrTiO3 (STO) substrate and an amorphous LaAlO3 (a-LAO) capping layer. When replacing the STO substrate with rutile and anatase TiO2 substrates, considerable differences...... in interfacial conduction are observed. Based on X-ray photoelectron spectroscopy (XPS) and transport measurements, we conclude that the interfacial conduction comes from redox reactions, and that the differences among the materials systems result mainly from variations in the activation energies...

  10. Exchange enhancement of the electron g-factor in a two-dimensional semimetal in HgTe quantum wells

    Energy Technology Data Exchange (ETDEWEB)

    Bovkun, L. S., E-mail: bovkun@ipmras.ru; Krishtopenko, S. S.; Zholudev, M. S.; Ikonnikov, A. V.; Spirin, K. E. [Russian Academy of Sciences, Institute for Physics of Microstructures (Russian Federation); Dvoretsky, S. A.; Mikhailov, N. N. [Russian Academy of Sciences, Rzhanov Institute of Semiconductor Physics, Siberian Branch (Russian Federation); Teppe, F.; Knap, W. [Universite Montpellier II, Laboratoire Charles Coulomb (L2C), UMR CNRS 5221, GIS-TERALAB (France); Gavrilenko, V. I. [Russian Academy of Sciences, Institute for Physics of Microstructures (Russian Federation)

    2015-12-15

    The exchange enhancement of the electron g-factor in perpendicular magnetic fields to 12 T in HgTe/CdHgTe quantum wells 20 nm wide with a semimetal band structure is studied. The electron effective mass and g-factor at the Fermi level are determined by analyzing the temperature dependence of the amplitude of Shubnikov–de Haas oscillation in weak fields and near odd Landau-level filling factors ν ≤ 9. The experimental values are compared with theoretical calculations performed in the one-electron approximation using the eight-band kp Hamiltonian. The found dependence of g-factor enhancement on the electron concentration is explained by changes in the contributions of hole- and electron-like states to exchange corrections to the Landau-level energies in the conduction band.

  11. Details of 1π sr wide acceptance angle electrostatic lens for electron energy and two-dimensional angular distribution analysis combined with real space imaging

    International Nuclear Information System (INIS)

    Tóth, László; Matsuda, Hiroyuki; Matsui, Fumihiko; Goto, Kentaro; Daimon, Hiroshi

    2012-01-01

    We propose a new 1π sr Wide Acceptance Angle Electrostatic Lens (WAAEL), which works as a photoemission electron microscope (PEEM), a highly sensitive display-type electron energy and two-dimensional angular distribution analyzer. It can display two-dimensional angular distributions of charged particles within the acceptance angle of ±60° that is much larger than the largest acceptance angle range so far and comparable to the display-type spherical mirror analyzer developed by Daimon et al. . It has good focusing capabilities with 5-times magnification and 27(4) μm lateral-resolution. The relative energy resolution is typically from 2 to 5×10 -3 depending on the diameter of energy aperture and the emission area on the sample. Although, the lateral resolution of the presented lens is far from those are available nowadays, but this is the first working model that can form images using charged particles collected from 1π sr wide acceptance angle. The realization of such lens system is one of the first possible steps towards reaching the field of imaging type atomic resolution electron microscopy Feynman et al. Here some preliminary results are shown.

  12. Magnetic two-dimensional electron gas at the manganite-buffered LaAlO3/SrTiO3 interface

    DEFF Research Database (Denmark)

    R. Zhang, H.; Zhang, Y.; Zhang, H.

    2017-01-01

    Fabrication of highly mobile spin-polarized two-dimensional electron gas (2DEG) is crucially important for both fundamental and applied research. Usually, spin polarization appears below 10 K for the 2DEG of LaAlO3/SrTiO3 interface, stemming from the magnetic ordering of Ti3+ ions with the mediat......Fabrication of highly mobile spin-polarized two-dimensional electron gas (2DEG) is crucially important for both fundamental and applied research. Usually, spin polarization appears below 10 K for the 2DEG of LaAlO3/SrTiO3 interface, stemming from the magnetic ordering of Ti3+ ions...... with the mediation of itinerant electrons. Herein, we report a magnetic 2DEG at a La7/8Sr1/8MnO3-buffered LaAlO3/SrTiO3 interface, which simultaneously shows electrically tunable anomalous Hall effect and high conductivity. The spin-polarized temperature for the 2DEG is promoted to 30 K while the mobility remains...... high. The magnetism likely results from a gradient manganese interdiffusion into SrTiO3. The present work demonstrates the great potential of manganite-buffered LaAlO3/SrTiO3 interfaces for spintronic applications....

  13. Two-dimensional angular energy spectrum of electrons accelerated by the ultra-short relativistic laser pulse

    Energy Technology Data Exchange (ETDEWEB)

    Borovskiy, A. V. [Department of Computer Science and Cybernetics, Baikal State University of Economics and Law, 11 Lenin Street, Irkutsk 664003 (Russian Federation); Galkin, A. L. [Coherent and Nonlinear Optics Department, A.M. Prokhorov General Physics Institute of the RAS, 38 Vavilov Street, Moscow 119991 (Russian Federation); Department of Physics of MBF, Pirogov Russian National Research Medical University, 1 Ostrovitianov Street, Moscow 117997 (Russian Federation); Kalashnikov, M. P., E-mail: galkin@kapella.gpi.ru [Max-Born-Institute for Nonlinear Optics and Short-Time Spectroscopy, 2a Max-Born-Strasse, Berlin 12489 (Germany)

    2015-04-15

    The new method of calculating energy spectra of accelerated electrons, based on the parameterization by their initial coordinates, is proposed. The energy spectra of electrons accelerated by Gaussian ultra-short relativistic laser pulse at a selected angle to the axis of the optical system focusing the laser pulse in a low density gas are theoretically calculated. The two-peak structure of the electron energy spectrum is obtained. Discussed are the reasons for its appearance as well as an applicability of other models of the laser field.

  14. Electron work function of metallic surfaces, covered with by metal adatoms, and two-dimensional structure of adlayer

    International Nuclear Information System (INIS)

    Rudnitskij, L.A.

    1986-01-01

    Change in electron work function during metal adatom (Ti, W, Ag, Au) adsorption on different tungsten surfaces in ''polycrystalline'' and epitaxial types of adsorpted layers is studied. Calculational and experimental dependences of work function change on coating thickness are built

  15. Realization of high efficiency in a plasma-assisted microwave source with two-dimensional electron motion

    International Nuclear Information System (INIS)

    Shkvarunets, A.G.; Carmel, Y.; Nusinovich, G.S.; Abu-elfadl, T.M.; Rodgers, J.; Antonsen, T.M. Jr.; Granatstein, V.; Goebel, D.M.

    2002-01-01

    Conventional microwave sources utilize a strong axial magnetic field to guide an electron beam through an interaction region. A plasma-assisted slow wave microwave oscillator (Pasotron) can operate without an external magnetic field because the presence of ions neutralizes the space charge in the beam, permits the self-pinch forces to provide beam propagation, and allows for the radial motion of electrons under the action of transverse fields of the wave. While the inherent efficiency of conventional microwave sources with 1D electron flow is limited to 15%-20%, it is shown in this work that both the calculated and measured inherent efficiency of devices with 2D electron flow can be higher than 50%. Both in situ diagnostics and analysis confirmed that the enhanced efficiency is due to the fact that rf forces dominate the beam dynamics

  16. Environment-dependent crystal-field tight-binding based on density-functional theory

    International Nuclear Information System (INIS)

    Urban, Alexander

    2012-01-01

    Electronic structure calculations based on Kohn-Sham density-functional theory (DFT) allow the accurate prediction of chemical bonding and materials properties. Due to the high computational demand DFT calculations are, however, restricted to structures containing at most several hundreds of atoms, i.e., to length scales of a few nanometers. Though, many processes of technological relevance, for example in the field of nanoelectronics, are governed by phenomena that occur on a slightly larger length scale of up to 100 nanometers, which corresponds to tens of thousands of atoms. The semiempirical Slater-Koster tight-binding (TB) method makes it feasible to calculate the electronic structure of such large systems. In contrast to first-principles-based DFT, which is universally applicable to almost all chemical species, the TB method is based on parametrized models that are usually specialized for a particular application or for one certain class of compounds. Usually the model parameters (Slater-Koster tables) are empirically adjusted to reproduce either experimental reference data (e.g., geometries, elastic constants) or data from first-principles methods such as DFT. The construction of a new TB model is therefore connected with a considerable effort that is often contrasted by a low transferability of the parametrization. In this thesis we develop a systematic methodology for the derivation of accurate and transferable TB models from DFT calculations. Our procedure exploits the formal relationship between the two methods, according to which the TB total energy can be understood as a direct approximation of the Kohn--Sham energy functional. The concept of our method is different to previous approaches such as the DFTB method, since it allows to extract TB parameters from converged DFT wave functions and Hamiltonians of arbitrary reference structures. In the following the different subjects of this thesis are briefly summarized. We introduce a new technique for the

  17. All-optical evaluation of spin-orbit interaction based on diffusive spin motion in a two-dimensional electron gas

    Energy Technology Data Exchange (ETDEWEB)

    Kohda, M. [IBM Research–Zürich, Säumerstrasse 4, CH-8803 Rüschlikon (Switzerland); Department of Materials Science, Tohoku University, 980-8579 Sendai (Japan); Altmann, P.; Salis, G. [IBM Research–Zürich, Säumerstrasse 4, CH-8803 Rüschlikon (Switzerland); Schuh, D.; Ganichev, S. D. [Institute of Experimental and Applied Physics, University of Regensburg, D-93040 Regensburg (Germany); Wegscheider, W. [Solid State Physics Laboratory, ETH Zürich, CH-8093 Zürich (Switzerland)

    2015-10-26

    A method is presented that enables the measurement of spin-orbit coefficients in a diffusive two-dimensional electron gas without the need for processing the sample structure, applying electrical currents or resolving the spatial pattern of the spin mode. It is based on the dependence of the average electron velocity on the spatial distance between local excitation and detection of spin polarization, resulting in a variation of spin precession frequency that in an external magnetic field is linear in the spatial separation. By scanning the relative positions of the exciting and probing spots in a time-resolved Kerr rotation microscope, frequency gradients along the [100] and [010] crystal axes of GaAs/AlGaAs QWs are measured to obtain the Rashba and Dresselhaus spin-orbit coefficients, α and β. This simple method can be applied in a variety of materials with electron diffusion for evaluating spin-orbit coefficients.

  18. Effect of Sr-doping of LaMnO3 spacer on modulation-doped two-dimensional electron gases at oxide interfaces

    DEFF Research Database (Denmark)

    Chen, Yunzhong; Gan, Yulin; Christensen, Dennis Valbjørn

    2017-01-01

    Modulation-doped oxide two-dimensional electron gas formed at the LaMnO3 (LMO) buffered disorderd-LaAlO3/SrTiO3 (d-LAO/LMO/STO) heterointerface provides new opportunities for electronics as well as quantum physics. Herein, we studied the dependence of Sr-doping of La1-xSrxMnO3 (LSMO, x = 0, 1/8, ...... of LSMO during the deposition of disordered LAO or that the energy levels of Mn 3d electrons at the interface of LSMO/STO are hardly varied even when changing the LSMO composition from LMO to SrMnO3....

  19. The effect of charged quantum dots on the mobility of a two-dimensional electron gas: How important is the Coulomb scattering?

    International Nuclear Information System (INIS)

    Kurzmann, A.; Beckel, A.; Lorke, A.; Geller, M.; Ludwig, A.; Wieck, A. D.

    2015-01-01

    We have investigated the influence of a layer of charged self-assembled quantum dots (QDs) on the mobility of a nearby two-dimensional electron gas (2DEG). Time-resolved transconductance spectroscopy was used to separate the two contributions of the change in mobility, which are: (i) The electrons in the QDs act as Coulomb scatterers for the electrons in the 2DEG. (ii) The screening ability and, hence, the mobility of the 2DEG decreases when the charge carrier density is reduced by the charged QDs, i.e., the mobility itself depends on the charge carrier concentration. Surprisingly, we find a negligible influence of the Coulomb scattering on the mobility for a 2DEG, separated by a 30 nm tunneling barrier to the layer of QDs. This means that the mobility change is completely caused by depletion, i.e., reduction of the charge carrier density in the 2DEG, which indirectly influences the mobility

  20. Prediction of two-dimensional electron gas mediated magnetoelectric coupling at ferroelectric PbTiO3/SrTiO3 heterostructures

    Science.gov (United States)

    Wei, Lan-ying; Lian, Chao; Meng, Sheng

    2017-05-01

    First-principles calculations predict the emergence of magnetoelectric coupling mediated by two-dimensional electron gas (2DEG) at the ferroelectric PbTiO3/SrTiO3 heterostructure. Free electrons endowed by naturally existing oxygen vacancies in SrTiO3 are driven to the heterostructure interface under the polarizing field of ferroelectric PbTiO3 to form a 2DEG. The electrons are captured by interfacial Ti atoms, which surprisingly exhibits ferromagnetism even at room temperature with a small critical density of ˜15.5 μ C /cm2 . The ferroelectricity-controlled ferromagnetism mediated by interfacial 2DEG shows strong magnetoelectric coupling strength, enabling convenient control of magnetism by electric field and vice versa. The PbTiO3/SrTiO3 heterostructure is cheap, easily grown, and controllable, promising future applications in low-cost spintronics and information storage at ambient condition.

  1. Disordering of two-dimensional oxyxgen lattices on Mo(011) initiated by electron transitions in oxygen and molybdenum atoms

    International Nuclear Information System (INIS)

    Zasimovich, I.N.; Klimenko, E.V.; Naumovets, A.G.

    1988-01-01

    The first observation of electron-induced disordering (EID) of the submonolayer film of heavier adsorbate-oxygen is reported. The investigation of energy dependence of the effective cross section of this process, which points to the fact that EID can be initiated by the electron transitions not only in adatoms, but in the substrate, is also presented. When irradiating by electrons, the sample surface cooled up to 77 K, intensity of diffraction reflects of the (2x2) and (6x2) structures decreases rather quickly, but the reflects of more dense (6x1) lattice do not practically attenuate. The conclusions are made that the knowledge of physical factors, determining the probability of radiation defect formation in an adfilm, gives the possibility either to avoid disordering, if it is undesirable, or to use it to control the surface properties

  2. Structural Transformations in Two-Dimensional Transition-Metal Dichalcogenide MoS2 under an Electron Beam

    DEFF Research Database (Denmark)

    Kretschmer, Silvan; Komsa, Hannu-Pekka; Bøggild, Peter

    2017-01-01

    prismatic H phase to the metallic octahedral T phase in 2D MoS2 have been induced by electron irradiation [Nat. Nanotech. 2014, 9, 391], but the mechanism of the transformations remains elusive. Using density functional theory calculations, we study the energetics of the stable and metastable phases of 2D...... MoS2 when additional charge, mechanical strain, and vacancies are present. We also investigate the role of finite temperatures, which appear to be critical for the transformations. On the basis of the results of our calculations, we propose an explanation for the beam-induced transformations, which...... development and optimization of electron-beam-mediated engineering of the atomic structure and electronic properties of 2D TMDs with subnanometer resolution....

  3. Particle-in-cell simulation of two-dimensional electron velocity shear driven instability in relativistic domain

    Energy Technology Data Exchange (ETDEWEB)

    Shukla, Chandrasekhar, E-mail: chandrasekhar.shukla@gmail.com; Das, Amita, E-mail: amita@ipr.res.in [Institute for Plasma Research, Bhat, Gandhinagar 382428 (India); Patel, Kartik [Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India)

    2016-08-15

    We carry out particle-in-cell simulations to study the instabilities associated with a 2-D sheared electron flow configuration against a neutralizing background of ions. Both weak and strong relativistic flow velocities are considered. In the weakly relativistic case, we observe the development of electromagnetic Kelvin-Helmholtz instability with similar characteristics as that predicted by the electron Magnetohydrodynamic (EMHD) model. On the contrary, in a strong relativistic case, the compressibility effects of electron fluid dominate and introduce upper hybrid electrostatic oscillations transverse to the flow which are very distinct from EMHD fluid behavior. In the nonlinear regime, both weak and strong relativistic cases lead to turbulence with broad power law spectrum.

  4. ANTHEM: a two-dimensional multicomponent self-consistent hydro-electron transport code for laser-matter interaction studies

    International Nuclear Information System (INIS)

    Mason, R.J.

    1982-01-01

    The ANTHEM code for the study of CO 2 -laser-generated transport is outlined. ANTHEM treats the background plasma as coupled Eulerian thermal and ion fluids, and the suprathermal electrons as either a third fluid or a body of evolving collisional PIC particles. The electrons scatter off the ions; the suprathermals drag against the thermal background. Self-consistent E- and B-fields are computed by the Implicit Moment Method. The current status of the code is described. Typical output from ANTHEM is discussed with special application to Augmented-Return-Current CO 2 -laser-driven targets

  5. The tight binding model study of the role of band filling on the charge gap in graphene-on-substrate in paramagnetic state

    Science.gov (United States)

    Panda, Rudrashish; Sahu, Sivabrata; Rout, G. C.

    2017-05-01

    We communicate here a tight binding theoretical model study of the band filling effect on the charge gap in graphene-on-substrate. The Hamiltonian consists of nearest neighbor electron hopping and substrate induced gap. Besides this the Coulomb interaction is considered here within mean-field approximation in the paramagnetic limit. The electron occupancies at two sublattices are calculated by Green's function technique and are solved self consistently. Finally the charge gap i.e. Δ ¯=U [ - ] is calculated and computed numerically. The results are reported.

  6. Room temperature formation of high-mobility two-dimensional electron gases at crystalline complex oxide interfaces

    DEFF Research Database (Denmark)

    Chen, Yunzhong; Bovet, N.; Kasama, Takeshi

    2014-01-01

    Well-controlled sub-unit-cell layer-bylayer epitaxial growth of spinel alumina is achieved at room temperature on a TiO2-terminated SrTiO3 single-crystalline substrate. By tailoring the interface redox reaction, 2D electron gases with mobilities exceeding 3000 cm 2 V−1 s−1 are achieved at this no...

  7. Optical Transient-Grating Measurements of Spin Diffusion and Relaxation in a Two-Dimensional Electron Gas

    International Nuclear Information System (INIS)

    Weber, Christopher P.

    2005-01-01

    Spin diffusion in n-GaAs quantum wells, as measured by our optical transient-grating technique, is strongly suppressed relative to that of charge. Over a broad range of temperatures and dopings, the suppression of Ds relative to Dc agrees quantitatively with the prediction of ''spin Coulomb dra'' theory, which takes into account the exchange of spin in electron-electron collisions. Moreover, the spin-diffusion length, Ls, is a nearly constant 1 micrometer over the same range of T and n, despite Ds's varying by nearly two orders of magnitude. This constancy supports the D'yakonov-Perel'-Kachorovskii model of spin relaxation through interrupted precessional dephasing in the spin-orbit field

  8. Optical Transient-Grating Measurements of Spin Diffusion andRelaxation in a Two-Dimensional Electron Gas

    Energy Technology Data Exchange (ETDEWEB)

    Weber, Christopher Phillip [Univ. of California, Berkeley, CA (United States)

    2005-01-01

    Spin diffusion in n-GaAs quantum wells, as measured by our optical transient-grating technique, is strongly suppressed relative to that of charge. Over a broad range of temperatures and dopings, the suppression of Ds relative to Dc agrees quantitatively with the prediction of ''spin Coulomb dra'' theory, which takes into account the exchange of spin in electron-electron collisions. Moreover, the spin-diffusion length, Ls, is a nearly constant 1 micrometer over the same range of T and n, despite Ds's varying by nearly two orders of magnitude. This constancy supports the D'yakonov-Perel'-Kachorovskii model of spin relaxation through interrupted precessional dephasing in the spin-orbit field.

  9. Drift-Induced Enhancement of Cubic Dresselhaus Spin-Orbit Interaction in a Two-Dimensional Electron Gas

    Science.gov (United States)

    Kunihashi, Yoji; Sanada, Haruki; Tanaka, Yusuke; Gotoh, Hideki; Onomitsu, Koji; Nakagawara, Keita; Kohda, Makoto; Nitta, Junsaku; Sogawa, Tetsuomi

    2017-11-01

    We investigated the effect of an in-plane electric field on drifting spins in a GaAs quantum well. Kerr rotation images of the drifting spins revealed that the spin precession wavelength increases with increasing drift velocity regardless of the transport direction. A model developed for drifting spins with a heated electron distribution suggests that the in-plane electric field enhances the effective magnetic field component originating from the cubic Dresselhaus spin-orbit interaction.

  10. Extreme mobility enhancement of two-dimensional electron gases at oxide interfaces via charge transfer induced modulation doping

    DEFF Research Database (Denmark)

    Chen, Yunzhong; Trier, Felix; Wijnands, T.

    2015-01-01

    as applied research of complex oxides. Here, we inserted a single unit cell insulating layer of polar La1-xSrxMnO3 (x=0, 1/8, and 1/3) at the interface between disordered LaAlO3 and crystalline SrTiO3 created at room temperature. We find that the electron mobility of the interfacial 2DEG is enhanced by more...

  11. In situ Charge Density Imaging of Metamaterials made with Switchable Two dimensionalElectron Gas at Oxide Heterointerfaces

    Science.gov (United States)

    2017-11-28

    engineering of complex oxide systems. This work has been accepted for publication in Nature Nanotechnology (“Direct Imaging of the Electron Liquid at Oxide...mail address: eom@engr.wisc.edu - Institution: University of Wisconsin-Madison - Mailing Address: 2166 ECB, 1550 Engineering Drive, Madison, WI 53706...Interfaces” K. Song et al., in press, Nature Nanotechnology (2018)) Figure 1. Direct imaging of the 2DELs at oxide interfaces. a, b, 2-D surface

  12. A closed-form solution for the two-dimensional Fokker-Planck equation for electron transport in the range of Compton Effect

    International Nuclear Information System (INIS)

    Rodriguez, B.D.A.; Vilhena, M.T.; Borges, V.; Hoff, G.

