First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

Energy Technology Data Exchange (ETDEWEB)

Mann, Gregory W., E-mail: gmann@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Mesosphere, Inc., San Francisco, California 94105 (United States); Lee, Kyuho, E-mail: kyuholee@lbl.gov [Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 (United States); Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Synopsys, Inc., Mountain View, California 94043 (United States); Cococcioni, Matteo, E-mail: matteo.cococcioni@epfl.ch [Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, Lausanne (Switzerland); Smit, Berend, E-mail: Berend-Smit@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 (United States); Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion (Switzerland); Neaton, Jeffrey B., E-mail: jbneaton@lbl.gov [Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Physics, University of California, Berkeley, California 94720 (United States); Kavli Energy NanoSciences Institute at Berkeley, Berkeley, California 94720 (United States)

2016-05-07

We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). Using density functional theory with van der Waals dispersion-corrected functionals, we determine Hubbard U values ab initio through an established linear response procedure for M-MOF-74, for a number of different metal centers (M = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu). While our ab initio U values differ from those used in previous work, we show that they result in lattice parameters and electronic contributions to CO{sub 2}-MOF binding energies that lead to excellent agreement with experiments and previous results, yielding lattice parameters within 3%. In addition, U-dependent calculations for an example system, Co-MOF-74, suggest that the CO{sub 2} binding energy grows monotonically with the value of Hubbard U, with the binding energy shifting 4 kJ/mol (or 0.041 eV) over the range of U = 0-5.4 eV. These results provide insight into an approximate but computationally efficient means for calculation of small molecule binding energies to open-shell transition metal atoms in MOFs and suggest that the approach can be predictive with good accuracy, independent of the cations used and the availability of experimental data.

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

International Nuclear Information System (INIS)

Mann, Gregory W.; Lee, Kyuho; Cococcioni, Matteo; Smit, Berend; Neaton, Jeffrey B.

2016-01-01

We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). Using density functional theory with van der Waals dispersion-corrected functionals, we determine Hubbard U values ab initio through an established linear response procedure for M-MOF-74, for a number of different metal centers (M = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu). While our ab initio U values differ from those used in previous work, we show that they result in lattice parameters and electronic contributions to CO 2 -MOF binding energies that lead to excellent agreement with experiments and previous results, yielding lattice parameters within 3%. In addition, U-dependent calculations for an example system, Co-MOF-74, suggest that the CO 2 binding energy grows monotonically with the value of Hubbard U, with the binding energy shifting 4 kJ/mol (or 0.041 eV) over the range of U = 0-5.4 eV. These results provide insight into an approximate but computationally efficient means for calculation of small molecule binding energies to open-shell transition metal atoms in MOFs and suggest that the approach can be predictive with good accuracy, independent of the cations used and the availability of experimental data.

Unified one-band Hubbard model for magnetic and electronic spectra of the parent compounds of cuprate superconductors

Science.gov (United States)

Dalla Piazza, B.; Mourigal, M.; Guarise, M.; Berger, H.; Schmitt, T.; Zhou, K. J.; Grioni, M.; Rønnow, H. M.

2012-03-01

Using low-energy projection of the one-band t-t'-t'' Hubbard model we derive an effective spin Hamiltonian and its spin-wave expansion to order 1/S. We fit the spin-wave dispersion of several parent compounds to the high-temperature superconducting cuprates La2CuO4, Sr2CuO2Cl2, and Bi2Sr2YCu2O8. Our accurate quantitative determination of the one-band Hubbard model parameters allows prediction and comparison to experimental results. Among those we discuss the two-magnon Raman peak line shape, the K-edge resonant inelastic x-ray scattering 500-meV peak, and the high-energy kink in the angle-resolved photoemission spectroscopy quasiparticle dispersion, also known as the waterfall feature.

Self-energies, renormalization factor, Luttinger sum rule and quasiparticle structure of the Hubbard systems

International Nuclear Information System (INIS)

Lopez-Aguilar, F.; Costa-Quintana, J.

1992-01-01

In this paper, the authors give a method for obtaining the renormalized electronic structure of the Hubbard systems. The first step is the determination of the self-energy beyond the Hartree-Fock approximation. This self-energy is constructed from several dielectric response functions. The second step is the determination of the quasiparticle band structure calculation which is performed from an appropriate modification of the augmented plane wave method. The third step consists in the determination of the renormalized density of states deduced from the spectral functions. The analysis of the renormalized density of states of the strongly correlated systems leads to the conclusion that there exist three types of resonances in their electronic structures, the lower energy resonances (LER), the middle energy resonances (MER) and the upper energy resonances (UER). In addition, the authors analyze the conditions for which the Luttinger theorem is satisfied. All of these questions are determined in a characteristic example which allows to test the theoretical method