    2008-01-01

    In this paper we solve the Fokker-Planck (FP) equation, an alternative approach for the Boltzmann transport equation for charged particles in a rectangular domain. To construct the solution we begin applying the P N approximation in the angular variable and the Laplace Transform in the x-variable, thus obtaining a first order linear differential equation in y-variable, which the solution is straightforward. The angular flux of electrons and the parameters of the medium are used for the calculation of the energy deposited by the secondary electrons generated by Compton Effect. The remaining effects will not be taken into account. The results will be presented under absorbed energy form in several points of interested. We present numerical simulations and comparisons with results obtained by using Geant4 (version 8) program which applies the Monte Carlo's technique to low energy libraries for a two-dimensional problem assuming the screened Rutherford differential scattering cross-section

  13. Analysis of the tight-binding description of the structure of metallic 2D systems

    International Nuclear Information System (INIS)

    Baquero, R.

    1990-12-01

    Bidimensional metallic systems as interfaces, quantum wells and superlattices with sharp interfaces became recently available and their properties can now be experimentally studied in detail. To calculate the Local Density of States (LDOS) for surfaces, interfaces, quantum wells and superlattices we use empirical tight-binding Hamiltonians together with the Green function matching method (GFM). In this paper we show some examples of our results employing the method just outlined to describe metallic 2D systems. In particular, we refer briefly to the effect on the LDOS of the very recently established contraction of the first interatomic layer distance in the Ta(001) surface. We then discuss the Nb-V ideal (100) interface and conclude that under certain conditions the V-side of an interface can show magnetism as the V(001) surface does. As a last example, we present a calculation that relates the changes with gold coverage of the reaction rate of the catalytic reaction of cyclohexene into benzene on a Pt(001) surface to the changes on the LDOS of the outermost Pt atomic layer. We show that the behavior of the LDOS around the Fermi level is an important factor to the explanation of the behavior of this catalytic reaction. We conclude by stating that the empirical tight-binding method is a very simple and useful tool for the description of 2D metallic systems. The advantage is that the computational demands are low and all the ingredients to take full profit of this method are available (reliable tight-binding parameters and suitable methods for the calculation of the Green function). (author). 14 refs, 3 figs

  14. Empirical tight-binding modeling of ordered and disordered semiconductor structures

    International Nuclear Information System (INIS)

    Mourad, Daniel

    2010-01-01

    In this thesis, we investigate the electronic and optical properties of pure as well as of substitutionally alloyed II-VI and III-V bulk semiconductors and corresponding semiconductor quantum dots by means of an empirical tight-binding (TB) model. In the case of the alloyed systems of the type A x B 1-x , where A and B are the pure compound semiconductor materials, we study the influence of the disorder by means of several extensions of the TB model with different levels of sophistication. Our methods range from rather simple mean-field approaches (virtual crystal approximation, VCA) over a dynamical mean-field approach (coherent potential approximation, CPA) up to calculations where substitutional disorder is incorporated on a finite ensemble of microscopically distinct configurations. In the first part of this thesis, we cover the necessary fundamentals in order to properly introduce the TB model of our choice, the effective bond-orbital model (EBOM). In this model, one s- and three p-orbitals per spin direction are localized on the sites of the underlying Bravais lattice. The matrix elements between these orbitals are treated as free parameters in order to reproduce the properties of one conduction and three valence bands per spin direction and can then be used in supercell calculations in order to model mixed bulk materials or pure as well as mixed quantum dots. Part II of this thesis deals with unalloyed systems. Here, we use the EBOM in combination with configuration interaction calculations for the investigation of the electronic and optical properties of truncated pyramidal GaN quantum dots embedded in AlN with an underlying zincblende structure. Furthermore, we develop a parametrization of the EBOM for materials with a wurtzite structure, which allows for a fit of one conduction and three valence bands per spin direction throughout the whole Brillouin zone of the hexagonal system. In Part III, we focus on the influence of alloying on the electronic and

  15. The evolution of two-dimensional effects in fast electron transport from high intensity laser plasma interactions

    International Nuclear Information System (INIS)

    Amiranoff, F.; Eidmann, K.; Sigel, R.; Fedosejevs, R.; Maaswinkel, A.; Teng, Y.L.; Kilkenny, J.D.; Hares, J.D.; Bradley, D.K.; MacGowan, B.J.

    1982-04-01

    Measurements of local and remote energy deposition by fast electrons have been made in 1.3 μm and 1.05 μm laser irradiation experiments with plane targets and various pulse lengths. From optical and X-ray streak photography and spatially resolved Kα yield measurements it is found that up to 30% of the absorbed laser energy spreads laterally to distances of several millimeters from the focal spot with a spreading velocity in excess of 10 8 cm sec -1 . (orig.)

  16. Incipient localization and tight-binding superconductivity: Tsub(c) calculation

    International Nuclear Information System (INIS)

    Kolley, E.; Kolley, W.

    1984-01-01

    Localization effects on the superconducting transition temperature Tsub(c) are examined in strongly disordered three-dimensional systems. A tight-binding formulation of strong-coupling superconductivity is combined, after configuration averaging, with the self-consistent treatment of Anderson localization developed by Vollhardt and Woelfle. The Coulomb interaction becomes retarded via the joint local local density of states, giving rise to an enhancement of the pseudopotential. Numerical Tsub(c) results as a function of disorder are compared with another theoretical work and experimental values for some high-Tsub(c) materials. (orig.)

  17. Tight-binding calculation of radiation loss in photonic crystal CROW.

    Science.gov (United States)

    Ma, Jing; Martínez, Luis Javier; Fan, Shanhui; Povinelli, Michelle L

    2013-01-28

    The tight binding approximation (TBA) is used to relate the intrinsic, radiation loss of a coupled resonator optical waveguide (CROW) to that of a single constituent resonator within a light cone picture. We verify the validity of the TBA via direct, full-field simulation of CROWs based on the L2 photonic crystal cavity. The TBA predicts that the quality factor of the CROW increases with that of the isolated cavity. Moreover, our results provide a method to design CROWs with low intrinsic loss across the entire waveguide band.

  18. Spin dynamics, electronic, and thermal transport properties of two-dimensional CrPS4 single crystal

    Science.gov (United States)

    Pei, Q. L.; Luo, X.; Lin, G. T.; Song, J. Y.; Hu, L.; Zou, Y. M.; Yu, L.; Tong, W.; Song, W. H.; Lu, W. J.; Sun, Y. P.

    2016-01-01

    2-Dimensional (2D) CrPS4 single crystals have been grown by the chemical vapor transport method. The crystallographic, magnetic, electronic, and thermal transport properties of the single crystals were investigated by the room-temperature X-ray diffraction, electrical resistivity ρ(T), specific heat CP(T), and the electronic spin response (ESR) measurements. CrPS4 crystals crystallize into a monoclinic structure. The electrical resistivity ρ(T) shows a semiconducting behavior with an energy gap Ea = 0.166 eV. The antiferromagnetic transition temperature is about TN = 36 K. The spin flipping induced by the applied magnetic field is observed along the c axis. The magnetic phase diagram of CrPS4 single crystal has been discussed. The extracted magnetic entropy at TN is about 10.8 J/mol K, which is consistent with the theoretical value R ln(2S + 1) for S = 3/2 of the Cr3+ ion. Based on the mean-field theory, the magnetic exchange constants J1 and Jc corresponding to the interactions of the intralayer and between layers are about 0.143 meV and -0.955 meV are obtained based on the fitting of the susceptibility above TN, which agree with the results obtained from the ESR measurements. With the help of the strain for tuning the magnetic properties, monolayer CrPS4 may be a promising candidate to explore 2D magnetic semiconductors.

  19. Detection of Intramolecular Charge Transfer and Dynamic Solvation in Eosin B by Femtosecond Two-Dimensional Electronic Spectroscopy

    Science.gov (United States)

    Ghosh, Soumen; Roscioli, Jerome D.; Beck, Warren F.

    2014-06-01

    We have employed 2D electronic photon echo spectroscopy to study intramolecular charge-transfer dynamics in eosin B. After preparation of the first excited singlet state (S_1) with 40-fs excitation pulses at 520 nm, the nitro group (--NO_2) in eosin B undergoes excited state torsional motion towards a twisted intramolecular charge transfer (TICT) state. As the viscosity of the surrounding solvent increases, the charge-transfer rate decreases because the twisting of the --NO_2 group is hindered. These conclusions are supported by the time evolution of the 2D spectrum, which provides a direct measure of the the ground-to-excited-state energy gap time-correlation function, M(t). In comparison to the inertial and diffusive solvation time scales exhibited by eosin Y, which lacks the nitro group, the M(t) function for eosin B exhibits under the same conditions an additional component on the 150-fs timescale that arises from quenching of the S_1 state by crossing to the TICT state. These results indicate that 2D electronic spectroscopy can be used as a sensitive probe of the rate of charge transfer in a molecular system and of the coupling to the motions of the surrounding solvent. (Supported by grant DE-SC0010847 from the Department of Energy, Office of Basic Energy Sciences, Photosynthetic Systems program.)

  20. Design of hybrid two-dimensional and three-dimensional nanostructured arrays for electronic and sensing applications

    Science.gov (United States)

    Ko, Hyunhyub

    This dissertation presents the design of organic/inorganic hybrid 2D and 3D nanostructured arrays via controlled assembly of nanoscale building blocks. Two representative nanoscale building blocks such as carbon nanotubes (one-dimension) and metal nanoparticles (zero-dimension) are the core materials for the study of solution-based assembly of nanostructured arrays. The electrical, mechanical, and optical properties of the assembled nanostructure arrays have been investigated for future device applications. We successfully demonstrated the prospective use of assembled nanostructure arrays for electronic and sensing applications by designing flexible carbon nanotube nanomembranes as mechanical sensors, highly-oriented carbon nanotubes arrays for thin-film transistors, and gold nanoparticle arrays for SERS chemical sensors. In first section, we fabricated highly ordered carbon nanotube (CNT) arrays by tilted drop-casting or dip-coating of CNT solution on silicon substrates functionalized with micropatterned self-assembled monolayers. We further exploited the electronic performance of thin-film transistors based on highly-oriented, densely packed CNT micropatterns and showed that the carrier mobility is largely improved compared to randomly oriented CNTs. The prospective use of Raman-active CNTs for potential mechanical sensors has been investigated by studying the mechano-optical properties of flexible carbon nanotube nanomembranes, which contain freely-suspended carbon nanotube array encapsulated into ultrathin (optical waveguide properties of nano-canals. We demonstrated the ability of this SERS substrate for trace level sensing of nitroaromatic explosives by detecting down to 100 zeptogram (˜330 molecules) of DNT.

  1. Nonlinear theory for axisymmetric self-similar two-dimensional oscillations of electrons in cold plasma with constant proton background

    Science.gov (United States)

    Osherovich, V. A.; Fainberg, J.

    2018-01-01

    We consider simultaneous oscillations of electrons moving both along the axis of symmetry and also in the direction perpendicular to the axis. We derive a system of three nonlinear ordinary differential equations which describe self-similar oscillations of cold electrons in a constant proton density background (np = n0 = constant). These three equations represent an exact class of solutions. For weak nonlinear conditions, the frequency spectra of electric field oscillations exhibit split frequency behavior at the Langmuir frequency ωp0 and its harmonics, as well as presence of difference frequencies at low spectral values. For strong nonlinear conditions, the spectra contain peaks at frequencies with values ωp0(n +m √{2 }) , where n and m are integer numbers (positive and negative). We predict that both spectral types (weak and strong) should be observed in plasmas where axial symmetry may exist. To illustrate possible applications of our theory, we present a spectrum of electric field oscillations observed in situ in the solar wind by the WAVES experiment on the Wind spacecraft during the passage of a type III solar radio burst.

  2. Spin dynamics, electronic, and thermal transport properties of two-dimensional CrPS{sub 4} single crystal

    Energy Technology Data Exchange (ETDEWEB)

    Pei, Q. L.; Luo, X., E-mail: xluo@issp.ac.cn, E-mail: ypsun@issp.ac.cn; Lin, G. T.; Song, J. Y.; Hu, L.; Song, W. H.; Lu, W. J. [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Zou, Y. M.; Yu, L.; Tong, W. [High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei 230031 (China); Sun, Y. P., E-mail: xluo@issp.ac.cn, E-mail: ypsun@issp.ac.cn [High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei 230031 (China); Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093 (China)

    2016-01-28

    2-Dimensional (2D) CrPS{sub 4} single crystals have been grown by the chemical vapor transport method. The crystallographic, magnetic, electronic, and thermal transport properties of the single crystals were investigated by the room-temperature X-ray diffraction, electrical resistivity ρ(T), specific heat C{sub P}(T), and the electronic spin response (ESR) measurements. CrPS{sub 4} crystals crystallize into a monoclinic structure. The electrical resistivity ρ(T) shows a semiconducting behavior with an energy gap E{sub a} = 0.166 eV. The antiferromagnetic transition temperature is about T{sub N} = 36 K. The spin flipping induced by the applied magnetic field is observed along the c axis. The magnetic phase diagram of CrPS{sub 4} single crystal has been discussed. The extracted magnetic entropy at T{sub N} is about 10.8 J/mol K, which is consistent with the theoretical value R ln(2S + 1) for S = 3/2 of the Cr{sup 3+} ion. Based on the mean-field theory, the magnetic exchange constants J{sub 1} and J{sub c} corresponding to the interactions of the intralayer and between layers are about 0.143 meV and −0.955 meV are obtained based on the fitting of the susceptibility above T{sub N}, which agree with the results obtained from the ESR measurements. With the help of the strain for tuning the magnetic properties, monolayer CrPS{sub 4} may be a promising candidate to explore 2D magnetic semiconductors.

  3. Spin dynamics in high-mobility two-dimensional electron systems embedded in GaAs/AlGaAs quantum wells

    Energy Technology Data Exchange (ETDEWEB)

    Griesbeck, Michael

    2012-11-22

    Since many years there has been great effort to explore the spin dynamics in low-dimensional electron systems embedded in GaAs/AlGaAs based heterostructures for the purpose of quantum computation and spintronics applications. Advances in technology allow for the design of high quality and well-defined two-dimensional electron systems (2DES), which are perfectly suited for the study of the underlying physics that govern the dynamics of the electron spin system. In this work, spin dynamics in high-mobility 2DES is studied by means of the all-optical time-resolved Kerr/Faraday rotation technique. In (001)-grown 2DES, a strong in-plane spin dephasing anisotropy is studied, resulting from the interference of comparable Rashba and Dresselhaus contributions to the spin-orbit field (SOF). The dependence of this anisotropy on parameters like the confinement length of the 2DES, the sample temperature, as well as the electron density is demonstrated. Furthermore, coherent spin dynamics of an ensemble of ballistically moving electrons is studied without and within an applied weak magnetic field perpendicular to the sample plane, which forces the electrons to move on cyclotron orbits. Finally, strongly anisotropic spin dynamics is investigated in symmetric (110)-grown 2DES, using the resonant spin amplification method. Here, extremely long out-of-plane spin dephasing times can be achieved, in consequence of the special symmetry of the Dresselhaus SOF.

  4. Effect of impurity doping on tunneling conductance in AB-stacked bi-layer graphene: A tight-binding study

    Energy Technology Data Exchange (ETDEWEB)

    Rout, G. C., E-mail: siva1987@iopb.res.in, E-mail: skp@iopb.res.in, E-mail: gcr@iopb.res.in [Physics Enclave, Plot No-664/4825, Lane-4A, Shree Vihar, Bhubaneswar-751031, Odisha (India); Sahu, Sivabrata [School of Applied Sciences (Physics), KIIT University, Bhubaneswar-751024, Odisha (India); Panda, S. K. [K.D. Science College, Pochilima, Hinjilicut,Pin-761101 Ganjam, Orissa (India)

    2016-04-13

    We report here a microscopic tight-binding model calculation for AB-stacked bilayer graphene in presence of biasing potential between the two layers and the impurity effects to study the evolution of the total density of states with special emphasis on opening of band gap near Dirac point. We have calculated the electron Green’s functions for both the A and B sub-lattices by Zubarev technique. The imaginary part of the Green’s function gives the partial and total density of states of electrons. The density of states are computed numerically for 1000 × 1000 grid points of the electron momentum. The evolution of the opening of band gap near van-Hove singularities as well as near Dirac point is investigated by varying the different interlayer hoppings and the biasing potentials. The inter layer hopping splits the density of states at van-Hove singularities and produces a V-shaped gap near Dirac point. Further the biasing potential introduces a U shaped gap near Dirac point with a density minimum at the applied potential(i.e. at V/2).

  5. Effect of impurity doping on tunneling conductance in AB-stacked bi-layer graphene: A tight-binding study

    International Nuclear Information System (INIS)

    Rout, G. C.; Sahu, Sivabrata; Panda, S. K.

    2016-01-01

    We report here a microscopic tight-binding model calculation for AB-stacked bilayer graphene in presence of biasing potential between the two layers and the impurity effects to study the evolution of the total density of states with special emphasis on opening of band gap near Dirac point. We have calculated the electron Green’s functions for both the A and B sub-lattices by Zubarev technique. The imaginary part of the Green’s function gives the partial and total density of states of electrons. The density of states are computed numerically for 1000 × 1000 grid points of the electron momentum. The evolution of the opening of band gap near van-Hove singularities as well as near Dirac point is investigated by varying the different interlayer hoppings and the biasing potentials. The inter layer hopping splits the density of states at van-Hove singularities and produces a V-shaped gap near Dirac point. Further the biasing potential introduces a U shaped gap near Dirac point with a density minimum at the applied potential(i.e. at V/2).

  6. Edge electron density profiles and fluctuations measured by two-dimensional beam emission spectroscopy in the KSTAR

    Energy Technology Data Exchange (ETDEWEB)

    Nam, Y. U., E-mail: yunam@nfri.re.kr; Wi, H. M. [National Fusion Research Institute, Daejeon (Korea, Republic of); Zoletnik, S.; Lampert, M. [Wigner RCP Institute for Particle and Nuclear Physics, Budapest (Hungary); Kovácsik, Ákos [Institute of Nuclear Techniques, Budapest Technical University, Budapest (Hungary)

    2014-11-15

    Beam emission spectroscopy (BES) system in Korea Superconducting Tokamak Advanced Research (KSTAR) has recently been upgraded. The background intensity was reduced from 30% to 2% by suppressing the stray lights. This allows acquisition of the relative electron density profiles on the plasma edge without background subtraction from the beam power modulation signals. The KSTAR BES system has its spatial resolution of 1 cm, the temporal resolution of 2 MHz, and a total 32 channel (8 radial × 4 poloidal) avalanche photo diode array. Most measurements were done on the plasma edge, r/a ∼ 0.9, with 8 cm radial measurement width that covers the pedestal range. High speed density profile measurements reveal temporal behaviors of fast transient events, such as the precursors of edge localized modes and the transitions between confinement modes. Low background level also allows analysis of the edge density fluctuation patterns with reduced background fluctuations. Propagation of the density structures can be investigated by comparing the phase delays between the spatially distributed channels.

  7. Unified interpretation of exciplex formation and marcus electron transfer on the basis of two-dimensional free energy surfaces.

    Science.gov (United States)

    Murata, Shigeo; Tachiya, M

    2007-09-27

    The mechanism of exciplex formation proposed in a previous paper has been refined to show how exciplex formation and Marcus electron transfer (ET) in fluorescence quenching are related to each other. This was done by making simple calculations of the free energies of the initial (DA*) and final (D+A-) states of ET. First it was shown that the decrease in D-A distance can induce intermolecular ET even in nonpolar solvents where solvent orientational polarization is absent, and that it leads to exciplex formation. This is consistent with experimental results that exciplex is most often observed in nonpolar solvents. The calculation was then extended to ET in polar solvents where the free energies are functions of both D-A distance and solvent orientational polarization. This enabled us to discuss both exciplex formation and Marcus ET in the same D-A pair and solvent on the basis of 2-dimensional free energy surfaces. The surfaces contain more information about the rates of these reactions, the mechanism of fluorescence quenching by ET, etc., than simple reaction schemes. By changing the parameters such as the free energy change of reaction, solvent dielectric constants, etc., one can construct the free energy surfaces for various systems. The effects of free energy change of reaction and of solvent polarity on the mechanism and relative importance of exciplex formation and Marcus ET in fluorescence quenching can be well explained. The free energy surface will also be useful for discussion of other phenomena related to ET reactions.

  8. Two-dimensional flexible nanoelectronics

    Science.gov (United States)

    Akinwande, Deji; Petrone, Nicholas; Hone, James

    2014-12-01

    2014/2015 represents the tenth anniversary of modern graphene research. Over this decade, graphene has proven to be attractive for thin-film transistors owing to its remarkable electronic, optical, mechanical and thermal properties. Even its major drawback--zero bandgap--has resulted in something positive: a resurgence of interest in two-dimensional semiconductors, such as dichalcogenides and buckled nanomaterials with sizeable bandgaps. With the discovery of hexagonal boron nitride as an ideal dielectric, the materials are now in place to advance integrated flexible nanoelectronics, which uniquely take advantage of the unmatched portfolio of properties of two-dimensional crystals, beyond the capability of conventional thin films for ubiquitous flexible systems.

  9. The band gap of II-Vi ternary alloys in a tight-binding description

    Energy Technology Data Exchange (ETDEWEB)

    Olguin, Daniel; Blanquero, Rafael [Instituto Politecnico Nacional, Mexico, D.F (Mexico); De Coss, Romeo [Instituto Politecnico Nacional, Yucatan (Mexico)

    2001-02-01

    We present tight-binding calculations for the band gap of II-Vi pseudobinary ternary alloys. We use an sp{sup 3} s* tight-binding Hamiltonian which include spin-orbit coupling. The band gap composition dependence is calculated using a extended version of the virtual crystal approximation, which introduce an empirical correction factor that takes into account the non-linear dependence of the band gap with the composition. The results compare quite well with the experimental data, both for the ternary alloys with wide band gap and for the narrow band gap ones. [Spanish] Presentamos el calculo de la banda de energia prohibida de aleaciones ternarias de compuestos II-VI. El calculo, que incluye interaccion espin-orbita, se hace con el metodo de enlace fuerte, utilizando una base ortogonal de cinco orbitales atomicos por atomo (sp{sup 3} s*), en conjunto con la aproximacion del cristal virtual. En la aproximacion del cristal virtual, incluimos un factor de correccion que toma en cuenta la no linealidad de la banda de energia prohibida como funcion de la concentracion. Con esta correccion nuestros resultados reproducen aceptablemente los datos experimentales hallados en la literatura.

  10. DFT and two-dimensional correlation analysis methods for evaluating the Pu3+–Pu4+ electronic transition of plutonium-doped zircon

    International Nuclear Information System (INIS)

    Bian, Liang; Dong, Fa-qin; Song, Mian-xin; Dong, Hai-liang; Li, Wei-Min; Duan, Tao; Xu, Jin-bao; Zhang, Xiao-yan

    2015-01-01

    Highlights: • Effect of Pu f-shell electron on the electronic property of zircon is calculated via DFT and 2D-CA techniques. • Reasons of Pu f-shell electron influencing on electronic properties are systematically discussed. • Phase transitions are found at two point 2.8 mol% and 7.5 mol%. - Abstract: Understanding how plutonium (Pu) doping affects the crystalline zircon structure is very important for risk management. However, so far, there have been only a very limited number of reports of the quantitative simulation of the effects of the Pu charge and concentration on the phase transition. In this study, we used density functional theory (DFT), virtual crystal approximation (VCA), and two-dimensional correlation analysis (2D-CA) techniques to calculate the origins of the structural and electronic transitions of Zr 1−c Pu c SiO 4 over a wide range of Pu doping concentrations (c = 0–10 mol%). The calculations indicated that the low-angular-momentum Pu-f xy -shell electron excites an inner-shell O-2s 2 orbital to create an oxygen defect (V O-s ) below c = 2.8 mol%. This oxygen defect then captures a low-angular-momentum Zr-5p 6 5s 2 electron to form an sp hybrid orbital, which exhibits a stable phase structure. When c > 2.8 mol%, each accumulated V O-p defect captures a high-angular-momentum Zr-4d z electron and two Si-p z electrons to create delocalized Si 4+ → Si 2+ charge disproportionation. Therefore, we suggest that the optimal amount of Pu cannot exceed 7.5 mol% because of the formation of a mixture of ZrO 8 polyhedral and SiO 4 tetrahedral phases with the orientation (10-1). This study offers new perspective on the development of highly stable zircon-based solid solution materials

  11. Theoretical evaluation of two dimensional electron gas characteristics of quaternary AlxInyGa1-x-yN/GaN hetero-junctions

    Science.gov (United States)

    Rahbardar Mojaver, Hassan; Manouchehri, Farzin; Valizadeh, Pouya

    2016-04-01

    The two dimensional electron gas (2DEG) characteristics of gated metal-face wurtzite AlInGaN/GaN hetero-junctions including positions of subband energy levels, fermi energy level, and the 2DEG concentration as functions of physical and compositional properties of the hetero-junction (i.e., barrier thickness and metal mole-fractions) are theoretically evaluated using the variational method. The calculated values of the 2DEG concentration are in good agreement with the sparsely available experimental data reported in the literature. According to our simulation results, a considerable shift in the positive direction of threshold voltage of AlInGaN/GaN hetero-junction field-effect transistors can be achieved by engineering both the spontaneous and the piezoelectric polarizations using a quaternary AlInGaN barrier-layer of appropriate mole-fractions.

  12. STM/STS Measurements of Two-Dimensional Electronic States in Magnetic Fields at Epitaxially Grown InAs(111)A Surfaces

    International Nuclear Information System (INIS)

    Niimi, Y; Kanisawa, K; Kojima, H; Kambara, H; Hirayama, Y; Tarucha, S; Fukuyama, Hiroshi

    2007-01-01

    The local density of states (LDOS) at the epitaxially grown InAs surface on a GaAs substrate was studied at very low temperatures in magnetic fields up to 6 T by scanning tunneling microscopy and spectroscopy. We observed a series of peaks, associated with Landau quantization of the two-dimensional electron system (2DES), in the tunnel spectra just above the subband energy (-80 meV) of the 2DES. The intervals between the peaks are consistent with the estimation from the effective mass of the 2DES at the InAs surface. In a wider energy range, another type of oscillation which was independent of magnetic field was also observed. This oscillation can be explained by the energy dependence of the transmission probability of the tunneling current through the Schottky barrier formed at the interface between the InAs film and GaAs substrate

  13. Suppressed carrier density for the patterned high mobility two-dimensional electron gas at γ-Al2O3/SrTiO3 heterointerfaces

    DEFF Research Database (Denmark)

    Niu, Wei; Gan, Yulin; Christensen, Dennis Valbjørn

    2017-01-01

    The two-dimensional electron gas (2DEG) at the non-isostructural interface between spinel γ-Al2O3 and perovskite SrTiO3 is featured by a record electron mobility among complex oxide interfaces in addition to a high carrier density up to the order of 1015 cm-2. Herein, we report on the patterning...... is found to be approximately 3×1013 cm-2, much lower than that of the unpatterned sample (~1015 cm-2). Remarkably, a high electron mobility of approximately 3,600 cm2V-1s-1 was obtained at low temperatures for the patterned 2DEG at a carrier density of ~ 7×1012 cm-2, which exhibits clear Shubnikov-de Hass...... quantum oscillations. The patterned high-mobility 2DEG at the γ-Al2O3/SrTiO3 interface paves the way for the design and application of spinel/perovskite interfaces for high-mobility all-oxide electronic devic...

  14. Reversible and nonvolatile ferroelectric control of two-dimensional electronic transport properties of ZrCuSiAs-type copper oxyselenide thin films with a layered structure

    Science.gov (United States)

    Zhao, Xu-Wen; Gao, Guan-Yin; Yan, Jian-Min; Chen, Lei; Xu, Meng; Zhao, Wei-Yao; Xu, Zhi-Xue; Guo, Lei; Liu, Yu-Kuai; Li, Xiao-Guang; Wang, Yu; Zheng, Ren-Kui

    2018-05-01

    Copper-based ZrCuSiAs-type compounds of LnCuChO (Ln =Bi and lanthanides, Ch =S , Se, Te) with a layered crystal structure continuously attract worldwide attention in recent years. Although their high-temperature (T ≥ 300 K) electrical properties have been intensively studied, their low-temperature electronic transport properties are little known. In this paper, we report the integration of ZrCuSiAs-type copper oxyselenide thin films of B i0.94P b0.06CuSeO (BPCSO) with perovskite-type ferroelectric Pb (M g1 /3N b2 /3 ) O3-PbTi O3 (PMN-PT) single crystals in the form of ferroelectric field effect devices that allow us to control the electronic properties (e.g., carrier density, magnetoconductance, dephasing length, etc.) of BPCSO films in a reversible and nonvolatile manner by polarization switching at room temperature. Combining ferroelectric gating and magnetotransport measurements with the Hikami-Larkin-Nagaoka theory, we demonstrate two-dimensional (2D) electronic transport characteristics and weak antilocalization effect as well as strong carrier-density-mediated competition between weak antilocalization and weak localization in BPCSO films. Our results show that ferroelectric gating using PMN-PT provides an effective and convenient approach to probe the carrier-density-related 2D electronic transport properties of ZrCuSiAs-type copper oxyselenide thin films.

  15. Two-dimensional calculus

    CERN Document Server

    Osserman, Robert

    2011-01-01

    The basic component of several-variable calculus, two-dimensional calculus is vital to mastery of the broader field. This extensive treatment of the subject offers the advantage of a thorough integration of linear algebra and materials, which aids readers in the development of geometric intuition. An introductory chapter presents background information on vectors in the plane, plane curves, and functions of two variables. Subsequent chapters address differentiation, transformations, and integration. Each chapter concludes with problem sets, and answers to selected exercises appear at the end o

  16. Two-dimensional models

    International Nuclear Information System (INIS)

    Schroer, Bert; Freie Universitaet, Berlin

    2005-02-01

    It is not possible to compactly review the overwhelming literature on two-dimensional models in a meaningful way without a specific viewpoint; I have therefore tacitly added to the above title the words 'as theoretical laboratories for general quantum field theory'. I dedicate this contribution to the memory of J. A. Swieca with whom I have shared the passion of exploring 2-dimensional models for almost one decade. A shortened version of this article is intended as a contribution to the project 'Encyclopedia of mathematical physics' and comments, suggestions and critical remarks are welcome. (author)

  17. Visualization of Excitonic Structure in the Fenna-Matthews-Olson Photosynthetic Complex by Polarization-Dependent Two-Dimensional Electronic Spectroscopy

    International Nuclear Information System (INIS)

    Fleming, Graham; Read, Elizabeth L.; Schlau-Cohen, Gabriela S.; Engel, Gregory S.; Wen, Jianzhong; Blankenship, Robert E.; Fleming, Graham R.

    2008-01-01

    Photosynthetic light-harvesting proceeds by the collection and highly efficient transfer of energy through a network of pigment-protein complexes. Inter-chromophore electronic couplings and interactions between pigments and the surrounding protein determine energy levels of excitonic states and dictate the mechanism of energy flow. The excitonic structure (orientation of excitonic transition dipoles) of pigment-protein complexes is generally deduced indirectly from x-ray crystallography in combination with predictions of transition energies and couplings in the chromophore site basis. Here, we demonstrate that coarse-grained excitonic structural information in the form of projection angles between transition dipole moments can be obtained from polarization-dependent two-dimensional electronic spectroscopy of an isotropic sample, particularly when the nonrephasing or free polarization decay signal rather than the photon echo signal is considered. The method provides an experimental link between atomic and electronic structure and accesses dynamical information with femtosecond time resolution. In an investigation of the Fenna-Matthews-Olson complex from green sulfur bacteria, energy transfer connecting two particular exciton states in the protein is isolated as being the primary contributor to a cross peak in the nonrephasing 2D spectrum at 400 fs under a specific sequence of polarized excitation pulses. The results suggest the possibility of designing experiments using combinations of tailored polarization sequences to separate and monitor individual relaxation pathways

  18. Electronic structure and orientation relationship of Li nanoclusters embedded in MgO studied by depth-selective positron annihilation two-dimensional angular correlation

    Science.gov (United States)

    Falub, C. V.; Mijnarends, P. E.; Eijt, S. W.; van Huis, M. A.; van Veen, A.; Schut, H.

    2002-08-01

    Quantum-confined positrons are sensitive probes for determining the electronic structure of nanoclusters embedded in materials. In this work, a depth-selective positron annihilation 2D-ACAR (two-dimensional angular correlation of annihilation radiation) method is used to determine the electronic structure of Li nanoclusters formed by implantation of 1016-cm-2 30-keV 6Li ions in MgO (100) and (110) crystals and by subsequent annealing at 950 K. Owing to the difference between the positron affinities of lithium and MgO, the Li nanoclusters act as quantum dots for positrons. 2D-ACAR distributions for different projections reveal a semicoherent fitting of the embedded metallic Li nanoclusters to the host MgO lattice. Ab initio Korringa-Kohn-Rostoker calculations of the momentum density show that the anisotropies of the experimental distributions are consistent with an fcc crystal structure of the Li nanoclusters. The observed reduction of the width of the experimental 2D-ACAR distribution is attributed to positron trapping in vacancies associated with Li clusters. This work proposes a method for studying the electronic structure of metallic quantum dots embedded in an insulating material.

  19. Simulating signatures of two-dimensional electronic spectra of the Fenna-Matthews-Olson complex: By using a numerical path integral

    International Nuclear Information System (INIS)

    Liang, Xian-Ting

    2014-01-01

    A framework for simulating electronic spectra from photon-echo experiments is constructed by using a numerical path integral technique. This method is non-Markovian and nonperturbative and, more importantly, is not limited by a fixed form of the spectral density functions of the environment. Next, a two-dimensional (2D) third-order electronic spectrum of a dimer system is simulated. The spectrum is in agreement with the experimental and theoretical results previously reported [for example, M. Khalil, N. Demirdöven, and A. Tokmakoff, Phys. Rev. Lett. 90, 047401 (2003)]. Finally, a 2D third-order electronic spectrum of the Fenna-Matthews-Olson (FMO) complex is simulated by using the Debye, Ohmic, and Adolphs and Renger spectral density functions. It is shown that this method can clearly produce the spectral signatures of the FMO complex by using only the Adolphs and Renger spectral density function. Plots of the evolution of the diagonal and cross-peaks show that they are oscillating with the population time

  20. Two-dimensional ferroelectrics

    Energy Technology Data Exchange (ETDEWEB)

    Blinov, L M; Fridkin, Vladimir M; Palto, Sergei P [A.V. Shubnikov Institute of Crystallography, Russian Academy of Sciences, Moscow, Russian Federaion (Russian Federation); Bune, A V; Dowben, P A; Ducharme, Stephen [Department of Physics and Astronomy, Behlen Laboratory of Physics, Center for Materials Research and Analysis, University of Nebraska-Linkoln, Linkoln, NE (United States)

    2000-03-31

    The investigation of the finite-size effect in ferroelectric crystals and films has been limited by the experimental conditions. The smallest demonstrated ferroelectric crystals had a diameter of {approx}200 A and the thinnest ferroelectric films were {approx}200 A thick, macroscopic sizes on an atomic scale. Langmuir-Blodgett deposition of films one monolayer at a time has produced high quality ferroelectric films as thin as 10 A, made from polyvinylidene fluoride and its copolymers. These ultrathin films permitted the ultimate investigation of finite-size effects on the atomic thickness scale. Langmuir-Blodgett films also revealed the fundamental two-dimensional character of ferroelectricity in these materials by demonstrating that there is no so-called critical thickness; films as thin as two monolayers (1 nm) are ferroelectric, with a transition temperature near that of the bulk material. The films exhibit all the main properties of ferroelectricity with a first-order ferroelectric-paraelectric phase transition: polarization hysteresis (switching); the jump in spontaneous polarization at the phase transition temperature; thermal hysteresis in the polarization; the increase in the transition temperature with applied field; double hysteresis above the phase transition temperature; and the existence of the ferroelectric critical point. The films also exhibit a new phase transition associated with the two-dimensional layers. (reviews of topical problems)

  1. Tight-binding analysis of Si and GaAs ultrathin bodies with subatomic wave-function resolution

    Science.gov (United States)

    Tan, Yaohua P.; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy B.; Klimeck, Gerhard

    2015-08-01

    Empirical tight-binding (ETB) methods are widely used in atomistic device simulations. Traditional ways of generating the ETB parameters rely on direct fitting to bulk experiments or theoretical electronic bands. However, ETB calculations based on existing parameters lead to unphysical results in ultrasmall structures like the As-terminated GaAs ultrathin bodies (UTBs). In this work, it is shown that more transferable ETB parameters with a short interaction range can be obtained by a process of mapping ab initio bands and wave functions to ETB models. This process enables the calibration of not only the ETB energy bands but also the ETB wave functions with corresponding ab initio calculations. Based on the mapping process, ETB models of Si and GaAs are parameterized with respect to hybrid functional calculations. Highly localized ETB basis functions are obtained. Both the ETB energy bands and wave functions with subatomic resolution of UTBs show good agreement with the corresponding hybrid functional calculations. The ETB methods can then be used to explain realistically extended devices in nonequilibrium that cannot be tackled with ab initio methods.

  2. Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding.

    Science.gov (United States)

    Mortazavi, Majid; Brandenburg, Jan Gerit; Maurer, Reinhard J; Tkatchenko, Alexandre

    2018-01-18

    Accurate prediction of structure and stability of molecular crystals is crucial in materials science and requires reliable modeling of long-range dispersion interactions. Semiempirical electronic structure methods are computationally more efficient than their ab initio counterparts, allowing structure sampling with significant speedups. We combine the Tkatchenko-Scheffler van der Waals method (TS) and the many-body dispersion method (MBD) with third-order density functional tight-binding (DFTB3) via a charge population-based method. We find an overall good performance for the X23 benchmark database of molecular crystals, despite an underestimation of crystal volume that can be traced to the DFTB parametrization. We achieve accurate lattice energy predictions with DFT+MBD energetics on top of vdW-inclusive DFTB3 structures, resulting in a speedup of up to 3000 times compared with a full DFT treatment. This suggests that vdW-inclusive DFTB3 can serve as a viable structural prescreening tool in crystal structure prediction.

  3. Bandstructure modulation for Si-h and Si-g nanotubes in a transverse electric field: Tight binding approach

    Science.gov (United States)

    Chegel, Raad; Behzad, Somayeh

    2013-11-01

    We have investigated the electronic properties of SiNTs, under the external electric field, using Tight Binding (TB) approximation. It was found that the energy levels, energy gaps, and density of states (DOS) strongly depend on the electric field strength. The large electric strength leads to coupling the neighbor subbands and induce destruction of subband degeneracy, increase of low-energy states, and strong modulation of energy gap which these effects reflect in the DOS spectrum. It has been shown that, the band gap reduction of Si g-NTs is linearly proportional to the electric field strength. The band gap variation for Si h-NTs increases first and later decreases (Metallic) or first remains constant and then decreases (semiconductor). Also we show that the larger diameter tubes are more sensitive to the field strength than smaller ones. The semiconducting metallic transition or vice versa can be achieved through an increasing of applied fields. Number and position of peaks in DOS spectrum are dependent on electric field strength.

  4. A high-mobility two-dimensional electron gas at the spinel/perovskite interface of γ-Al2O3/SrTiO3

    DEFF Research Database (Denmark)

    Chen, Yunzhong; Bovet, N.; Trier, Felix

    2013-01-01

    The discovery of two-dimensional electron gases at the heterointerface between two insulating perovskite-type oxides, such as LaAlO3 and SrTiO3, provides opportunities for a new generation of all-oxide electronic devices. Key challenges remain for achieving interfacial electron mobilities much...

  5. Improving density functional tight binding predictions of free energy surfaces for peptide condensation reactions in solution

    Science.gov (United States)

    Kroonblawd, Matthew; Goldman, Nir

    First principles molecular dynamics using highly accurate density functional theory (DFT) is a common tool for predicting chemistry, but the accessible time and space scales are often orders of magnitude beyond the resolution of experiments. Semi-empirical methods such as density functional tight binding (DFTB) offer up to a thousand-fold reduction in required CPU hours and can approach experimental scales. However, standard DFTB parameter sets lack good transferability and calibration for a particular system is usually necessary. Force matching the pairwise repulsive energy term in DFTB to short DFT trajectories can improve the former's accuracy for chemistry that is fast relative to DFT simulation times (Contract DE-AC52-07NA27344.

  6. Improving Density Functional Tight Binding Predictions of Free Energy Surfaces for Slow Chemical Reactions in Solution

    Science.gov (United States)

    Kroonblawd, Matthew; Goldman, Nir

    2017-06-01

    First principles molecular dynamics using highly accurate density functional theory (DFT) is a common tool for predicting chemistry, but the accessible time and space scales are often orders of magnitude beyond the resolution of experiments. Semi-empirical methods such as density functional tight binding (DFTB) offer up to a thousand-fold reduction in required CPU hours and can approach experimental scales. However, standard DFTB parameter sets lack good transferability and calibration for a particular system is usually necessary. Force matching the pairwise repulsive energy term in DFTB to short DFT trajectories can improve the former's accuracy for reactions that are fast relative to DFT simulation times (Contract DE-AC52-07NA27344.

  7. Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids.

    Science.gov (United States)

    Addicoat, Matthew A; Stefanovic, Ryan; Webber, Grant B; Atkin, Rob; Page, Alister J

    2014-10-14

    Density functional tight binding (DFTB), which is ∼100-1000 times faster than full density functional theory (DFT), has been used to simulate the structure and properties of protic ionic liquid (IL) ions, clusters of ions and the bulk liquid. Proton affinities for a wide range of IL cations and anions determined using DFTB generally reproduce G3B3 values to within 5-10 kcal/mol. The structures and thermodynamic stabilities of n -alkyl ammonium nitrate clusters (up to 450 quantum chemical atoms) predicted with DFTB are in excellent agreement with those determined using DFT. The IL bulk structure simulated using DFTB with periodic boundary conditions is in excellent agreement with published neutron diffraction data.

  8. Physics Colloquium - Tight-binding in a new light: Photons in optical lattices

    CERN Multimedia

    Ecole de Physique - Université de Genève

    2011-01-01

    Geneva University Physics Department 24, Quai Ernest Ansermet CH-1211 Geneva 4   Lundi 21 mars 2011, 17h00 Ecole de Physique, Auditoire Stueckelberg Tight-binding in a new light: Photons in optical lattices Dr. Niels Madsen Department of Physics, Swansea University, Singleton Park, Swansea, United Kingdom   Antihydrogen, the bound state of an antiproton and a positron, has been produced at low energies at CERN (the European Organization for Nuclear Research) since 2002. Antihydrogen is of interest for use in a precision test of nature's fundamental symmetries. The charge conjugation/parity/time reversal (CPT) theorem, a crucial part of the foundation of the standard model of elementary particles and interactions, demands that hydrogen and antihydrogen have the same spectrum. Given the current experimental precision of measurements on the hydrogen atom, subjecting antihydrogen to rigorous spectroscopic examination would constitute a compelling, model-independent test of CPT. Antihydrogen co...