Moment approach for the attractive Hubbard model in two dimensions: superconductivity

Energy Technology Data Exchange (ETDEWEB)

Rodriguez-Nunez, J.J.; Cordeiro, C.; Delfino, A. [Universidade Federal Fluminense, Niteroi, RJ (Brazil). Inst. de Fisica

1997-12-31

Full text. Using the moment of Nolting (Z. Phys. 225, 25 (1972) for the attractive Hubbard model in the superconducting phase, we have derived a set of three non-linear equations, the electron density, the superconducting order parameter, and the narrowing factor. Our starting point is the Ansatz that the diagonal spectral density is composed of three peaks while the off-diagonal spectral functional is composed of two. The third band, or upper Hubbard band, strongly renormalizes the other two, making the energy gap K dependent while the order parameter is pure s-wave. Our approach recuperates the BCS limit, weak coupling (U/t <<1) in a natural way. We solve these non-linear equations in a self-consistent way for intermediate coupling for U/t {approx} -4.0. Here we report the order parameter as function of temperature and compare it with the BCS result. (author)

Alternating chain with Hubbard-type interactions: renormalization group analysis

International Nuclear Information System (INIS)

Buzatu, F. D.; Jackeli, G.

1998-01-01

A large amount of work has been devoted to the study of alternating chains for a better understanding of the high-T c superconductivity mechanism. The same phenomenon renewed the interest in the Hubbard model and in its one-dimensional extensions. In this work we investigate, using the Renormalization Group (RG) method, the effect of the Hubbard-type interactions on the ground-state properties of a chain with alternating on-site atomic energies. The one-particle Hamiltonian in the tight binding approximation corresponding to an alternating chain with two nonequivalent sites per unit cell can be diagonalized by a canonical transformation; one gets a two band model. The Hubbard-type interactions give rise to both intra- and inter-band couplings; however, if the gap between the two bands is sufficiently large and the system is more than half-filled, as for the CuO 3 chain occurring in high-T c superconductors, the last ones can be neglected in describing the low energy physics. We restrict our considerations to the Hubbard-type interactions (upper band) in the particular case of alternating on-site energies and equal hopping amplitudes. The standard RG analysis (second order) is done in terms of the g-constants describing the elementary processes of forward, backward and Umklapp scatterings: their expressions are obtained by evaluating the Hubbard-type interactions (upper band) at the Fermi points. Using the scaling to the exact soluble models Tomonaga-Luttinger and Luther-Emery, we can predict the low energy physics of our system. The ground-state phase diagrams in terms of the model parameters and at arbitrary band filling are determined, where four types of instabilities have been considered: Charge Density Waves (CDW), Spin Density Waves (SDW), Singlet Superconductivity (SS) and Triplet Superconductivity (TS). The 3/4-filled case in terms of some renormalized Hubbard constants is presented. The relevance of our analysis to the case of the undistorted 3/4-filled Cu

Electronic structure of EuN: Growth, spectroscopy, and theory

DEFF Research Database (Denmark)

Richter, J. H.; Ruck, B.J.; Simpson, M.

2011-01-01

and the lowest-lying 8S multiplet. The Hubbard-I model is also in good agreement with purely atomic multiplet calculations for the Eu M-edge XAS. LSDA+U and DMFT calculations find a metallic ground state, while QSGW results predict a direct band gap at X for EuN of about 0.9 eV that matches closely an absorption...... and QSGW models capture the density of conduction band states better than does LSDA+U. Only the Hubbard-I model contains a correct description of the Eu 4f atomic multiplets and locates their energies relative to the band states, and we see some evidence in XAS for hybridization between the conduction band...... edge seen in optical transmittance at 0.9 eV, and a smaller indirect gap. Overall, the combination of theoretical methods and spectroscopies provides insights into the complex nature of the electronic structure of this material. The results imply that EuN is a narrow-band-gap semiconductor that lies...

About long range pairing correlations in the Hubbard U-t-t' models

International Nuclear Information System (INIS)

Moreo, A.

1991-01-01

Using a quantum Monte Carlo method the authors measured pair correlation functions with different symmetries as a function of the filling, U/t and t'/t for the Hubbard and U-t-t' models. For the first time the Monte Carlo results are presented for U/t larger than the bandwidth 8t, away from half-filling. D-wave and extended S-wave pairing correlations are enhanced. D-wave pairing is stronger at half-filling but this behavior is reversed when the filling decreases. However, none of the eight pairing correlations that were studied increases as a function of lattice size, which makes the existence of long range superconducting order unlikely. (author). 10 refs.; 5 figs

Finite-temperature dynamics of the Mott insulating Hubbard chain

Science.gov (United States)

Nocera, Alberto; Essler, Fabian H. L.; Feiguin, Adrian E.