  9. Prediction of a mobile two-dimensional electron gas at the LaSc O3 /BaSn O3 (001) interface

    Science.gov (United States)

    Paudel, Tula R.; Tsymbal, Evgeny Y.

    2017-12-01

    Two-dimensional electron gases (2DEG) at oxide interfaces, such as LaAl O3 /SrTi O3 (001), have aroused significant interest due to their high carrier density (˜1014c m-2 ) and strong lateral confinement (˜1 nm). However, these 2DEGs are normally hosted by the weakly dispersive and degenerate d bands (e.g., Ti -3 d bands), which are strongly coupled to the lattice, causing mobility of such 2DEGs to be relatively low at room temperature (˜1 c m2/Vs ). Here, we propose using oxide host materials with the conduction bands formed from s electrons to increase carrier mobility and soften its temperature dependence. Using first-principles density functional theory calculations, we investigate LaSc O3 /BaSn O3 (001) heterostructure and as a model system, where the conduction band hosts the s -like carriers. We find that the polar discontinuity at this interface leads to electronic reconstruction resulting in the formation of the 2DEG at this interface. The conduction electrons reside in the highly dispersive Sn -5 s bands, which have a large band width and a low effective mass. The predicted 2DEG is expected to be highly mobile even at room temperature due to the reduced electron-phonon scattering via the inter-band scattering channel. A qualitatively similar behavior is predicted for a doped BaSn O3 , where a monolayer of BaO is replaced with LaO. We anticipate that the quantum phenomena associated with these 2DEGs to be more pronounced owing to the high mobility of the carriers.

  10. Two-dimensional distribution of electron temperature in ergodic layer of LHD measured from line intensity ratio of CIV and NeVIII

    International Nuclear Information System (INIS)

    Wang, Erhui; Morita, Shigeru; Goto, Motoshi; Murakami, Izumi; Oishi, Tetsutarou; Dong, Chunfeng

    2013-01-01

    Two-dimensional distribution of impurity lines emitted from ergodic layer with stochastic magnetic field lines in Large Helical Device (LHD) has been observed using a space-resolved extreme ultraviolet (EUV) spectrometer. The two-dimensional electron temperature distribution in the ergodic layer is successfully measured using the line intensity ratio of Li-like NeVIII 2s-3p ( 2 S 1/2 - 2 P 3/2 : 88.09 Å, 2 S 1/2 - 2 P 1/2 : 88.13 Å) to 2p-3s ( 2 P 1/2 - 2 S 1/2 : 102.91 Å, 2 P 3/2 - 2 S 1/2 : 103.09 Å) transitions emitted from radial location near Last Closed Flux Surface (LCFS). The intensity ratio analyzed with ADAS code shows no dependence on the electron density below 10 14 cm -3 . The result indicates a little higher temperature, i.e., 220 eV, in the poloidal location at high-field side near helical coils called O-point compared to the temperature near X-point, i.e., 170 eV. The electron temperature profile is also measured at the edge boundary of ergodic layer using the line intensity ratio of Li-like CIV 2p-3d ( 2 P 1/2 - 2 D 3/2 : 384.03 Å, 2 P 3/2 - 2 D 5/2 : 384.18 Å) to 2p-3s ( 2 P 1/2 - 2 S 1/2 : 419.53 Å, 2 P 3/2 - 2 S 1/2 : 419.71 Å) transitions. The intensity ratios analyzed with CHIANTI, ADAS and T.Kawachi codes show a slightly higher temperature near O-point, i.e., 25 eV for CHIANTI, 21 eV for ADAS and 11 eV for T.Kawachi's codes, compared to the temperature at X-point, i.e., 15 - 21 eV for CHIANTI, 9 - 15 eV for ADAS and 6 - 9 eV for T.Kawachi codes. It suggests that the transport coefficient in the ergodic layer is varied with three-dimensional structure. (author)

  11. Exact Landau levels in two-dimensional electron systems with Rashba and Dresselhaus spin-orbit interactions in a perpendicular magnetic field

    International Nuclear Information System (INIS)

    Zhang Degang

    2006-01-01

    We study a two-dimensional electron system in the presence of both Rashba and Dresselhaus spin-orbit interactions in a perpendicular magnetic field. Defining two suitable boson operators and using the unitary transformations we are able to obtain the exact Landau levels in the range of all the parameters. When the strengths of the Rashba and Dresselhaus spin-orbit interactions are equal, a new analytical solution for the vanishing Zeeman energy is found, where the orbital and spin wavefunctions of the electron are separated. It is also shown that in this case the Zeeman and spin-orbit splittings are independent of the Landau level index n. Due to the Zeeman energy, new crossing between the eigenstates vertical bar n, k, s = 1, σ) and vertical bar n + 1, k, s' = -1, σ') is produced at a certain magnetic field for larger Rashba spin-orbit coupling. This degeneracy leads to a resonant spin Hall conductance if it happens at the Fermi level. (letter to the editor)

  12. A closed-form solution for the two-dimensional Fokker-Planck equation for electron transport in the range of Compton Effect

    Energy Technology Data Exchange (ETDEWEB)

    Rodriguez, B.D.A. [Universidade Federal Rio Grande do Sul, Programa de Pos-Graduacao em Engenharia Mecanica, Rua Portuguesa 218/304, 90650-12 Porto Alegre, RS (Brazil)], E-mail: barbara.arodriguez@gmail.com; Vilhena, M.T. [Universidade Federal Rio Grande do Sul, Departamento de Matematica Pura e Aplicada, Porto Alegre, RS (Brazil)], E-mail: vilhena@mat.ufrgs.br; Borges, V. [Universidade Federal Rio Grande do Sul, Programa de Pos-Graduacao em Engenharia Mecanica, Rua Portuguesa 218/304, 90650-12 Porto Alegre, RS (Brazil)], E-mail: borges@ufrgs.br; Hoff, G. [Pontificia Universidade Catolica do Rio Grande do Sul, Faculdade de Fisica, Porto Alegre, RS (Brazil)], E-mail: hoff@pucrs.br

    2008-05-15

    In this paper we solve the Fokker-Planck (FP) equation, an alternative approach for the Boltzmann transport equation for charged particles in a rectangular domain. To construct the solution we begin applying the P{sub N} approximation in the angular variable and the Laplace Transform in the x-variable, thus obtaining a first order linear differential equation in y-variable, which the solution is straightforward. The angular flux of electrons and the parameters of the medium are used for the calculation of the energy deposited by the secondary electrons generated by Compton Effect. The remaining effects will not be taken into account. The results will be presented under absorbed energy form in several points of interested. We present numerical simulations and comparisons with results obtained by using Geant4 (version 8) program which applies the Monte Carlo's technique to low energy libraries for a two-dimensional problem assuming the screened Rutherford differential scattering cross-section.

  13. Oxygen vacancy induced two-dimensional electron system in disordered-crystalline LaAlO{sub 3}/KTaO{sub 3} heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Zapf, Michael; Gabel, Judith; Scheiderer, Philipp; Dudy, Lenart; Sing, Michael; Claessen, Ralph [Physikalisches Institut and Roentgen Center for Complex Material Systems (RCCM), Universitaet Wuerzburg (Germany); Schlueter, Christoph; Lee, Tien-Lin [Diamond Light Source Ltd., Didcot (United Kingdom)

    2016-07-01

    Two-dimensional electron systems (2DESs) in oxide heterostructures based on SrTiO{sub 3} are considered to be a promising platform for future microelectronic technology. A variety of interesting properties such as ferromagnetism, resistive switching and superconductivity are linked to interfacial n-doping involving oxygen vacancies. The introduction of a high Z-cation with large spin-orbit coupling like Ta offers an exciting new parameter. We report on a new oxygen vacancy induced 2DES located at the interface of disordered LaAlO{sub 3} and crystalline KTaO{sub 3}, which exhibits remarkably high electron mobilities and charge carrier concentrations. The number of charge carriers can be readily manipulated by the film thickness and irradiation with intense X-rays. Our synchrotron-based hard X-ray photoemission experiments provide a direct probe of the Ta 5d charge carriers at the buried interface to obtain information on the charge carrier density, its depth distribution, and the band structure.

  14. Scattering times in the two-dimensional electron gas of AlxGa1-xN/AlN/GaN heterostructures

    International Nuclear Information System (INIS)

    Han Xiuxun; Honda, Yoshio; Narita, Tetsuo; Yamaguchi, Masahito; Sawaki, Nobuhiko; Tanaka, Tooru; Guo Qixin; Nishio, Mitsushiro

    2009-01-01

    Low-field Hall and Shubnikov-de Haas (SdH) measurements were performed on two-dimensional electron gas of Al 0.24 Ga 0.76 N/GaN and Al 0.24 Ga 0.76 N/AlN/GaN heterostructures at a low temperature. A dramatic improvement in electron mobility is observed in Al 0.24 Ga 0.76 N/AlN/GaN heterostructures with 1 and 2 nm thick AlN interlayers. A further increase in the AlN thickness degrades the transport behaviour. Transport and quantum scattering times were derived from the corresponding Hall mobility and the oscillatory part of the SdH signal. The ratio of the transport scattering time and the quantum scattering time increases from 3.87 in the heterostructure without the AlN interlayer to 14.34 with the 1 nm AlN interlayer and to 12.45 with the 2 nm AlN interlayer. A modified scattering calculation due to charged dislocation with a finite length suggests that dislocation related long-range scattering event tends to dominate both transport and quantum scattering times when a thin AlN interlayer is introduced.

  15. Two-dimensional electron gases in MgZnO/ZnO and ZnO/MgZnO/ZnO heterostructures grown by dual ion beam sputtering

    Science.gov (United States)

    Singh, Rohit; Arif Khan, Md; Sharma, Pankaj; Than Htay, Myo; Kranti, Abhinav; Mukherjee, Shaibal

    2018-04-01

    This work reports on the formation of high-density (~1013-1014 cm-2) two-dimensional electron gas (2DEG) in ZnO-based heterostructures, grown by a dual ion beam sputtering system. We probe 2DEG in bilayer MgZnO/ZnO and capped ZnO/MgZnO/ZnO heterostructures utilizing MgZnO barrier layers with varying thickness and Mg content. The effect of the ZnO cap layer thickness on the ZnO/MgZnO/ZnO heterostructure is also studied. Hall measurements demonstrate that the addition of a 5 nm ZnO cap layer results in an enhancement of the 2DEG density by about 1.5 times compared to 1.11 × 1014 cm-2 for the uncapped bilayer heterostructure with the same 30 nm barrier thickness and 30 at.% Mg composition in the barrier layer. From the low-temperature Hall measurement, the sheet carrier concentration and mobility are both found to be independent of the temperature. The capacitance-voltage measurement suggests a carrier density of ~1020 cm-3, confined in 2DEG at the MgZnO/ZnO heterointerface. The results presented are significant for the optimization of 2DEG for the eventual realization of cost-effective and large-area MgZnO/ZnO-based high-electron-mobility transistors.

  16. DFT and two-dimensional correlation analysis methods for evaluating the Pu{sup 3+}–Pu{sup 4+} electronic transition of plutonium-doped zircon

    Energy Technology Data Exchange (ETDEWEB)

    Bian, Liang, E-mail: bianliang@ms.xjb.ac.cn [Key Laboratory of Functional Materials and Devices for Special Environments, Chinese Academy of Sciences, Urumqi 830011, Xinjiang (China); Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, Mianyang 621010, Sichuan (China); Dong, Fa-qin; Song, Mian-xin [Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, Mianyang 621010, Sichuan (China); Dong, Hai-liang [Department of Geology and Environmental Earth Science, Miami University, Oxford, OH 45056 (United States); Li, Wei-Min [Key Laboratory of Functional Materials and Devices for Special Environments, Chinese Academy of Sciences, Urumqi 830011, Xinjiang (China); Duan, Tao; Xu, Jin-bao [Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, Mianyang 621010, Sichuan (China); Zhang, Xiao-yan [Key Laboratory of Functional Materials and Devices for Special Environments, Chinese Academy of Sciences, Urumqi 830011, Xinjiang (China); Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, Mianyang 621010, Sichuan (China)

    2015-08-30

    Highlights: • Effect of Pu f-shell electron on the electronic property of zircon is calculated via DFT and 2D-CA techniques. • Reasons of Pu f-shell electron influencing on electronic properties are systematically discussed. • Phase transitions are found at two point 2.8 mol% and 7.5 mol%. - Abstract: Understanding how plutonium (Pu) doping affects the crystalline zircon structure is very important for risk management. However, so far, there have been only a very limited number of reports of the quantitative simulation of the effects of the Pu charge and concentration on the phase transition. In this study, we used density functional theory (DFT), virtual crystal approximation (VCA), and two-dimensional correlation analysis (2D-CA) techniques to calculate the origins of the structural and electronic transitions of Zr{sub 1−c}Pu{sub c}SiO{sub 4} over a wide range of Pu doping concentrations (c = 0–10 mol%). The calculations indicated that the low-angular-momentum Pu-f{sub xy}-shell electron excites an inner-shell O-2s{sup 2} orbital to create an oxygen defect (V{sub O-s}) below c = 2.8 mol%. This oxygen defect then captures a low-angular-momentum Zr-5p{sup 6}5s{sup 2} electron to form an sp hybrid orbital, which exhibits a stable phase structure. When c > 2.8 mol%, each accumulated V{sub O-p} defect captures a high-angular-momentum Zr-4d{sub z} electron and two Si-p{sub z} electrons to create delocalized Si{sup 4+} → Si{sup 2+} charge disproportionation. Therefore, we suggest that the optimal amount of Pu cannot exceed 7.5 mol% because of the formation of a mixture of ZrO{sub 8} polyhedral and SiO{sub 4} tetrahedral phases with the orientation (10-1). This study offers new perspective on the development of highly stable zircon-based solid solution materials.

  17. Effects of non-local electron transport in one-dimensional and two-dimensional simulations of shock-ignited inertial confinement fusion targets

    Energy Technology Data Exchange (ETDEWEB)

    Marocchino, A.; Atzeni, S.; Schiavi, A. [Dipartimento SBAI, Università di Roma “La Sapienza” and CNISM, Roma 00161 (Italy)

    2014-01-15

    In some regions of a laser driven inertial fusion target, the electron mean-free path can become comparable to or even longer than the electron temperature gradient scale-length. This can be particularly important in shock-ignited (SI) targets, where the laser-spike heated corona reaches temperatures of several keV. In this case, thermal conduction cannot be described by a simple local conductivity model and a Fick's law. Fluid codes usually employ flux-limited conduction models, which preserve causality, but lose important features of the thermal flow. A more accurate thermal flow modeling requires convolution-like non-local operators. In order to improve the simulation of SI targets, the non-local electron transport operator proposed by Schurtz-Nicolaï-Busquet [G. P. Schurtz et al., Phys. Plasmas 7, 4238 (2000)] has been implemented in the DUED fluid code. Both one-dimensional (1D) and two-dimensional (2D) simulations of SI targets have been performed. 1D simulations of the ablation phase highlight that while the shock profile and timing might be mocked up with a flux-limiter; the electron temperature profiles exhibit a relatively different behavior with no major effects on the final gain. The spike, instead, can only roughly be reproduced with a fixed flux-limiter value. 1D target gain is however unaffected, provided some minor tuning of laser pulses. 2D simulations show that the use of a non-local thermal conduction model does not affect the robustness to mispositioning of targets driven by quasi-uniform laser irradiation. 2D simulations performed with only two final polar intense spikes yield encouraging results and support further studies.

  18. Effects of non-local electron transport in one-dimensional and two-dimensional simulations of shock-ignited inertial confinement fusion targets

    International Nuclear Information System (INIS)

    Marocchino, A.; Atzeni, S.; Schiavi, A.

    2014-01-01

    In some regions of a laser driven inertial fusion target, the electron mean-free path can become comparable to or even longer than the electron temperature gradient scale-length. This can be particularly important in shock-ignited (SI) targets, where the laser-spike heated corona reaches temperatures of several keV. In this case, thermal conduction cannot be described by a simple local conductivity model and a Fick's law. Fluid codes usually employ flux-limited conduction models, which preserve causality, but lose important features of the thermal flow. A more accurate thermal flow modeling requires convolution-like non-local operators. In order to improve the simulation of SI targets, the non-local electron transport operator proposed by Schurtz-Nicolaï-Busquet [G. P. Schurtz et al., Phys. Plasmas 7, 4238 (2000)] has been implemented in the DUED fluid code. Both one-dimensional (1D) and two-dimensional (2D) simulations of SI targets have been performed. 1D simulations of the ablation phase highlight that while the shock profile and timing might be mocked up with a flux-limiter; the electron temperature profiles exhibit a relatively different behavior with no major effects on the final gain. The spike, instead, can only roughly be reproduced with a fixed flux-limiter value. 1D target gain is however unaffected, provided some minor tuning of laser pulses. 2D simulations show that the use of a non-local thermal conduction model does not affect the robustness to mispositioning of targets driven by quasi-uniform laser irradiation. 2D simulations performed with only two final polar intense spikes yield encouraging results and support further studies

  19. Effects of non-local electron transport in one-dimensional and two-dimensional simulations of shock-ignited inertial confinement fusion targets

    Science.gov (United States)

    Marocchino, A.; Atzeni, S.; Schiavi, A.

    2014-01-01

    In some regions of a laser driven inertial fusion target, the electron mean-free path can become comparable to or even longer than the electron temperature gradient scale-length. This can be particularly important in shock-ignited (SI) targets, where the laser-spike heated corona reaches temperatures of several keV. In this case, thermal conduction cannot be described by a simple local conductivity model and a Fick's law. Fluid codes usually employ flux-limited conduction models, which preserve causality, but lose important features of the thermal flow. A more accurate thermal flow modeling requires convolution-like non-local operators. In order to improve the simulation of SI targets, the non-local electron transport operator proposed by Schurtz-Nicolaï-Busquet [G. P. Schurtz et al., Phys. Plasmas 7, 4238 (2000)] has been implemented in the DUED fluid code. Both one-dimensional (1D) and two-dimensional (2D) simulations of SI targets have been performed. 1D simulations of the ablation phase highlight that while the shock profile and timing might be mocked up with a flux-limiter; the electron temperature profiles exhibit a relatively different behavior with no major effects on the final gain. The spike, instead, can only roughly be reproduced with a fixed flux-limiter value. 1D target gain is however unaffected, provided some minor tuning of laser pulses. 2D simulations show that the use of a non-local thermal conduction model does not affect the robustness to mispositioning of targets driven by quasi-uniform laser irradiation. 2D simulations performed with only two final polar intense spikes yield encouraging results and support further studies.

  20. Effect of the nanofilm thickness on the properties of the two-dimensional electron gas at the interface between two dielectrics

    Energy Technology Data Exchange (ETDEWEB)

    Gadiev, R. M., E-mail: gadiev.radik@gmail.com; Lachinov, A. N. [M. Akmullah Baskir State Pedagogical University (Russian Federation); Karamov, D. D. [Russian Academy of Sciences, Ufa Scientific Center (Russian Federation); Kiselev, D. A. [National University of Science and Technology MISiS (Russian Federation); Kornilov, V. M. [M. Akmullah Baskir State Pedagogical University (Russian Federation)

    2016-07-15

    The mechanism of formation of the two-dimensional conductivity along the interface between two polymer dielectrics is experimentally studied. The idea of “polar catastrophe,” which was successfully used earlier to explain the electronic properties of the interface between two perovskites LaAlO{sub 3}/SrTiO{sub 3}, is chosen as a base hypothesis. Piezoelectric response microscopy is used to reveal the presence of spontaneous polarization on the surface of a polymer film, and the remanent polarization is found to decrease with increasing film thickness. As in the case of perovskites, the polymer film thickness is found to strongly affect the electrical conductivity along the interface. Substantial differences between these phenomena are detected. The change in the electrical conductivity is shown to be caused by a significant increase in the charge carrier mobility when the film thickness decreases below a certain critical value. The relation between the change in the carrier mobility and the change in the spontaneous surface polarization of the polymer film when its thickness decreases is discussed.

  1. Effect of asymmetric interface on charge and spin transport across two dimensional electron gas with Dresselhaus spin-orbit coupling/ferromagnet junction

    Science.gov (United States)

    Srisongmuang, B.; Pasanai, K.

    2018-04-01

    We theoretically studied the effect of interfacial scattering on the transport of charge and spin across the junction of a two-dimensional electron gas with Dresselhaus spin-orbit coupling and ferromagnetic material junction, via the conductance (G) and the spin-polarization of the conductance spectra (P) using the scattering method. At the interface, not only were the effects of spin-conserving (Z0) and spin-flip scattering (Zf) considered, but also the interfacial Rashba spin-orbit coupling scattering (ZRSOC) , which was caused by the asymmetry of the interface, was taken into account, and all of them were modeled by the delta potential. It was found that G was suppressed with increasing Z0 , as expected. Interestingly, a particular value of Zf can cause G and P to reach a maximum value. In particular, ZRSOC plays a crucial role to reduce G and P in the metallic limit, but its influence on the tunneling limit was quite weak. On the other hand, the effect of ZRSOC was diminished in the tunneling limit of the magnetic junction.

  2. Comparison of an Electronic Nose Based on Ultrafast Gas Chromatography, Comprehensive Two-Dimensional Gas Chromatography, and Sensory Evaluation for an Analysis of Type of Whisky

    Directory of Open Access Journals (Sweden)

    Paulina Wiśniewska

    2017-01-01

    Full Text Available Whisky is one of the most popular alcoholic beverages. There are many types of whisky, for example, Scotch, Irish, and American whisky (called bourbon. The whisky market is highly diversified, and, because of this, it is important to have a method which would enable rapid quality evaluation and authentication of the type of whisky. The aim of this work was to compare 3 methods: an electronic nose based on the technology of ultrafast gas chromatography (Fast-GC, comprehensive two-dimensional gas chromatography (GC × GC, and sensory evaluation. The selected whisky brands included 6 blended whiskies from Scotland, 4 blended whiskies from Ireland, and 4 bourbons produced in the USA. For data analysis, peak heights of chromatograms were used. The panelists who took part in sensory evaluations included 4 women and 4 men. The obtained data were analyzed by 2 chemometric methods: partial least squares discriminant analysis (PLS-DA and discrimination function analysis (DFA. E-nose and GC × GC allowed for differentiation between whiskies by type. Sensory analysis did not allow for differentiation between whiskies by type, but it allowed giving consumer preferences.

  3. Interaction of microwave radiation with the high mobility two-dimensional electron system in GaAs/AlGaAs heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Ramanayaka, A.N.; Ye, Tianyu; Liu, H.-C. [Department of Physics and Astronomy, Georgia State University, Atlanta, GA 30303 (United States); Wegscheider, W. [Laboratorium fuer Festkoerperphysik, ETH Zurich, 8093 Zurich (Switzerland); Mani, R.G., E-mail: rmani@gsu.edu [Department of Physics and Astronomy, Georgia State University, Atlanta, GA 30303 (United States)

    2014-11-15

    The influence of microwave excitation on the magnetotransport properties of the high mobility two-dimensional electron system (2DES) in the GaAs/AlGaAs heterostructure system is investigated by exploring (a) the dependence of the amplitude of the microwave-induced magnetoresistance-oscillations on the polarization direction of the linearly polarized microwaves and (b) the microwave reflection from the 2DES. The polarization study indicates that the amplitude of the magnetoresistance oscillations is remarkably responsive to the relative orientation between the linearly polarized microwaves and the current-axis in the specimen. At low microwave power, P, experiments indicate a strong sinusoidal variation in the diagonal resistance R{sub xx} vs. θ at the oscillatory extrema of the microwave-induced magnetoresistance oscillations. The reflection study indicates strong correlations between the microwave induced magnetoresistance oscillations and oscillatory features in the microwave reflection in a concurrent measurement of the magnetoresistance and the microwave magnetoreflection from the 2DES. The correlations are followed as a function of the microwave frequency and the microwave power, and the results are reported.

  4. Interaction of microwave radiation with the high mobility two-dimensional electron system in GaAs/AlGaAs heterostructures

    International Nuclear Information System (INIS)

    Ramanayaka, A.N.; Ye, Tianyu; Liu, H.-C.; Wegscheider, W.; Mani, R.G.

    2014-01-01

    The influence of microwave excitation on the magnetotransport properties of the high mobility two-dimensional electron system (2DES) in the GaAs/AlGaAs heterostructure system is investigated by exploring (a) the dependence of the amplitude of the microwave-induced magnetoresistance-oscillations on the polarization direction of the linearly polarized microwaves and (b) the microwave reflection from the 2DES. The polarization study indicates that the amplitude of the magnetoresistance oscillations is remarkably responsive to the relative orientation between the linearly polarized microwaves and the current-axis in the specimen. At low microwave power, P, experiments indicate a strong sinusoidal variation in the diagonal resistance R xx vs. θ at the oscillatory extrema of the microwave-induced magnetoresistance oscillations. The reflection study indicates strong correlations between the microwave induced magnetoresistance oscillations and oscillatory features in the microwave reflection in a concurrent measurement of the magnetoresistance and the microwave magnetoreflection from the 2DES. The correlations are followed as a function of the microwave frequency and the microwave power, and the results are reported

  5. Screened Raman response in two-dimensional d(x2-y2)-wave superconductors: Relative intensities in different symmetry channels

    DEFF Research Database (Denmark)

    Wenger, F.; Käll, M.

    1997-01-01

    We analyze the Raman-scattering response in a two-dimensional d(x2-y2)-wave superconductor and point out a strong suppression of relative intensity in the screened A(1g) channel compared to the B-1g channel for a generic tight-binding model. This is in contrast with the observed behavior in high...

  6. Cyclotron resonance spectroscopy of a high-mobility two-dimensional electron gas from 0.4 to 100 K at high filling factors

    Energy Technology Data Exchange (ETDEWEB)

    Curtis, Jeremy A. [Univ. of Alabama, Birmingham, AL (United States); Tokumoto, Takahisa [Univ. of Alabama, Birmingham, AL (United States); Cherian, Judy G. [Florida State Univ., Tallahassee, FL (United States). National High Magnetic Field Lab. (MagLab); Kuno, J. [Rice Univ., Houston, TX (United States); Reno, John L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); McGill, Stephen A. [Florida State Univ., Tallahassee, FL (United States). National High Magnetic Field Lab. (MagLab); Karaiskaj, Denis [Univ. of South Florida, Tampa, FL (United States); Hilton, David J. [Univ. of Alabama, Birmingham, AL (United States)

    2015-10-01

    We have studied the cyclotron mobility of a Landau-quantized two-dimensional electron gas as a function of temperature (0.4 --100 K) at a fixed magnetic field (1.25 T) using terahertz time-domain spectroscopy in a sample with a low frequency mobility of μdc = 3.6 x 106 cm2 V-1 s-1 and a carrier concentration of ns = 2 x 106 cm-2. The low temperature mobility in this sample results from both impurity scattering and acoustic deformation potential scattering, with μ$-1\\atop{CR}$ ≈ (2.1 x 105 cm2 V-1 s-1)-1 + (3.8 x 10-8 V sK-1 cm-2 x T)-1 at low temperatures. Above 50 K, the cyclotron oscillations show a strong reduction in both the oscillation amplitude and lifetime that is dominated by the contribution due to polar optical phonons. These results suggest that electron dephasing times as long as ~ 300 ps are possible even at this high lling factor (v = 6:6) in higher mobility samples (> 107 cm2 V-1 s-1) that have lower impurity concentrations and where the cyclotron mobility at this carrier concentration would be limited by acoustic deformation potential scattering.

  7. Interplay between magnetism and energetics in Fe-Cr alloys from a predictive noncollinear magnetic tight-binding model

    DEFF Research Database (Denmark)

    Soulairol, R.; Barreteau, Cyrille; Fu, Chu-Chun

    2016-01-01

    Magnetism is a key driving force controlling several thermodynamic and kinetic properties of Fe-Cr systems. We present a tight-binding model for Fe-Cr, where magnetism is treated beyond the usual collinear approximation. A major advantage of this model consists in a rather simple fitting procedur...

  8. Magnetization of correlated electron systems. MnSi thin films, CrB2 single crystals and two-dimensional electron systems in MgZnO/ZnO

    International Nuclear Information System (INIS)

    Brasse, Matthias

    2014-01-01

    Torque magnetometry at low temperature is performed to investigate the magnetic properties of MnSi thin films, of a CrB 2 single crystal and of a two-dimensional electron system (2DESs) formed at the interface of MgZnO/ZnO. The magnetic anisotropy and phase diagram of MnSi as well as information on the electronic structure of CrB 2 are obtained. The MgZnO/ZnO 2DESs exhibits the de Haas-van Alphen effect and non-equilibrium currents which are analyzed in order to determine ground state properties and excited states, respectively.

  9. Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.

    Science.gov (United States)

    Gruden, Maja; Andjeklović, Ljubica; Jissy, Akkarapattiakal Kuriappan; Stepanović, Stepan; Zlatar, Matija; Cui, Qiang; Elstner, Marcus

    2017-09-30

    Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  10. Parallel decomposition of the tight-binding fictitious Lagrangian algorithm for molecular dynamics simulations of semiconductors

    International Nuclear Information System (INIS)

    Yeh, M.; Kim, J.; Khan, F.S.

    1995-01-01

    We present a parallel decomposition of the tight-binding fictitious Lagrangian algorithm for the Intel iPSC/860 and the Intel Paragon parallel computers. We show that it is possible to perform long simulations, of the order of 10 000 time steps, on semiconducting clusters consisting of as many as 512 atoms, on a time scale of the order of 20 h or less. We have made a very careful timing analysis of all parts of our code, and have identified the bottlenecks. We have also derived formulas which can predict the timing of our code, based on the number of processors, message passing bandwidth, floating point performance of each node, and the set up time for message passing, appropriate to the machine being used. The time of the simulation scales as the square of the number of particles, if the number of processors is made to scale linearly with the number of particles. We show that for a system as large as 512 atoms, the main bottleneck of the computation is the orthogonalization of the wave functions, which consumes about 90% of the total time of the simulation

  11. Development of tight-binding, chemical-reaction-dynamics simulator for combinatorial computational chemistry

    International Nuclear Information System (INIS)

    Kubo, Momoji; Ando, Minako; Sakahara, Satoshi; Jung, Changho; Seki, Kotaro; Kusagaya, Tomonori; Endou, Akira; Takami, Seiichi; Imamura, Akira; Miyamoto, Akira

    2004-01-01

    Recently, we have proposed a new concept called 'combinatorial computational chemistry' to realize a theoretical, high-throughput screening of catalysts and materials. We have already applied our combinatorial, computational-chemistry approach, mainly based on static first-principles calculations, to various catalysts and materials systems and its applicability to the catalysts and materials design was strongly confirmed. In order to realize more effective and efficient combinatorial, computational-chemistry screening, a high-speed, chemical-reaction-dynamics simulator based on quantum-chemical, molecular-dynamics method is essential. However, to the best of our knowledge, there is no chemical-reaction-dynamics simulator, which has an enough high-speed ability to perform a high-throughput screening. In the present study, we have succeeded in the development of a chemical-reaction-dynamics simulator based on our original, tight-binding, quantum-chemical, molecular-dynamics method, which is more than 5000 times faster than the regular first-principles, molecular-dynamics method. Moreover, its applicability and effectiveness to the atomistic clarification of the methanol-synthesis dynamics at reaction temperature were demonstrated

  12. Atomistic modeling of zirconium hydride precipitation: methodology for deriving a tight-binding potential

    International Nuclear Information System (INIS)

    Dufresne, Alice

    2014-01-01

    The zirconium-hydrogen system is of nuclear safety interest, as the hydride precipitation leads to the cladding embrittlement, which is made of zirconium-based alloys. The cladding is the first safety barrier confining the radioactive products: its integrity shall be kept during the entire fuel-assemblies life, in reactor, including accidental situation, and post-operation (transport and storage). Many uncertainties remain regarding the hydrides precipitation kinetics and the local stress impact on their precipitation. The atomic scale modeling of this system would bring clarifications on the relevant mechanisms. The usual atomistic modeling methods are based on thermo-statistic approaches, whose precision and reliability depend on the interatomic potential used. However, there was no potential allowing a rigorous study of the Zr-H system. The present work has indeed addressed this issue: a new tight-binding potential for zirconium hydrides modeling is now available. Moreover, this thesis provides a detailed manual for deriving such potentials accounting for spd hybridization, and fitted here on DFT results. This guidebook has be written in light of modeling a pure transition metal followed by a metal-covalent coupling (metallic carbides, nitrides and silicides). (author)

  13. Transferable tight binding model for strained group IV and III-V heterostructures

    Science.gov (United States)

    Tan, Yaohua; Povolotskyi, Micheal; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard

    Modern semiconductor devices have reached critical device dimensions in the range of several nanometers. For reliable prediction of device performance, it is critical to have a numerical efficient model that are transferable to material interfaces. In this work, we present an empirical tight binding (ETB) model with transferable parameters for strained IV and III-V group semiconductors. The ETB model is numerically highly efficient as it make use of an orthogonal sp3d5s* basis set with nearest neighbor inter-atomic interactions. The ETB parameters are generated from HSE06 hybrid functional calculations. Band structures of strained group IV and III-V materials by ETB model are in good agreement with corresponding HSE06 calculations. Furthermore, the ETB model is applied to strained superlattices which consist of group IV and III-V elements. The ETB model turns out to be transferable to nano-scale hetero-structure. The ETB band structures agree with the corresponding HSE06 results in the whole Brillouin zone. The ETB band gaps of superlattices with common cations or common anions have discrepancies within 0.05eV.

  14. A general intermolecular force field based on tight-binding quantum chemical calculations

    Science.gov (United States)

    Grimme, Stefan; Bannwarth, Christoph; Caldeweyher, Eike; Pisarek, Jana; Hansen, Andreas

    2017-10-01

    A black-box type procedure is presented for the generation of a molecule-specific, intermolecular potential energy function. The method uses quantum chemical (QC) information from our recently published extended tight-binding semi-empirical scheme (GFN-xTB) and can treat non-covalently bound complexes and aggregates with almost arbitrary chemical structure. The necessary QC information consists of the equilibrium structure, Mulliken atomic charges, charge centers of localized molecular orbitals, and also of frontier orbitals and orbital energies. The molecular pair potential includes model density dependent Pauli repulsion, penetration, as well as point charge electrostatics, the newly developed D4 dispersion energy model, Drude oscillators for polarization, and a charge-transfer term. Only one element-specific and about 20 global empirical parameters are needed to cover systems with nuclear charges up to radon (Z = 86). The method is tested for standard small molecule interaction energy benchmark sets where it provides accurate intermolecular energies and equilibrium distances. Examples for structures with a few hundred atoms including charged systems demonstrate the versatility of the approach. The method is implemented in a stand-alone computer code which enables rigid-body, global minimum energy searches for molecular aggregation or alignment.

  15. Consideration of relativistic effects in band structure calculations based on the empirical tight-binding method

    International Nuclear Information System (INIS)

    Hanke, M.; Hennig, D.; Kaschte, A.; Koeppen, M.

    1988-01-01

    The energy band structure of cadmium telluride and mercury telluride materials is investigated by means of the tight-binding (TB) method considering relativistic effects and the spin-orbit interaction. Taking into account relativistic effects in the method is rather simple though the size of the Hamilton matrix doubles. Such considerations are necessary for the interesting small-interstice semiconductors, and the experimental results are reflected correctly in the band structures. The transformation behaviour of the eigenvectors within the Brillouin zone gets more complicated, but is, nevertheless, theoretically controllable. If, however, the matrix elements of the Green operator are to be calculated, one has to use formula manipulation programmes in particular for non-diagonal elements. For defect calculations by the Koster-Slater theory of scattering it is necessary to know these matrix elements. Knowledge of the transformation behaviour of eigenfunctions saves frequent diagonalization of the Hamilton matrix and thus permits a numerical solution of the problem. Corresponding results for the sp 3 basis are available

  16. Dispersion relation and self-collimation frequency of spoof surface plasmon using tight binding model

    International Nuclear Information System (INIS)

    Bhattacharya, Sayak; Shah, Kushal

    2015-01-01

    The analytical dispersion relation of spoof surface plasmon (SSP) is known only in the low-frequency limit and thus cannot be used to describe various practically important characteristics of SSP in the high-frequency limit (such as multimodal nature, anisotropic propagation, self-collimation). In this article, we consider a square lattice of holes made on a perfect electric conductor and derive a closed form expression of the SSP dispersion relation in the high-frequency limit using a tight binding model. Instead of using prior knowledge of the band diagram along the entire first Brillouin zone (BZ) edge, we analytically determine the hopping parameters by using the eigenfrequencies only at the three high-symmetry points of the square lattice. Using this dispersion relation, we derive an expression for the self-collimation frequency of SSP. We show that this analytical formulation is also applicable to dielectric photonic crystals and can be used to predict the frequencies corresponding to centimetre-scale supercollimation and second band self-collimation in these structures. Finally, we show that our analytical results are in agreement with the simulation results for both SSP and photonic crystals. (paper)

  17. Modeling of full-Heusler alloys within tight-binding approximation: Case study of Fe2MnAl

    Science.gov (United States)

    Azhar, A.; Majidi, M. A.; Nanto, D.

    2017-07-01

    Heusler alloys have been known for about a century, and predictions of magnetic moment values using Slater-Pauling rule have been successful for many such materials. However, such a simple counting rule has been found not to always work for all Heusler alloys. For instance, Fe2CuAl has been found to have magnetic moment of 3.30 µB per formula unit although the Slater-Pauling rule suggests the value of 2 µB. On the other hand, a recent experiment shows that a non-stoichiometric Heusler compound Fe2Mn0.5Cu0.5Al possesses magnetic moment of 4 µB, closer to the Slater-Pauling prediction for the stoichiometric compound. Such discrepancies signify that the theory to predict the magnetic moment of Heusler alloys in general is still far from being complete. Motivated by this issue, we propose to do a theoretical study on a full-Heusler alloy Fe2MnAl to understand the formation of magnetic moment microscopically. We model the system by constructing a density-functional-theory-based tight-binding Hamiltonian and incorporating Hubbard repulsive as well as spin-spin interactions for the electrons occupying the d-orbitals. Then, we solve the model using Green's function approach, and treat the interaction terms within the mean-field approximation. At this stage, we aim to formulate the computational algorithm for the overall calculation process. Our final goal is to compute the total magnetic moment per unit cell of this system and compare it with the experimental data.

  18. Structural properties of metal-organic frameworks within the density-functional based tight-binding method

    Energy Technology Data Exchange (ETDEWEB)

    Lukose, Binit; Supronowicz, Barbara; Kuc, Agnieszka B.; Heine, Thomas [School of Engineering and Science, Jacobs University Bremen (Germany); Petkov, Petko S.; Vayssilov, Georgi N. [Faculty of Chemistry, University of Sofia (Bulgaria); Frenzel, Johannes [Lehrstuhl fuer Theoretische Chemie, Ruhr-Universitaet Bochum (Germany); Seifert, Gotthard [Physikalische Chemie, Technische Universitaet Dresden (Germany)

    2012-02-15

    Density-functional based tight-binding (DFTB) is a powerful method to describe large molecules and materials. Metal-organic frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas, have been developed and have become commercially available. Unit cells of MOFs typically include hundreds of atoms, which make the application of standard density-functional methods computationally very expensive, sometimes even unfeasible. The aim of this paper is to prepare and to validate the self-consistent charge-DFTB (SCC-DFTB) method for MOFs containing Cu, Zn, and Al metal centers. The method has been validated against full hybrid density-functional calculations for model clusters, against gradient corrected density-functional calculations for supercells, and against experiment. Moreover, the modular concept of MOF chemistry has been discussed on the basis of their electronic properties. We concentrate on MOFs comprising three common connector units: copper paddlewheels (HKUST-1), zinc oxide Zn{sub 4}O tetrahedron (MOF-5, MOF-177, DUT-6 (MOF-205)), and aluminum oxide AlO{sub 4}(OH){sub 2} octahedron (MIL-53). We show that SCC-DFTB predicts structural parameters with a very good accuracy (with less than 5% deviation, even for adsorbed CO and H{sub 2}O on HKUST-1), while adsorption energies differ by 12 kJ mol{sup -1} or less for CO and water compared to DFT benchmark calculations. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  19. Separation and screening of short-chain chlorinated paraffins in environmental samples using comprehensive two-dimensional gas chromatography with micro electron capture detection.

    Science.gov (United States)

    Xia, Dan; Gao, Lirong; Zhu, Shuai; Zheng, Minghui

    2014-11-01

    Short-chain chlorinated paraffins (SCCPs) are highly complex technical mixtures with thousands of isomers and numerous homologs. They are classified as priority candidate persistent organic pollutants under the Stockholm Convention for their persistence, bioaccumulation, and toxicity. Analyzing SCCPs is challenging because of the complexity of the mixtures. Chromatograms of SCCPs acquired using one-dimensional (1D) gas chromatography (GC) contain a large characteristic "peak" with a broad and unresolved profile. Comprehensive two-dimensional GC (GC×GC) shows excellent potential for separating complex mixtures. In this study, GC×GC coupled with micro electron capture detection (μECD) was used to separate and screen SCCPs. The chromatographic parameters, including the GC column types, oven temperature program, and modulation period, were systematically optimized. The SCCP congeners were separated into groups using a DM-1 column connected to a BPX-50 column. The SCCP congeners in technical mixtures were separated according to the number of chlorine substituents for a given carbon chain length and according to the number of carbon atoms plus chlorine atoms for different carbon chain lengths. A fish tissue sample was analyzed to illustrate the feasibility of the GC×GC-μECD method in analyzing biological samples. Over 1,500 compounds were identified in the fish extract, significantly more than were identified using 1D GC. The detection limits for five selected SCCP congeners were between 1 and 5 pg/L using the GC×GC method, and these were significantly lower than those achieved using 1D GC. This method is a good choice for analysis of SCCPs in environmental samples, exhibiting good separation and good sensitivity.

  20. Electron mobility of two-dimensional electron gas in InGaN heterostructures: Effects of alloy disorder and random dipole scatterings

    Science.gov (United States)

    Hoshino, Tomoki; Mori, Nobuya

    2018-04-01

    InGaN has a smaller electron effective mass and is expected to be used as a channel material for high-electron-mobility transistors. However, it is an alloy semiconductor with a random distribution of atoms, which introduces additional scattering mechanisms: alloy disorder and random dipole scatterings. In this work, we calculate the electron mobility in InGaN- and GaN-channel high-electron-mobility transistors (HEMTs) while taking into account acoustic deformation potential, polar optical phonon, alloy disorder, and random dipole scatterings. For InGaN-channel HEMTs, we find that not only alloy disorder but also random dipole scattering has a strong impact on the electron mobility and it significantly decreases as the In mole fraction of the channel increases. Our calculation also shows that the channel thickness w dependence of the mobility is rather weak when w > 1 nm for In0.1Ga0.9N-channel HEMTs.