2018-01-01

We study the dynamical response of the half-filled one-dimensional Hubbard model for a range of interaction strengths U and temperatures T by a combination of numerical and analytical techniques. Using time-dependent density matrix renormalization group computations we find that the single-particle spectral function undergoes a crossover to a spin-incoherent Luttinger liquid regime at temperatures T ˜J =4 t2/U for sufficiently large U >4 t . At smaller values of U and elevated temperatures the spectral function is found to exhibit two thermally broadened bands of excitations, reminiscent of what is found in the Hubbard-I approximation. The dynamical density-density response function is shown to exhibit a finite-temperature resonance at low frequencies inside the Mott gap, with a physical origin similar to the Villain mode in gapped quantum spin chains. We complement our numerical computations by developing an analytic strong-coupling approach to the low-temperature dynamics in the spin-incoherent regime.

Phase diagram of the Hubbard model with arbitrary band filling: renormalization group approach

International Nuclear Information System (INIS)

Cannas, Sergio A.; Cordoba Univ. Nacional; Tsallis, Constantino.

1991-01-01

The finite temperature phase diagram of the Hubbard model in d = 2 and d = 3 is calculated for arbitrary values of the parameter U/t and chemical potential μ using a quantum real space renormalization group. Evidence for a ferromagnetic phase at low temperatures is presented. (author). 15 refs., 5 figs

Cold Attractive Spin Polarized Fermi Lattice Gases and the Doped Positive U Hubbard Model

International Nuclear Information System (INIS)

Moreo, Adriana; Scalapino, D. J.

2007-01-01

Experiments on polarized fermion gases performed by trapping ultracold atoms in optical lattices allow the study of an attractive Hubbard model for which the strength of the on-site interaction is tuned by means of a Feshbach resonance. Using a well-known particle-hole transformation we discuss how results obtained for this system can be reinterpreted in the context of a doped repulsive Hubbard model. In particular, we show that the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) state corresponds to the striped state of the two-dimensional doped positive U Hubbard model. We then use the results of numerical studies of the striped state to relate the periodicity of the FFLO state to the spin polarization. We also comment on the relationship of the d x 2 -y 2 superconducting phase of the doped 2D repulsive Hubbard model to a d-wave spin density wave state for the attractive case

SINGLE-BAND, TRIPLE-BAND, OR MULTIPLE-BAND HUBBARD MODELS

NARCIS (Netherlands)

ESKES, H; SAWATZKY, GA

1991-01-01

The relevance of different models, such as the one-band t-J model and the three-band Emery model, as a realistic description of the electronic structure of high-T(c) materials is discussed. Starting from a multiband approach using cluster calculations and an impurity approach, the following

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.

Ab inito calculations of Hubbard parameters for NiO and Gd crystals

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A. R Faghihi and S Jalali Asadabadi

2008-07-01

Full Text Available   In this research the Hubbard parameters have been calculated for NiO and Gd crystals, as two strongly correlated systems with partially full 3d and 4f levels, respectively. The calculations were performed within the density functional theory (DFT using the augmented plane waves plus the local orbitat (APW+lo method. We constructed a suitable supercell and found that the Hubbard parameters for the NiO and Gd compounds are equal to 5.9 eV and 5.7 eV, respectively. Our results are in good agreement with experimental data and results of other computational methods. Then we used the obtained parameters to study the structural properties of NiO and Gd by means of LDA+U approximation. Our results calculated by the LDA+U method which are in better agreement with the experiment show a significant improvement compared to the GGA approximation. The result shows that our method for calculating U parameter can be considered as a satisfactory method to study a strongly correlated system.

Emergent low-energy bound states in the two-orbital Hubbard model

Science.gov (United States)

Núñez-Fernández, Y.; Kotliar, G.; Hallberg, K.

2018-03-01

A repulsive Coulomb interaction between electrons in different orbitals in correlated materials can give rise to bound quasiparticle states. We study the nonhybridized two-orbital Hubbard model with intra- (inter)orbital interaction U (U12) and different bandwidths using an improved dynamical mean-field theory numerical technique which leads to reliable spectra on the real energy axis directly at zero temperature. We find that a finite density of states at the Fermi energy in one band is correlated with the emergence of well-defined quasiparticle states at excited energies Δ =U -U12 in the other band. These excitations are interband holon-doublon bound states. At the symmetric point U =U12 , the quasiparticle peaks are located at the Fermi energy, leading to a simultaneous and continuous Mott transition settling a long-standing controversy.