  1. Phase separation and d-wave superconductivity induced by extended electron-exciton interaction

    Energy Technology Data Exchange (ETDEWEB)

    Cheng Ming [Department of Physics and Texas Center for Superconductivity, University of Houston, 4800 Calhoun Road, Houston, Texas 77204 (United States)], E-mail: cheng896@hotmail.com; Su Wupei [Department of Physics and Texas Center for Superconductivity, University of Houston, 4800 Calhoun Road, Houston, Texas 77204 (United States)

    2008-12-15

    Using an auxiliary-field quantum Monte Carlo (AFQMC) method, we have studied a two-dimensional tight-binding model in which the conduction electrons can polarize an adjacent layer of molecules through electron-electron repulsion. Calculated average conduction electron density as a function of chemical potential exhibits a clear break characteristic of phase separation. Compared to the noninteracting system, the d-wave pair-field correlation function shows significant enhancement. The simultaneous presence of phase separation and d-wave superconductivity suggests that an effective extended pairing force is induced by the electron-exciton coupling.

  2. Phase separation and d-wave superconductivity induced by extended electron-exciton interaction

    International Nuclear Information System (INIS)

    Cheng Ming; Su Wupei

    2008-01-01

    Using an auxiliary-field quantum Monte Carlo (AFQMC) method, we have studied a two-dimensional tight-binding model in which the conduction electrons can polarize an adjacent layer of molecules through electron-electron repulsion. Calculated average conduction electron density as a function of chemical potential exhibits a clear break characteristic of phase separation. Compared to the noninteracting system, the d-wave pair-field correlation function shows significant enhancement. The simultaneous presence of phase separation and d-wave superconductivity suggests that an effective extended pairing force is induced by the electron-exciton coupling

  3. Dirac Cones, Topological Edge States, and Nontrivial Flat Bands in Two-Dimensional Semiconductors with a Honeycomb Nanogeometry

    Directory of Open Access Journals (Sweden)

    E. Kalesaki

    2014-01-01

    Full Text Available We study theoretically two-dimensional single-crystalline sheets of semiconductors that form a honeycomb lattice with a period below 10 nm. These systems could combine the usual semiconductor properties with Dirac bands. Using atomistic tight-binding calculations, we show that both the atomic lattice and the overall geometry influence the band structure, revealing materials with unusual electronic properties. In rocksalt Pb chalcogenides, the expected Dirac-type features are clouded by a complex band structure. However, in the case of zinc-blende Cd-chalcogenide semiconductors, the honeycomb nanogeometry leads to rich band structures, including, in the conduction band, Dirac cones at two distinct energies and nontrivial flat bands and, in the valence band, topological edge states. These edge states are present in several electronic gaps opened in the valence band by the spin-orbit coupling and the quantum confinement in the honeycomb geometry. The lowest Dirac conduction band has S-orbital character and is equivalent to the π-π^{⋆} band of graphene but with renormalized couplings. The conduction bands higher in energy have no counterpart in graphene; they combine a Dirac cone and flat bands because of their P-orbital character. We show that the width of the Dirac bands varies between tens and hundreds of meV. These systems emerge as remarkable platforms for studying complex electronic phases starting from conventional semiconductors. Recent advancements in colloidal chemistry indicate that these materials can be synthesized from semiconductor nanocrystals.

  4. Investigation of Electronic and Opto-Electronic Properties of Two-Dimensional (2D) Layers of Copper Indium Selenide Field Effect Transistors

    Science.gov (United States)

    Patil, Prasanna Dnyaneshwar

    Investigations performed in order to understand the electronic and optoelectronic properties of field effect transistors based on few layers of 2D Copper Indium Selenide (CuIn7Se11) are reported. In general, field effect transistors (FETs), electric double layer field effect transistors (EDL-FETs), and photodetectors are crucial part of several electronics based applications such as tele-communication, bio-sensing, and opto-electronic industry. After the discovery of graphene, several 2D semiconductor materials like TMDs (MoS2, WS2, and MoSe2 etc.), group III-VI materials (InSe, GaSe, and SnS2 etc.) are being studied rigorously in order to develop them as components in next generation FETs. Traditionally, thin films of ternary system of Copper Indium Selenide have been extensively studied and used in optoelectronics industry as photoactive component in solar cells. Thus, it is expected that atomically thin 2D layered structure of Copper Indium Selenide can have optical properties that could potentially be more advantageous than its thin film counterpart and could find use for developing next generation nano devices with utility in opto/nano electronics. Field effect transistors were fabricated using few-layers of CuIn7Se11 flakes, which were mechanically exfoliated from bulk crystals grown using chemical vapor transport technique. Our FET transport characterization measurements indicate n-type behavior with electron field effect mobility microFE ≈ 36 cm2 V-1 s-1 at room temperature when Silicon dioxide (SiO2) is used as a back gate. We found that in such back gated field effect transistor an on/off ratio of 104 and a subthreshold swing ≈ 1 V/dec can be obtained. Our investigations further indicate that Electronic performance of these materials can be increased significantly when gated from top using an ionic liquid electrolyte [1-Butyl-3-methylimidazolium hexafluorophosphate (BMIM-PF6)]. We found that electron field effect mobility microFE can be increased from

  5. Two-dimensional confinement of heavy fermions

    International Nuclear Information System (INIS)

    Shishido, Hiroaki; Shibauchi, Takasada; Matsuda, Yuji; Terashima, Takahito

    2010-01-01

    Metallic systems with the strongest electron correlations are realized in certain rare-earth and actinide compounds whose physics are dominated by f-electrons. These materials are known as heavy fermions, so called because the effective mass of the conduction electrons is enhanced via correlation effects up to as much as several hundreds times the free electron mass. To date the electronic structure of all heavy-fermion compounds is essentially three-dimensional. Here we report on the first realization of a two-dimensional heavy-fermion system, where the dimensionality is adjusted in a controllable fashion by fabricating heterostructures using molecular beam epitaxy. The two-dimensional heavy fermion system displays striking deviations from the standard Fermi liquid low-temperature electronic properties. (author)

  6. Total-energy Assisted Tight-binding Method Based on Local Density Approximation of Density Functional Theory

    Science.gov (United States)

    Fujiwara, Takeo; Nishino, Shinya; Yamamoto, Susumu; Suzuki, Takashi; Ikeda, Minoru; Ohtani, Yasuaki

    2018-06-01

    A novel tight-binding method is developed, based on the extended Hückel approximation and charge self-consistency, with referring the band structure and the total energy of the local density approximation of the density functional theory. The parameters are so adjusted by computer that the result reproduces the band structure and the total energy, and the algorithm for determining parameters is established. The set of determined parameters is applicable to a variety of crystalline compounds and change of lattice constants, and, in other words, it is transferable. Examples are demonstrated for Si crystals of several crystalline structures varying lattice constants. Since the set of parameters is transferable, the present tight-binding method may be applicable also to molecular dynamics simulations of large-scale systems and long-time dynamical processes.

  7. Finite temperature magnon spectra in yttrium iron garnet from a mean field approach in a tight-binding model

    Science.gov (United States)

    Shen, Ka

    2018-04-01

    We study magnon spectra at finite temperature in yttrium iron garnet using a tight-binding model with nearest-neighbor exchange interaction. The spin reduction due to thermal magnon excitation is taken into account via the mean field approximation to the local spin and is found to be different at two sets of iron atoms. The resulting temperature dependence of the spin wave gap shows good agreement with experiment. We find that only two magnon modes are relevant to the ferromagnetic resonance.

  8. Emergent gravity in the cubic tight-binding model of Weyl semimetal in the presence of elastic deformations

    Energy Technology Data Exchange (ETDEWEB)

    Cortijo, Alberto [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, 28049 Madrid (Spain); Zubkov, M.A., E-mail: zubkov@itep.ru [ITEP, B. Cheremushkinskaya 25, Moscow, 117259 (Russian Federation); Moscow Institute of Physics and Technology, 9, Institutskii per., Dolgoprudny, Moscow Region, 141700 (Russian Federation); Far Eastern Federal University, School of Biomedicine, 690950 Vladivostok (Russian Federation); National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Kashirskoe highway 31, 115409 Moscow (Russian Federation)

    2016-03-15

    We consider the tight-binding model with cubic symmetry that may be relevant for the description of a certain class of Weyl semimetals. We take into account elastic deformations of the semimetal through the modification of hopping parameters. This modification results in the appearance of emergent gauge field and the coordinate dependent anisotropic Fermi velocity. The latter may be interpreted as emergent gravitational field.

  9. Extended Polymorphism of Two-Dimensional Material

    NARCIS (Netherlands)

    Yoshida, Masaro; Ye, Jianting; Zhang, Yijin; Imai, Yasuhiko; Kimura, Shigeru; Fujiwara, Akihiko; Nishizaki, Terukazu; Kobayashi, Norio; Nakano, Masaki; Iwasa, Yoshihiro

    When controlling electronic properties of bulk materials, we usually assume that the basic crystal structure is fixed. However, in two-dimensional (2D) materials, atomic structure or to functionalize their properties. Various polymorphs can exist in transition metal dichalcogenides (TMDCs) from

  10. Magnetic anisotropy of two-dimensional nanostructures: Transition-metal triangular stripes

    International Nuclear Information System (INIS)

    Dorantes-Davila, J.; Villasenor-Gonzalez, P.; Pastor, G.M.

    2005-01-01

    The magnetic anisotropy energy (MAE) of one-dimensional stripes having infinite length and triangular lateral structure are investigated in the framework of a self-consistent tight-binding method. One observes discontinuous changes in the easy magnetization direction along the crossover from one to two dimensions. The MAE oscillates as a function of stripe width and depends strongly on the considered transition metal (TM). The MAE of the two-leg ladder is strongly reduced as compared to that of the monoatomic chain and the convergence to the two-dimensional limit is rather slow

  11. Correlation Between Two-Dimensional Electron Gas Mobility and Crystal Quality in AlGaN/GaN High-Electron-Mobility Transistor Structure Grown on 4H-SiC.

    Science.gov (United States)

    Heo, Cheon; Jang, Jongjin; Lee, Kyngjae; So, Byungchan; Lee, Kyungbae; Ko, Kwangse; Nam, Okhyun

    2017-01-01

    We investigated the correlation between the crystal quality and two-dimensional electron gas (2DEG) mobility of an AlGaN/GaN high-electron-mobility transistor (HEMT) structure grown by metal-organic chemical vapor deposition. For the structure with an AlN nucleation layer grown at 1100 °C, the 2DEG mobility and sheet carrier density were 1627 cm²/V·s and 3.23 × 10¹³ cm⁻², respectively, at room temperature. Further, it was confirmed that the edge dislocation density of the GaN buffer layer was related to the 2DEG mobility and sheet carrier density in the AlGaN/GaN HEMT.

  12. Two-dimensional NMR spectrometry

    International Nuclear Information System (INIS)

    Farrar, T.C.

    1987-01-01

    This article is the second in a two-part series. In part one (ANALYTICAL CHEMISTRY, May 15) the authors discussed one-dimensional nuclear magnetic resonance (NMR) spectra and some relatively advanced nuclear spin gymnastics experiments that provide a capability for selective sensitivity enhancements. In this article and overview and some applications of two-dimensional NMR experiments are presented. These powerful experiments are important complements to the one-dimensional experiments. As in the more sophisticated one-dimensional experiments, the two-dimensional experiments involve three distinct time periods: a preparation period, t 0 ; an evolution period, t 1 ; and a detection period, t 2

  13. Quasi-two-dimensional holography

    International Nuclear Information System (INIS)

    Kutzner, J.; Erhard, A.; Wuestenberg, H.; Zimpfer, J.

    1980-01-01

    The acoustical holography with numerical reconstruction by area scanning is memory- and time-intensive. With the experiences by the linear holography we tried to derive a scanning for the evaluating of the two-dimensional flaw-sizes. In most practical cases it is sufficient to determine the exact depth extension of a flaw, whereas the accuracy of the length extension is less critical. For this reason the applicability of the so-called quasi-two-dimensional holography is appropriate. The used sound field given by special probes is divergent in the inclined plane and light focussed in the perpendicular plane using cylindrical lenses. (orig.) [de

  14. A study of the performance of tight-binding models for silicon and silicon-germanium alloys

    Science.gov (United States)

    Roberts, Amanda Killen

    1998-11-01

    An important challenge in achieving small-scale semiconductor devices is to confine dopants to small, well-defined regions because device performance depends on their accurate placement. However, semiconductor processing involves repeated annealing cycles which can cause dopants to diffuse away from their intended locations. For this reason, it is important to understand the basic physical processes of dopant diffusion on atomic length scales. Tight binding models offer the possibility of studying diffusion in larger systems and for longer time scales than is possible with current LDA methods. However, while a wide variety of tight binding models exist for silicon, these models are not necessarily suited for dynamical studies and they are rarely extended to elements which are dopants in silicon, or to multicomponent systems. This dissertation addresses these issues. We present the first systematic comparison of three parameterized, two-center, sp-based, tight binding models which, because of their simplicity, are suitable for dynamical studies. The models we considered are those by Goodwin et al. (GSP), Kwon et al., and Sawada. We evaluated these models for Si to determine their relative strengths and weaknesses in comparison to experimental and LDA results. Our results show that none of these models is outstanding over the others, and all give acceptable representations of the properties of Si which are of interest for dynamical studies. Having carefully investigated the fitting process to find simple ways to fit tight binding parameters, we have provided information as to the role of each of the GSP parameters in the fitting procedure. As a result, we have recorded a detailed prescription for fitting which can be followed by researchers wanting to extend the models to additional species. Based on our findings about the performance of the Si models, we extended the GSP model to second-nearest neighbors and produced new parameter sets for Si, Ge, and SiGe. This has

  15. Photocatalytic oxidation dynamics of acetone on TiO2: tight-binding quantum chemical molecular dynamics study

    International Nuclear Information System (INIS)

    Lv Chen; Wang Xiaojing; Agalya, Govindasamy; Koyama, Michihisa; Kubo, Momoji; Miyamoto, Akira

    2005-01-01

    The clarification of the excited states dynamics on TiO 2 surface is important subject for the design of the highly active photocatalysts. In the present study, we applied our novel tight-binding quantum chemical molecular dynamics method to the investigation on the photocatalytic oxidation dynamics of acetone by photogenerated OH radicals on the hydrated anatase TiO 2 surface. The elucidated photocatalytic reaction mechanism strongly supports the previous experimental proposal and finally the effectiveness of our new approach for the clarification of the photocatalytic reaction dynamics employing the large simulation model was confirmed

  16. Giant tunability of the two-dimensional electron gas at the interface of γ-Al2O3/SrTiO3

    DEFF Research Database (Denmark)

    Niu, Wei; Zhang, Yu; Gan, Yulin

    2017-01-01

    a dielectric solid insulator, i.e. in the configuration of conventional field-effect transistors. To surpass this long-standing limit, we used ionic liquids as the dielectric layer for electrostatic gating of oxide interfaces in an electric double layer transistor (EDLT) configuration. Herein, we reported......Two-dimensional electron gases (2DEGs) formed at the interface between two oxide insulators provide a rich platform for the next generation of electronic devices. However, their high carrier density makes it rather challenging to control the interface properties under a low electric field through...

  17. Two-dimensional metamaterial optics

    International Nuclear Information System (INIS)

    Smolyaninov, I I

    2010-01-01

    While three-dimensional photonic metamaterials are difficult to fabricate, many new concepts and ideas in the metamaterial optics can be realized in two spatial dimensions using planar optics of surface plasmon polaritons. In this paper we review recent progress in this direction. Two-dimensional photonic crystals, hyperbolic metamaterials, and plasmonic focusing devices are demonstrated and used in novel microscopy and waveguiding schemes

  18. Electronic structure in Nd2-xCexCuO4 and Pr2-xCexCuO4 studied by two dimensional angular correlation of positron annihilation radiations

    International Nuclear Information System (INIS)

    Kondo, H.; Kubota, T.; Nakashima, H.; Tanigawa, S.; Hidaka, Y.

    1992-01-01

    The electronic structure in Nd 2-x Ce x CuO 4 and Pr 2-x Ce x CuO 4 , which are high-Tc-superconducting materials, was studied by two dimensional angular correlation of positron annihilation radiations (2D-ACAR). The 2D-ACAR measurements were carried out for the samples with and without the doping in the region of the normal conducting states. The three dimensional momentum density has been reconstructed by the image reconstruction technique based on a direct Fourier transformation. The electron momentum density has been reduced into that in the reduced zone scheme by using the LCW folding procedure. The reduced electron momentum density distributions are almost flat, so the electronic structure seem to be regarded as that in semiconductor or insulator. The differences in the density distributions between with and without the doping were observed. These are thought to represent the change of the electronic structure

  19. Two-dimensional imaging of edge plasma electron density and temperature by the passive helium emission ratio technique in TJ-II

    International Nuclear Information System (INIS)

    De la Cal, E; Guasp, J

    2011-01-01

    An intensified visible camera looks tangentially at a poloidal limiter where helium recycles, acting as a wide neutral source, and the atomic line emission due to plasma excitation becomes strongly localized there. It includes a bifurcated coherent bundle, each end with a different interference filter to select helium atomic lines, so that two simultaneous filtered images are captured in one single frame. The object of the proposed technique is to apply the well-known helium-beam line-ratio technique to obtain from selected filtered images the two-dimensional (2D) edge plasma n e and T e . The code EIRENE was used to demonstrate that the helium emission from recycling neutrals dominates the emission for the lines of view passing close above the limiter. Since these chords are nearly parallel to magnetic field lines in the emission region, the images can be approximated to poloidal cuts of the plasma emission within the tolerances discussed in the paper. The absolute radial profiles of T e and n e obtained with the method presented here were checked in the TJ-II stellarator to be in relatively good agreement with other diagnostics within a wide range of plasma parameters for both ECRH and NBI plasmas. The method is finally used to get 2D images of edge plasma T e and n e .

  20. Efficient and accurate simulations of two-dimensional electronic photon-echo signals: Illustration for a simple model of the Fenna-Matthews-Olson complex

    International Nuclear Information System (INIS)

    Sharp, Leah Z.; Egorova, Dassia; Domcke, Wolfgang

    2010-01-01

    Two-dimensional (2D) photon-echo spectra of a single subunit of the Fenna-Matthews-Olson (FMO) bacteriochlorophyll trimer of Chlorobium tepidum are simulated, employing the equation-of-motion phase-matching approach (EOM-PMA). We consider a slightly extended version of the previously proposed Frenkel exciton model, which explicitly accounts for exciton coherences in the secular approximation. The study is motivated by a recent experiment reporting long-lived coherent oscillations in 2D transients [Engel et al., Nature 446, 782 (2007)] and aims primarily at accurate simulations of the spectroscopic signals, with the focus on oscillations of 2D peak intensities with population time. The EOM-PMA accurately accounts for finite pulse durations as well as pulse-overlap effects and does not invoke approximations apart from the weak-field limit for a given material system. The population relaxation parameters of the exciton model are taken from the literature. The effects of various dephasing mechanisms on coherence lifetimes are thoroughly studied. It is found that the experimentally detected multiple frequencies in peak oscillations cannot be reproduced by the employed FMO model, which calls for the development of a more sophisticated exciton model of the FMO complex.

  1. Theoretical study of the structure, energetics, and dynamics of silicon and carbon systems using tight-binding approaches

    International Nuclear Information System (INIS)

    Xu, Chunhui.

    1991-01-01

    Semiempirical interatomic potentials are developed for silicon and carbon by modeling the total energy of the system using tight-binding approaches. The parameters of the models were obtained by fitting to results from accurate first-principles Local Density Functional calculations. Applications to the computation of phonons as a function of volume for diamond-structured silicon and carbon and the thermal expansions for silicon and diamond yields results which agree well with experiment. The physical origin of the negative thermal expansion observed in silicon is explained. A tight-binding total energy model is generated capable of describing carbon systems with a variety of atomic coordinations and topologies. The model reproduces the total energy versus volume curves of various carbon polytypes as well as phonons and elastic constants of diamond and graphite. The model has also been used in the molecular-dynamics simulation of the properties of carbon clusters. The calculated ground-state geometries of small clusters (C 2 --C 10 ) correlates well with results from accurate quantum chemical calculations, and the structural trend of clusters from C 2 to C 60 are investigated. 67 refs., 19 figs

  2. Enhanced two dimensional electron gas transport characteristics in Al2O3/AlInN/GaN metal-oxide-semiconductor high-electron-mobility transistors on Si substrate

    International Nuclear Information System (INIS)

    Freedsman, J. J.; Watanabe, A.; Urayama, Y.; Egawa, T.

    2015-01-01

    The authors report on Al 2 O 3 /Al 0.85 In 0.15 N/GaN Metal-Oxide-Semiconductor High-Electron-Mobility Transistor (MOS-HEMT) on Si fabricated by using atomic layer deposited Al 2 O 3 as gate insulator and passivation layer. The MOS-HEMT with the gate length of 2 μm exhibits excellent direct-current (dc) characteristics with a drain current maximum of 1270 mA/mm at a gate bias of 3 V and an off-state breakdown voltage of 180 V for a gate-drain spacing of 4 μm. Also, the 1 μm-gate MOS-HEMT shows good radio-frequency (rf) response such as current gain and maximum oscillation cut-off frequencies of 10 and 34 GHz, respectively. The capacitance-voltage characteristics at 1 MHz revealed significant increase in two-dimensional electron gas (2DEG) density for the MOS-HEMT compared to conventional Schottky barrier HEMTs. Analyses using drain-source conductivity measurements showed improvements in 2DEG transport characteristics for the MOS-HEMT. The enhancements in dc and rf performances of the Al 2 O 3 /Al 0.85 In 0.15 N/GaN MOS-HEMT are attributed to the improvements in 2DEG characteristics

  3. Magneto-transport studies on curved two-dimensional electron gases in InGaAs-microscrolls; Magneto-Transportuntersuchungen an gekruemmten zweidimensionalen Elektronengasen in InGaAs-Mikroroellchen

    Energy Technology Data Exchange (ETDEWEB)

    Schumacher, O.

    2007-07-20

    In this thesis magneto-resistance studies on evenly curved two-dimensional electron systems in cylindric geometry are presented and discussed. A principle first introduced by Prinz and co-workers in 1998 enables us to roll up thin semiconductor layer systems by taking advantage of internal elastic strain. The radius of such a semiconductor tube can be adjusted ranging from a few nanometers up to several micrometers. The tubes' shape and place on the substrate can be defined by lithographic methods which are presented in this work. Furthermore, we show rolled-up structures containing a two-dimensional electron system in the tube wall. With a special lithographic procedure we are able to structure, to contact and to roll up these 2D-electron-gases in Hall geometry. As a result, a cylindric two-dimensional electron system is produced, which experiences a modulation of the perpendicular magnetic field component. The radius of curvature of our structures is about 10 {mu}m, the carrier mobility is optimized to values up to 125,000 cm{sup 2}/Vs. In transport experiments on curved Hall bars containing two dimensional electron systems two Hall bar orientations, with respect to the curvature, may be distinguished. In this work both orientations, i.e. with a Hall bar along the tube curvature as well as a Hall bar along the tube axis, are presented and discussed. Measurements on Hall bars along the curvature show signatures in the longitudinal resistance, which can be understood with the help of the Landauer-Buttiker-formalism and the model of magnetic barriers. For Hall bars oriented along the tube axis the perpendicular magnetic field component averaged over the width of the bar defines the minimum position of the Shubnikov-de Haas-oscillations as well as the slope of the Hall resistance. Furthermore, measurements on so-called van the Pauw-lamellas are presented. In this geometry the magneto-resistance shows a slope which refers to highly mobile conditions at the zero

  4. Relativistic band-structure calculations for CeTIn sub 5 (T=Ir and Co) and analysis of the energy bands by using tight-binding method

    CERN Document Server

    Maehira, T; Ueda, K; Hasegawa, A

    2003-01-01

    In order to investigate electronic properties of recently discovered heavy fermion superconductors CeTIn sub 5 (T=Ir and Co), we employ the relativistic linear augmented-plane-wave (RLAPW) method to clarify the energy band structures and Fermi surfaces of those materials. The obtained energy bands mainly due to the large hybridization between Ce 4 f and In 5 p states well reproduce the Fermi surfaces consistent with the de Haas-van Alphen experimental results. However, when we attempt to understand magnetism and superconductively in CeTIn sub 5 from the microscopic viewpoint, the energy bands obtained in the RLAPW method are too complicated to analyze the system by further including electron correlations. Thus, it is necessary to prepare a more simplified model, keeping correctly the essential characters of the energy bands obtained in the band-structure calculation. For the purpose, we construct a tight-binding model for CeTIn sub 5 by including f-f and p-p hoppings as well as f-p hybridization, which are ex...

  5. Slater-Koster Tight-Binding parametrization of single and few-layer Black-Phosphorus from first-principles calculations

    Science.gov (United States)

    Menezes, Marcos; Capaz, Rodrigo

    Black Phosphorus (BP) is a promising material for applications in electronics, especially due to the tuning of its band gap by increasing the number of layers. In single-layer BP, also called Phosphorene, the P atoms form two staggered chains bonded by sp3 hybridization, while neighboring layers are bonded by Van-der-Waals interactions. In this work, we present a Tight-Binding (TB) parametrization of the electronic structure of single and few-layer BP, based on the Slater-Koster model within the two-center approximation. Our model includes all 3s and 3p orbitals, which makes this problem more complex than that of graphene, where only 2pz orbitals are needed for most purposes. The TB parameters are obtained from a least-squares fit of DFT calculations carried on the SIESTA code. We compare the results for different basis-sets used to expand the ab-initio wavefunctions and discuss their applicability. Our model can fit a larger number of bands than previously reported calculations based on Wannier functions. Moreover, our parameters have a clear physical interpretation based on chemical bonding. As such, we expect our results to be useful in a further understanding of multilayer BP and other 2D-materials characterized by strong sp3 hybridization. CNPq, FAPERJ, INCT-Nanomateriais de Carbono.

  6. Two-dimensional topological photonics

    Science.gov (United States)

    Khanikaev, Alexander B.; Shvets, Gennady

    2017-12-01

    Originating from the studies of two-dimensional condensed-matter states, the concept of topological order has recently been expanded to other fields of physics and engineering, particularly optics and photonics. Topological photonic structures have already overturned some of the traditional views on wave propagation and manipulation. The application of topological concepts to guided wave propagation has enabled novel photonic devices, such as reflection-free sharply bent waveguides, robust delay lines, spin-polarized switches and non-reciprocal devices. Discrete degrees of freedom, widely used in condensed-matter physics, such as spin and valley, are now entering the realm of photonics. In this Review, we summarize the latest advances in this highly dynamic field, with special emphasis on the experimental work on two-dimensional photonic topological structures.

  7. Two-dimensional thermofield bosonization

    International Nuclear Information System (INIS)

    Amaral, R.L.P.G.; Belvedere, L.V.; Rothe, K.D.

    2005-01-01

    The main objective of this paper was to obtain an operator realization for the bosonization of fermions in 1 + 1 dimensions, at finite, non-zero temperature T. This is achieved in the framework of the real-time formalism of Thermofield Dynamics. Formally, the results parallel those of the T = 0 case. The well-known two-dimensional Fermion-Boson correspondences at zero temperature are shown to hold also at finite temperature. To emphasize the usefulness of the operator realization for handling a large class of two-dimensional quantum field-theoretic problems, we contrast this global approach with the cumbersome calculation of the fermion-current two-point function in the imaginary-time formalism and real-time formalisms. The calculations also illustrate the very different ways in which the transmutation from Fermi-Dirac to Bose-Einstein statistics is realized

  8. Acoustic phonon emission by two dimensional plasmons

    International Nuclear Information System (INIS)

    Mishonov, T.M.

    1990-06-01

    Acoustic wave emission of the two dimensional plasmons in a semiconductor or superconductor microstructure is investigated by using the phenomenological deformation potential within the jellium model. The plasmons are excited by the external electromagnetic (e.m.) field. The power conversion coefficient of e.m. energy into acoustic wave energy is also estimated. It is shown, the coherent transformation has a sharp resonance at the plasmon frequency of the two dimensional electron gas (2DEG). The incoherent transformation of the e.m. energy is generated by ohmic dissipation of 2DEG. The method proposed for coherent phonon beam generation can be very effective for high mobility 2DEG and for thin superconducting layers if the plasmon frequency ω is smaller than the superconducting gap 2Δ. (author). 21 refs, 1 fig

  9. Two-dimensional critical phenomena

    International Nuclear Information System (INIS)

    Saleur, H.

    1987-09-01

    Two dimensional critical systems are studied using transformation to free fields and conformal invariance methods. The relations between the two approaches are also studied. The analytical results obtained generally depend on universality hypotheses or on renormalization group trajectories which are not established rigorously, so numerical verifications, mainly using the transfer matrix approach, are presented. The exact determination of critical exponents; the partition functions of critical models on toruses; and results as the critical point is approached are discussed [fr

  10. Two dimensional unstable scar statistics.

    Energy Technology Data Exchange (ETDEWEB)

    Warne, Larry Kevin; Jorgenson, Roy Eberhardt; Kotulski, Joseph Daniel; Lee, Kelvin S. H. (ITT Industries/AES Los Angeles, CA)

    2006-12-01

    This report examines the localization of time harmonic high frequency modal fields in two dimensional cavities along periodic paths between opposing sides of the cavity. The cases where these orbits lead to unstable localized modes are known as scars. This paper examines the enhancements for these unstable orbits when the opposing mirrors are both convex and concave. In the latter case the construction includes the treatment of interior foci.

  11. Finding two-dimensional peaks

    International Nuclear Information System (INIS)

    Silagadze, Z.K.

    2007-01-01

    Two-dimensional generalization of the original peak finding algorithm suggested earlier is given. The ideology of the algorithm emerged from the well-known quantum mechanical tunneling property which enables small bodies to penetrate through narrow potential barriers. We merge this 'quantum' ideology with the philosophy of Particle Swarm Optimization to get the global optimization algorithm which can be called Quantum Swarm Optimization. The functionality of the newborn algorithm is tested on some benchmark optimization problems

  12. Gate-tunable polarized phase of two-dimensional electrons at the LaAlO3/SrTiO3 interface.

    Science.gov (United States)

    Joshua, Arjun; Ruhman, Jonathan; Pecker, Sharon; Altman, Ehud; Ilani, Shahal

    2013-06-11

    Controlling the coupling between localized spins and itinerant electrons can lead to exotic magnetic states. A novel system featuring local magnetic moments and extended 2D electrons is the interface between LaAlO3 and SrTiO3. The magnetism of the interface, however, was observed to be insensitive to the presence of these electrons and is believed to arise solely from extrinsic sources like oxygen vacancies and strain. Here we show the existence of unconventional electronic phases in the LaAlO3/SrTiO3 system pointing to an underlying tunable coupling between itinerant electrons and localized moments. Using anisotropic magnetoresistance and anomalous Hall effect measurements in a unique in-plane configuration, we identify two distinct phases in the space of carrier density and magnetic field. At high densities and fields, the electronic system is strongly polarized and shows a response, which is highly anisotropic along the crystalline directions. Surprisingly, below a density-dependent critical field, the polarization and anisotropy vanish whereas the resistivity sharply rises. The unprecedented vanishing of the easy axes below a critical field is in sharp contrast with other coupled magnetic systems and indicates strong coupling with the moments that depends on the symmetry of the itinerant electrons. The observed interplay between the two phases indicates the nature of magnetism at the LaAlO3/SrTiO3 interface as both having an intrinsic origin and being tunable.

  13. Electron and electron-phonon effects in quasi-two-dimensional molecular conductor theta-(BETS) sub 4 HgBr sub 4 (C sub 6 H sub 5 Cl): optical investigations at 300-15 K

    CERN Document Server

    Vlasova, R M; Petrov, B V; Semkin, N D; Zhilyaeva, E I; Bogdanova, O A; Lyubovskaya, R N; Graja, A

    2002-01-01

    One studied the polarized spectra of reflection and spectra of optical transmission of theta-(BETS) sub 4 HgBr sub 4 (C sub 6 H sub 5 Cl) quasi-two-dimensional molecular conductor within 700-6500 cm sup - sup 1 range under 300-15 K temperatures and within 9000-40000 cm sup - sup 1 under 300 K for two principal directions within crystal plane parallel to conducting layers of BETS molecules. Under 300 K within IR region the spectra are characterized by the intensive essential peculiarities (1200-1400 cm sup - sup 1) caused by electron-oscillation coupling (EOC). At temperature drop within 180-80 K range one observes in the spectra a Lorentz term with omega sub t = 2900 cm sup - sup 1 and three extra bands within 800-1180 cm sup - sup 1 region caused by EOC. The derived results are indicative of unstable structural distortions along two principal directions in a crystal followed by formation of a charge density comparable wave

  14. Temperature dependence of photoluminescence spectra of bilayer two-dimensional electron gases in LaAlO3/SrTiO3 superlattices: coexistence of Auger recombination and single-carrier trapping

    Directory of Open Access Journals (Sweden)

    H. J. Harsan Ma

    2015-06-01

    Full Text Available We report emerging photoluminescence (PL of bilayer two-dimensional electron gases (2DEG in LaAlO3/SrTiO3 (LAO/STO systems. A strong blue PL emerges in bilayer-2DEGs in LAO/STO/LAO/STO which doesn’t show in LAO/STO. PL band in bilayer-2DEGs includes both nearly temperature independent Auger recombination and temperature dependent free electron trapping while it crossovers from Auger recombination to single carrier trapping in LAO/STO. The PL signal of free electron trapping appears at high temperatures and it is much stronger than Auger recombination in the conducting channel in bilayer 2DEGs. This observation shows that high mobility carriers dominate the carrier dynamics in bilayer-2DEGs in LAO/STO superlattices.

  15. The adsorption effect of C6H5 on density of states for double wall carbon nanotubes by tight binding model

    International Nuclear Information System (INIS)

    Fathalian, A.

    2012-01-01

    A theoretical approach based on a tight-binding model is developed to study the effects of the adsorption of finite concentrations of C 6 H 5 gas molecules on double-walled carbon nanotube (DWCNT) electronic properties. To obtain proper hopping integrals and random on-site energies for the case of one molecule adsorption, the local density of states for various hopping integrals and random on-site energies are calculated. Since C 6 H 5 molecule is a donor with respect to the carbon nanotubes and their states should appear near the conduction band of the system, effects of various hopping integral deviations and on-site energies for one molecule adsorption are considered to find proper hopping and on-site energies consistent with expected n-type semiconductor. We found that adsorption of C 6 H 5 gas molecules could lead to a (8.0)-(20.0) DWCNT n-type semiconductor. The width of impurity adsorbed gas states in the density of states could be controlled by adsorbed gas concentration.

  16. Band nesting, massive Dirac fermions, and valley Landé and Zeeman effects in transition metal dichalcogenides: A tight-binding model

    Science.gov (United States)

    Bieniek, Maciej; Korkusiński, Marek; Szulakowska, Ludmiła; Potasz, Paweł; Ozfidan, Isil; Hawrylak, Paweł

    2018-02-01

    We present here the minimal tight-binding model for a single layer of transition metal dichalcogenides (TMDCs) MX 2(M , metal; X , chalcogen) which illuminates the physics and captures band nesting, massive Dirac fermions, and valley Landé and Zeeman magnetic field effects. TMDCs share the hexagonal lattice with graphene but their electronic bands require much more complex atomic orbitals. Using symmetry arguments, a minimal basis consisting of three metal d orbitals and three chalcogen dimer p orbitals is constructed. The tunneling matrix elements between nearest-neighbor metal and chalcogen orbitals are explicitly derived at K ,-K , and Γ points of the Brillouin zone. The nearest-neighbor tunneling matrix elements connect specific metal and sulfur orbitals yielding an effective 6 ×6 Hamiltonian giving correct composition of metal and chalcogen orbitals but not the direct gap at K points. The direct gap at K , correct masses, and conduction band minima at Q points responsible for band nesting are obtained by inclusion of next-neighbor Mo-Mo tunneling. The parameters of the next-nearest-neighbor model are successfully fitted to MX 2(M =Mo ; X =S ) density functional ab initio calculations of the highest valence and lowest conduction band dispersion along K -Γ line in the Brillouin zone. The effective two-band massive Dirac Hamiltonian for MoS2, Landé g factors, and valley Zeeman splitting are obtained.

  17. Band gap engineering for poly(p-phenylene) and poly(p-phenylene vinylene) copolymers using the tight-binding approach

    Science.gov (United States)

    Giro, R.; Caldas, M. J.; Galvão, D. S.

    The interest in poly(p-phenylene) (PPP) and poly(p-phenylene vinylene) (PPV) copolymers stems from the fact that these homopolymers present interesting optical and electronic properties that allow a great variety of technological applications. Combining different numbers of PPP and PPV units it is possible, in principle, to obtain new structures presenting intermediate gap values (2.8 eV and 2.4 eV for PPP and PPV, respectively). For this study we used a Hückel Hamiltonian tight-binding coupled to the negative factor counting (NFC) technique. We carried out a systematic search to determine optimum relative concentrations for disordered binary polymeric alloys with predefined gap values. Once these structures were obtained, we used the semiempirical methods AM1/PM3 and ZINDO/S-CI for geometrical and optical studies, respectively. Our theoretical results show that it is possible to obtain copolymers of PPP and PPV with intermediate gap values of their parent structures.

  18. Coupling of Hubbard fermions with phonons in La{sub 2} CuO{sub 4}: A combined study using density-functional theory and the generalized tight-binding method

    Energy Technology Data Exchange (ETDEWEB)

    Shneyder, E.I., E-mail: shneyder@iph.krasn.ru [Kirensky Institute of Physics SB RAS, Krasnoyarsk 660036 (Russian Federation); Reshetnev Siberian State Aerospace University, Krasnoyarsk 660014 (Russian Federation); Spitaler, J. [Materials Center Leoben Forschung GmbH, Rosegger-Straße 18, A-8700 Leoben (Austria); Kokorina, E.E.; Nekrasov, I.A. [Institute of Electrophysics UB RAS, Amundsena Str. 106, 620016 Yekaterinburg (Russian Federation); Gavrichkov, V.A. [Kirensky Institute of Physics SB RAS, Krasnoyarsk 660036 (Russian Federation); Draxl, C. [Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, 12489 Berlin (Germany); Ovchinnikov, S.G. [Kirensky Institute of Physics SB RAS, Krasnoyarsk 660036 (Russian Federation)

    2015-11-05

    We present results for the electron-phonon interaction of the Γ-point phonons in the tetragonal high-temperature phase of La{sub 2} CuO{sub 4} obtained from a hybrid scheme, combining density-functional theory (DFT) with the generalized tight-binding approach. As a starting point, eigenfrequencies and eigenvectors for the Γ-point phonons are determined from DFT within the frozen phonon approach utilizing the augmented plane wave + local orbitals method. The so obtained characteristics of electron-phonon coupling are converted into parameters of the generalized tight-binding method. This approach is a version of cluster perturbation theory and takes the strong on-site electron correlations into account. The obtained parameters describe the interaction of phonons with Hubbard fermions which form quasiparticle bands in strongly correlated electron systems. As a result, it is found that the Γ-point phonons with the strongest electron-phonon interaction are the A{sub 2u} modes (236 cm{sup −1}, 131 cm{sup −1} and 476 cm{sup −1}). Finally it is shown, that the single-electron spectral-weight redistribution between different Hubbard fermion quasiparticles results in a suppression of electron-phonon interaction which is strongest for the triplet Hubbard band with z oriented copper and oxygen electrons. - Highlights: • Electron-phonon interaction in strongly correlated electron systems is analyzed. • Interaction parameters between strongly correlated electrons and phonons are obtained. • The suppression of these parameters by strong electron correlations is demonstrated.

  19. Mechanical exfoliation of two-dimensional materials

    Science.gov (United States)

    Gao, Enlai; Lin, Shao-Zhen; Qin, Zhao; Buehler, Markus J.; Feng, Xi-Qiao; Xu, Zhiping

    2018-06-01

    Two-dimensional materials such as graphene and transition metal dichalcogenides have been identified and drawn much attention over the last few years for their unique structural and electronic properties. However, their rise begins only after these materials are successfully isolated from their layered assemblies or adhesive substrates into individual monolayers. Mechanical exfoliation and transfer are the most successful techniques to obtain high-quality single- or few-layer nanocrystals from their native multi-layer structures or their substrate for growth, which involves interfacial peeling and intralayer tearing processes that are controlled by material properties, geometry and the kinetics of exfoliation. This procedure is rationalized in this work through theoretical analysis and atomistic simulations. We propose a criterion to assess the feasibility for the exfoliation of two-dimensional sheets from an adhesive substrate without fracturing itself, and explore the effects of material and interface properties, as well as the geometrical, kinetic factors on the peeling behaviors and the torn morphology. This multi-scale approach elucidates the microscopic mechanism of the mechanical processes, offering predictive models and tools for the design of experimental procedures to obtain single- or few-layer two-dimensional materials and structures.

  20. Electron-beam-induced reactivation of Si dopants in hydrogenated two-dimensional AlGaAs heterostructures: a possible new route for III-V nanostructure fabrication

    International Nuclear Information System (INIS)

    Kurowski, Ludovic; Bernard, Dorothee; Constant, Eugene; Decoster, Didier

    2004-01-01

    Hydrogen incorporation in n-type Si-doped GaAs epilayers is a well-known process which leads to the neutralization of the active Si impurities with the formation of SiH complexes. Recently, we have shown that SiH complex dissociation and, consequently, Si-dopant reactivation could occur when the epilayers are exposed to an electron beam. Two epilayers have been studied: the first is a 0.35 μm thick hydrogenated Si-doped GaAs epilayer and the second is Si planar-doped AlGaAs/GaAs/InGaAs heterostructures. Firstly, Hall effect measurements have been carried out on the epilayers exposed, after RF hydrogen plasma exposition, to increasing electron doses with different injection energies. For the 2D heterostructures, we have observed that the free carrier density N s does not vary significantly for weak electron densities. This reactivation presents a threshold value, contrary to the 0.35 μm epilayer in which N s varies quite linearly. It will be shown that such phenomena might be attributed to the filling of surface states as the dopants are progressively reactivated. Then, using a high spatial resolution electron beam lithography system, nanometric conductive patterns have been fabricated starting from hydrogenated epilayers. Electric measurements have been performed and the results obtained show that about 15 nm spatial resolution could be expected. In conclusion, taking into account this spatial resolution, the high spatial contrast of conductivity which could be expected due to the existence of an electron dose threshold, and the high mobility of the AlGaAs/GaAs/InGaAs heterostructure, the effects described in this paper could open a new way for the fabrication of III-V 1D or 2D mesoscopic structures for electronic or optoelectronic applications

  1. Stokes shift and fine structure splitting in composition-tunable Zn{sub x}Cd{sub 1−x}Se nanocrystals: Atomistic tight-binding theory

    Energy Technology Data Exchange (ETDEWEB)

    Sukkabot, Worasak, E-mail: w.sukkabot@gmail.com

    2017-02-01

    I report on the atomistic correlation of the structural properties and excitonic splitting of ternary alloy Zn{sub x}Cd{sub 1−x}Se wurtzite nanocrystals using the sp{sup 3}s* empirical tight-binding method with the description of the first nearest neighbouring interaction and bowing effect. Based on a successful model, the computations are presented under various Zn compositions (x) and diameters of alloy Zn{sub x}Cd{sub 1−x}Se nanocrystals with the experimentally synthesized compositions and sizes. With increasing Zn contents (x), the optical band gaps and electron-hole coulomb energies are improved, while ground electron-hole wave function overlaps, electron-hole exchange energies, stokes shift and fine structure splitting are reduced. A composition-tunable emission from blue to yellow wavelength is obviously demonstrated. The optical band gaps, ground electron-hole wave function overlaps, electron-hole interactions, stokes shift and fine structure splitting are progressively decreased with the increasing diameters. Alloy Zn{sub x}Cd{sub 1−x}Se nanocrystal with Zn rich and large diameter is the best candidate to optimistically be used as a source of entangled photon pairs. The agreement with the experimental data is remarkable. Finally, the present systematic study on the structural properties and excitonic splitting predominantly opens a new perspective to understand the size- and composition-dependent properties of Zn{sub x}Cd{sub 1−x}Se nanocrystals with a comprehensive strategy to design the optoelectronic devices.

  2. DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).

    Science.gov (United States)

    Gaus, Michael; Cui, Qiang; Elstner, Marcus

    2012-04-10

    The self-consistent-charge density-functional tight-binding method (SCC-DFTB) is an approximate quantum chemical method derived from density functional theory (DFT) based on a second-order expansion of the DFT total energy around a reference density. In the present study we combine earlier extensions and improve them consistently with, first, an improved Coulomb interaction between atomic partial charges, and second, the complete third-order expansion of the DFT total energy. These modifications lead us to the next generation of the DFTB methodology called DFTB3, which substantially improves the description of charged systems containing elements C, H, N, O, and P, especially regarding hydrogen binding energies and proton affinities. As a result, DFTB3 is particularly applicable to biomolecular systems. Remaining challenges and possible solutions are also briefly discussed.

  3. Electro-optical properties of zigzag and armchair boron nitride nanotubes under a transverse electric field: Tight binding calculations

    Science.gov (United States)

    Chegel, Raad; Behzad, Somayeh

    2012-02-01

    The electro-optical properties of zigzag and armchair BNNTs in a uniform transverse electric field are investigated within tight binding approximation. It is found that the electric field modifies the band structure and splits band degeneracy where these effects reflect in the DOS and JDOS spectra. A decrease in the band gap, as a function of the electric field, is observed. This gap reduction increases with the diameter and it is independent of chirality. An analytic function to estimate the electric field needed for band gap closing is proposed which is in good agreement with DFT results. In additional, we show that the larger diameter tubes are more sensitive than small ones. Number and position of peaks in DOS and JDOS spectra for armchair and zigzag tubes with similar radius are dependent on electric field strength.

  4. Magnetotransport measurements on AFM structured two-dimensional electron gases on cleaved edges of GaAs/AlGaAs; Magnetotransportmessungen an AFM-strukturierten zweidimensionalen Elektronengasen auf GaAs/AlGaAs-Spaltkanten

    Energy Technology Data Exchange (ETDEWEB)

    Reinwald, Elisabeth

    2009-06-25

    In this thesis a two dimensional electron gas (2DEG) on a (110) cleavage plane of a GaAs/AlGaAs(001) heterostructure was produced by means of cleaved edge overgrowth (CEO) and modulated in two dimensions. The 2DEG was modulated in one direction by a superlattice of the subjacent GaAs/AlGaAs(001) heterostructure. A second modulation, perpendicular to the first was realized by local anodic oxidation (LAO) with an atomic force microscope (AFM). For the process of LAO an electric voltage is applied between the tip of the AFM and the surface of the GaAs. The natural water film on the surface acts as electrolyte so that the GaAs surface is locally oxidized underneath the AFM tip. This oxide leads to a band bending so that the 2DEG underneath the oxide is locally depleted. On these systems magnetotransport measurements revealed that it is actually possible to modulate 2DEGs on a sufficient large area by local anodic oxidation. On the cleaved surfaces the influence of the two dimensional modulation on the electron gas has been demonstrated. (orig.)

  5. Enhanced two dimensional electron gas transport characteristics in Al{sub 2}O{sub 3}/AlInN/GaN metal-oxide-semiconductor high-electron-mobility transistors on Si substrate

    Energy Technology Data Exchange (ETDEWEB)

    Freedsman, J. J., E-mail: freedy54@gmail.com; Watanabe, A.; Urayama, Y. [Research Center for Nano-Devices and Advanced Materials, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya 466 8555 (Japan); Egawa, T., E-mail: egawa.takashi@nitech.ac.jp [Research Center for Nano-Devices and Advanced Materials, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya 466 8555 (Japan); Innovation Center for Multi-Business of Nitride Semiconductors, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya 466 8555 (Japan)

    2015-09-07

    The authors report on Al{sub 2}O{sub 3}/Al{sub 0.85}In{sub 0.15}N/GaN Metal-Oxide-Semiconductor High-Electron-Mobility Transistor (MOS-HEMT) on Si fabricated by using atomic layer deposited Al{sub 2}O{sub 3} as gate insulator and passivation layer. The MOS-HEMT with the gate length of 2 μm exhibits excellent direct-current (dc) characteristics with a drain current maximum of 1270 mA/mm at a gate bias of 3 V and an off-state breakdown voltage of 180 V for a gate-drain spacing of 4 μm. Also, the 1 μm-gate MOS-HEMT shows good radio-frequency (rf) response such as current gain and maximum oscillation cut-off frequencies of 10 and 34 GHz, respectively. The capacitance-voltage characteristics at 1 MHz revealed significant increase in two-dimensional electron gas (2DEG) density for the MOS-HEMT compared to conventional Schottky barrier HEMTs. Analyses using drain-source conductivity measurements showed improvements in 2DEG transport characteristics for the MOS-HEMT. The enhancements in dc and rf performances of the Al{sub 2}O{sub 3}/Al{sub 0.85}In{sub 0.15}N/GaN MOS-HEMT are attributed to the improvements in 2DEG characteristics.

  6. Suppressed spin dephasing for two-dimensional and bulk electrons in GaAs wires due to engineered cancellation of spin-orbit interaction terms

    NARCIS (Netherlands)

    Denega, S.Z.; Last, Thorsten; Liu, J.; Slachter, A.; Rizo, P.J.; Loosdrecht, P.H.M. van; Wees, B.J. van; Reuter, D.; Wieck, A.D.; Wal, C.H. van der

    2010-01-01

    We report a study of suppressed spin dephasing for quasi-one-dimensional electron ensembles in wires etched into a GaAs/AlGaAs heterojunction system. Time-resolved Kerr-rotation measurements show a suppression that is most pronounced for wires along the [110] crystal direction. This is the

  7. Polarization and charge-transfer effect on the transport properties in two-dimensional electron gases/LaNiO3 heterostructure

    Science.gov (United States)

    Chen, M. J.; Ning, X. K.; Wang, Z. J.; Liu, P.; Wang, S. F.; Wang, J. L.; Fu, G. S.; Ma, S.; Liu, W.; Zhang, Z. D.

    2018-01-01

    The film thickness dependent transport properties of the LaNiO3 (LNO) layer epitaxially grown on LaAlO3/SrTiO3 (LAO) 2-dimensional electronic gas (2DEG) have been investigated. The ultrathin LNO films grown on the 2DEG have a sheet resistance below the values of h/e2 in all temperature ranges. The electron density is enhanced by more than one order of magnitude by capping LNO films. X-ray photoelectron spectroscopy shows that the interface undergoes unambiguous charge transfer and electronic reconstruction, leading to modulation doping of such atomically engineered complex oxide heterointerfaces. The polar-catastrophe of the 2DEG is directly linked to the electronic structure and transport properties of the LNO. The transport properties can be well modulated by the thickness of the LAO in the 2DEG, and the data can be well fitted with the polar-catastrophe scenario. These results suggest a general approach to tunable functional films in oxide heterostructures with the 2DEG.

  8. Two dimensional infinite conformal symmetry

    International Nuclear Information System (INIS)

    Mohanta, N.N.; Tripathy, K.C.

    1993-01-01

    The invariant discontinuous (discrete) conformal transformation groups, namely the Kleinian and Fuchsian groups Gamma (with an arbitrary signature) of H (the Poincare upper half-plane l) and the unit disc Delta are explicitly constructed from the fundamental domain D. The Riemann surface with signatures of Gamma and conformally invariant automorphic forms (functions) with Peterson scalar product are discussed. The functor, where the category of complex Hilbert spaces spanned by the space of cusp forms constitutes the two dimensional conformal field theory. (Author) 7 refs

  9. Two-dimensional liquid chromatography

    DEFF Research Database (Denmark)

    Græsbøll, Rune

    -dimensional separation space. Optimization of gradients in online RP×RP is more difficult than in normal HPLC as a result of the increased number of parameters and their influence on each other. Modeling the coverage of the compounds across the two-dimensional chromatogram as a result of a change in gradients could...... be used for optimization purposes, and reduce the time spend on optimization. In this thesis (chapter 6), and manuscript B, a measure of the coverage of the compounds in the twodimensional separation space is defined. It is then shown that this measure can be modeled for changes in the gradient in both...

  10. Quasi-two-dimensional electron gas at the epitaxial alumina/SrTiO{sub 3} interface: Control of oxygen vacancies

    Energy Technology Data Exchange (ETDEWEB)

    Kormondy, Kristy J.; Posadas, Agham B.; Demkov, Alexander A., E-mail: demkov@physics.utexas.edu [Department of Physics, University of Texas at Austin, Austin, Texas 78712 (United States); Ngo, Thong Q.; Ekerdt, John G. [Department of Chemical Engineering, University of Texas at Austin, Austin, Texas 78712 (United States); Lu, Sirong; Smith, David J.; McCartney, Martha R. [Department of Physics, Arizona State University, Tempe, Arizona 85287 (United States); Goble, Nicholas; Gao, Xuan P. A. [Department of Physics, Case Western Reserve University, Cleveland, Ohio 44106 (United States); Jordan-Sweet, Jean [IBM T.J. Watson Research Center, Yorktown Heights, New York 10598 (United States)

    2015-03-07

    In this paper, we report on the highly conductive layer formed at the crystalline γ-alumina/SrTiO{sub 3} interface, which is attributed to oxygen vacancies. We describe the structure of thin γ-alumina layers deposited by molecular beam epitaxy on SrTiO{sub 3} (001) at growth temperatures in the range of 400–800 °C, as determined by reflection-high-energy electron diffraction, x-ray diffraction, and high-resolution electron microscopy. In situ x-ray photoelectron spectroscopy was used to confirm the presence of the oxygen-deficient layer. Electrical characterization indicates sheet carrier densities of ∼10{sup 13 }cm{sup −2} at room temperature for the sample deposited at 700 °C, with a maximum electron Hall mobility of 3100 cm{sup 2}V{sup −1}s{sup −1} at 3.2 K and room temperature mobility of 22 cm{sup 2}V{sup −1}s{sup −1}. Annealing in oxygen is found to reduce the carrier density and turn a conductive sample into an insulator.

  11. Two-dimensional electron and hole gases in GaN/AlGaN heterostructures; Zweidimensionale Elektronen- und Loechergase in GaN/AlGaN-Heterostrukturen

    Energy Technology Data Exchange (ETDEWEB)

    Link, A.

    2004-12-01

    The aim of this PhD thesis is to investigate the electronic properties of electron and hole gases in GaN/AlGaN heterostructures. Particularly, a deeper and broadened understanding of scattering mechanisms and transport properties is in the focus of this work. The main experimental techniques used for this purpose are the study of Shubnikov-de Haas (SdH) effect and Hall measurements at low temperatures. By means of these magnetotransport measurements, a series of GaN/AlGaN heterostructures with different Al content of the AlGaN barrier were investigated. Since the sheet carrier density of the 2DEG in these semiconductor structures is strongly dependent on the Al content (n{sub s}=2 x 10{sup 12}-10{sup 13} cm{sup -2}), the variation of transport parameters was determined as a function of sheet carrier concentration. First, from the temperature dependence of the SdH oscillations the effective transport mass was calculated. A Hall bar structure with an additional gate contact was used as an alternative to tune the carrier density of a 2DEG system independent of varying structural parametes such as Al content. Thus, the scattering mechanisms were investigated in the carrier density region between 3 x 10{sup 12} and 9.5 x 10{sup 12} cm{sup -2}. The transport properties of subband electrons were studied for a 2DEG system with two occupied subbands. (orig.)

  12. Two-dimensional capillary origami

    Energy Technology Data Exchange (ETDEWEB)

    Brubaker, N.D., E-mail: nbrubaker@math.arizona.edu; Lega, J., E-mail: lega@math.arizona.edu

    2016-01-08

    We describe a global approach to the problem of capillary origami that captures all unfolded equilibrium configurations in the two-dimensional setting where the drop is not required to fully wet the flexible plate. We provide bifurcation diagrams showing the level of encapsulation of each equilibrium configuration as a function of the volume of liquid that it contains, as well as plots representing the energy of each equilibrium branch. These diagrams indicate at what volume level the liquid drop ceases to be attached to the endpoints of the plate, which depends on the value of the contact angle. As in the case of pinned contact points, three different parameter regimes are identified, one of which predicts instantaneous encapsulation for small initial volumes of liquid. - Highlights: • Full solution set of the two-dimensional capillary origami problem. • Fluid does not necessarily wet the entire plate. • Global energy approach provides exact differential equations satisfied by minimizers. • Bifurcation diagrams highlight three different regimes. • Conditions for spontaneous encapsulation are identified.

  13. Two-dimensional capillary origami

    International Nuclear Information System (INIS)

    Brubaker, N.D.; Lega, J.

    2016-01-01

    We describe a global approach to the problem of capillary origami that captures all unfolded equilibrium configurations in the two-dimensional setting where the drop is not required to fully wet the flexible plate. We provide bifurcation diagrams showing the level of encapsulation of each equilibrium configuration as a function of the volume of liquid that it contains, as well as plots representing the energy of each equilibrium branch. These diagrams indicate at what volume level the liquid drop ceases to be attached to the endpoints of the plate, which depends on the value of the contact angle. As in the case of pinned contact points, three different parameter regimes are identified, one of which predicts instantaneous encapsulation for small initial volumes of liquid. - Highlights: • Full solution set of the two-dimensional capillary origami problem. • Fluid does not necessarily wet the entire plate. • Global energy approach provides exact differential equations satisfied by minimizers. • Bifurcation diagrams highlight three different regimes. • Conditions for spontaneous encapsulation are identified.

  14. Two dimensional solid state NMR

    International Nuclear Information System (INIS)

    Kentgens, A.P.M.

    1987-01-01

    This thesis illustrates, by discussing some existing and newly developed 2D solid state experiments, that two-dimensional NMR of solids is a useful and important extension of NMR techniques. Chapter 1 gives an overview of spin interactions and averaging techniques important in solid state NMR. As 2D NMR is already an established technique in solutions, only the basics of two dimensional NMR are presented in chapter 2, with an emphasis on the aspects important for solid spectra. The following chapters discuss the theoretical background and applications of specific 2D solid state experiments. An application of 2D-J resolved NMR, analogous to J-resolved spectroscopy in solutions, to natural rubber is given in chapter 3. In chapter 4 the anisotropic chemical shift is mapped out against the heteronuclear dipolar interaction to obtain information about the orientation of the shielding tensor in poly-(oxymethylene). Chapter 5 concentrates on the study of super-slow molecular motions in polymers using a variant of the 2D exchange experiment developed by us. Finally chapter 6 discusses a new experiment, 2D nutation NMR, which makes it possible to study the quadrupole interaction of half-integer spins. 230 refs.; 48 figs.; 8 tabs

  15. Two-dimensional turbulent convection

    Science.gov (United States)

    Mazzino, Andrea

    2017-11-01

    We present an overview of the most relevant, and sometimes contrasting, theoretical approaches to Rayleigh-Taylor and mean-gradient-forced Rayleigh-Bénard two-dimensional turbulence together with numerical and experimental evidences for their support. The main aim of this overview is to emphasize that, despite the different character of these two systems, especially in relation to their steadiness/unsteadiness, turbulent fluctuations are well described by the same scaling relationships originated from the Bolgiano balance. The latter states that inertial terms and buoyancy terms balance at small scales giving rise to an inverse kinetic energy cascade. The main difference with respect to the inverse energy cascade in hydrodynamic turbulence [R. H. Kraichnan, "Inertial ranges in two-dimensional turbulence," Phys. Fluids 10, 1417 (1967)] is that the rate of cascade of kinetic energy here is not constant along the inertial range of scales. Thanks to the absence of physical boundaries, the two systems here investigated turned out to be a natural physical realization of the Kraichnan scaling regime hitherto associated with the elusive "ultimate state of thermal convection" [R. H. Kraichnan, "Turbulent thermal convection at arbitrary Prandtl number," Phys. Fluids 5, 1374-1389 (1962)].

  16. Characteristics of anomalous Hall effect in spin-polarized two-dimensional electron gases in the presence of both intrinsic, extrinsic, and external electric-field induced spin—orbit couplings

    International Nuclear Information System (INIS)

    Liu Song; Yan Yu-Zhen; Hu Liang-Bin

    2012-01-01

    The various competing contributions to the anomalous Hall effect in spin-polarized two-dimensional electron gases in the presence of both intrinsic, extrinsic and external electric-field induced spin—orbit coupling were investigated theoretically. Based on a unified semiclassical theoretical approach, it is shown that the total anomalous Hall conductivity can be expressed as the sum of three distinct contributions in the presence of these competing spin—orbit interactions, namely an intrinsic contribution determined by the Berry curvature in the momentum space, an extrinsic contribution determined by the modified Bloch band group velocity and an extrinsic contribution determined by spin—orbit-dependent impurity scattering. The characteristics of these competing contributions are discussed in detail in the paper. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  17. A two-dimensional fully analytical model with polarization effect for off-state channel potential and electric field distributions of GaN-based field-plated high electron mobility transistor

    International Nuclear Information System (INIS)

    Mao Wei; She Wei-Bo; Zhang Chao; Zhang Jin-Cheng; Zhang Jin-Feng; Liu Hong-Xia; Yang Lin-An; Zhang Kai; Zhao Sheng-Lei; Chen Yong-He; Zheng Xue-Feng; Hao Yue; Yang Cui; Ma Xiao-Hua

    2014-01-01

    In this paper, we present a two-dimensional (2D) fully analytical model with consideration of polarization effect for the channel potential and electric field distributions of the gate field-plated high electron mobility transistor (FP-HEMT) on the basis of 2D Poisson's solution. The dependences of the channel potential and electric field distributions on drain bias, polarization charge density, FP structure parameters, AlGaN/GaN material parameters, etc. are investigated. A simple and convenient approach to designing high breakdown voltage FP-HEMTs is also proposed. The validity of this model is demonstrated by comparison with the numerical simulations with Silvaco—Atlas. The method in this paper can be extended to the development of other analytical models for different device structures, such as MIS-HEMTs, multiple-FP HETMs, slant-FP HEMTs, etc. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  18. Two-dimensional simulations of laser–plasma interaction and hot electron generation in the context of shock-ignition research

    Czech Academy of Sciences Publication Activity Database

    Klimo, O.; Psikal, J.; Tikhonchuk, V.T.; Weber, Stefan A.

    2014-01-01

    Roč. 56, č. 5 (2014), 055010 ISSN 0741-3335 R&D Projects: GA MŠk ED1.1.00/02.0061; GA MŠk EE2.3.20.0279 Grant - others:ELI Beamlines(XE) CZ.1.05/1.1.00/02.0061; LaserZdroj (OP VK 3)(XE) CZ.1.07/2.3.00/20.0279 Institutional support: RVO:68378271 Keywords : laser plasma interaction * stimulated Raman scattering * hot electrons * particle-in-cell simulation Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 2.186, year: 2014

  19. Observation of two-dimensional p-type dopant diffusion across a p+-InP/n–-InGaAs interface using scanning electron microscopy

    International Nuclear Information System (INIS)

    Tsurumi, Daisuke; Hamada, Kotaro; Kawasaki, Yuji

    2013-01-01

    Scanning electron microscopy (SEM) with potential calculations has been shown to be effective for the detection of p-type dopant diffusion, even across a Zn doped p + -InP/non-doped n – -InGaAs/n + -InP heterojunction. Heterojunction samples were observed using SEM and the electrostatic potential was calculated from Zn concentration profiles obtained by secondary ion mass spectrometry. The sensitivity of SEM for the potential was derived from the SEM observations and potential calculation results. The results were then used to investigate the dependence of the SEM contrast on the Zn diffusion length across the p + -InP/non-doped n – -InGaAs interface. Accurate dopant mapping was difficult when the Zn diffusion length was shorter than 30 nm, because the heterojunction affects the potential at the interface. However, accurate dopant mapping was possible when the Zn diffusion length was longer than 30 nm, because the factor dominating the potential variation was not the heterojunction, but rather Zn diffusion 30 nm distant from the interface. Thus, Zn diffusion further than 30 nm from a Zn-doped p + -InP/non-doped n – -InGaAs interface can be effectively detected by secondary electron (SE) imaging. SE imaging with potential calculations can be widely used for accurate dopant mapping, even at heterojunctions, and is, therefore, expected to be of significant assistance to the compound semiconductor industry.

  20. First principles study of the electronic properties and band gap modulation of two-dimensional phosphorene monolayer: Effect of strain engineering

    Science.gov (United States)

    Phuc, Huynh V.; Hieu, Nguyen N.; Ilyasov, Victor V.; Phuong, Le T. T.; Nguyen, Chuong V.

    2018-06-01

    The effect of strain on the structural and electronic properties of monolayer phosphorene is studied by using first-principle calculations based on the density functional theory. The intra- and inter-bond length and bond angle for monolayer phosphorene is also evaluated. The intra- and inter-bond length and the bond angle for phosphorene show an opposite tendency under different directions of the applied strain. At the equilibrium state, monolayer phosphorene is a semiconductor with a direct band gap at the Γ-point of 0.91 eV. A direct-indirect band gap transition is found in monolayer phosphorene when both the compression and tensile strain are simultaneously applied along both zigzag and armchair directions. Under the applied compression strain, a semiconductor-metal transition for monolayer phosphorene is observed at -13% and -10% along armchair and zigzag direction, respectively. The direct-indirect and phase transition will largely constrain application of monolayer phosphorene to electronic and optical devices.