The effects of 5f localization on the electronic and magnetic properties of the hexagonal U{sub 3}ZrSb{sub 5}

Energy Technology Data Exchange (ETDEWEB)

Merabiha, O.; Seddik, T. [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, Mascara 29000 (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, Mascara 29000 (Algeria); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar (Pakistan); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Takagiwa, Y. [Department of Advanced Materials Science, The University of Tokyo (Japan); Bin Omran, S. [Department of Physics and Astronomy, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Rached, D. [Magnetic Materials Laboratory, Department of Physics, Faculty of Sciences, University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes (Algeria)

2014-02-15

Highlights: • The calculated structural parameters of hexagonal U{sub 3}ZrSb{sub 5} are found in good agreement with the experimental data. • U{sub 3}ZrSb{sub 5} is found to be ferromagnetic material. • Evident effects of the Hubbard U parameter in the uranium “5f” states are noted. • Our band structure calculation show the metallic behavior of this ferromagnetic compound. • The thermodynamic properties are predicted through the quasi-harmonic Debye model. -- Abstract: Structural, magnetic, electronic and thermodynamic properties of the hexagonal U{sub 3}ZrSb{sub 5} are theoretically investigated by using the full potential linearized augmented plane wave plus local orbital’s (FP-LAPW + lo) method. The exchange–correlation potential was treated with the generalized gradient approximation GGA of Wu and Cohen. Moreover, the GGA + U approximation (where U is the Hubbard correlation terms) is employed to treat the f electrons properly. The calculated structural parameters are in good agreement with the experimental data. The magnetic study reveals that U{sub 3}ZrSb{sub 5} is a ferromagnetic material. Furthermore, we present a comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA + U schemes. Our band structure calculations show the metallic behavior of this ferromagnetic compound. The thermodynamic properties are predicted through the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variation of relative change in volume, heat capacities and the Debye temperature with temperature and pressure are successfully achieved.

Magnetic excitation spectra of strongly correlated quasi-one-dimensional systems: Heisenberg versus Hubbard-like behavior

Science.gov (United States)

Nocera, A.; Patel, N. D.; Fernandez-Baca, J.; Dagotto, E.; Alvarez, G.

2016-11-01

We study the effects of charge degrees of freedom on the spin excitation dynamics in quasi-one-dimensional magnetic materials. Using the density matrix renormalization group method, we calculate the dynamical spin structure factor of the Hubbard model at half electronic filling on a chain and on a ladder geometry, and compare the results with those obtained using the Heisenberg model, where charge degrees of freedom are considered frozen. For both chains and two-leg ladders, we find that the Hubbard model spectrum qualitatively resembles the Heisenberg spectrum—with low-energy peaks resembling spinonic excitations—already at intermediate on-site repulsion as small as U /t ˜2 -3 , although ratios of peak intensities at different momenta continue evolving with increasing U /t converging only slowly to the Heisenberg limit. We discuss the implications of these results for neutron scattering experiments and we propose criteria to establish the values of U /t of quasi-one-dimensional systems described by one-orbital Hubbard models from experimental information.

Electron correlations in narrow band systems

International Nuclear Information System (INIS)

Kishore, R.

1983-01-01

The effect of the electron correlations in narrow bands, such as d(f) bands in the transition (rare earth) metals and their compounds and the impurity bands in doped semiconductors is studied. The narrow band systems is described, by the Hubbard Hamiltonian. By proposing a local self-energy for the interacting electron, it is found that the results are exact in both atomic and band limits and reduce to the Hartree Fock results for U/Δ → 0, where U is the intra-atomic Coulomb interaction and Δ is the bandwidth of the noninteracting electrons. For the Lorentzian form of the density of states of the noninteracting electrons, this approximation turns out to be equivalent to the third Hubbard approximation. A simple argument, based on the mean free path obtained from the imaginary part of the self energy, shows how the electron correlations can give rise to a discontinous metal-nonmetal transition as proposed by Mott. The band narrowing and the existence of the satellite below the Fermi energy in Ni, found in photoemission experiments, can also be understood. (Author) [pt

Mean-field results of the multiple-band extended Hubbard model for the square-planar CuO2 lattice

International Nuclear Information System (INIS)

Nimkar, S.; Sarma, D.D.; Krishnamurthy, H.R.; Ramasesha, S.

1993-01-01

We obtain metal-insulator phase diagrams at half-filling for the five-band extended Hubbard model of the square-planar CuO 2 lattice treated within a Hartree-Fock mean-field approximation, allowing for spiral spin-density waves. We indicate the existence of an insulating phase (covalent insulator) characterized by strong covalency effects, not identified in the earlier Zaanen-Sawatzky-Allen phase diagram. While the insulating phase is always antiferromagnetic, we also obtain an antiferromagnetic metallic phase for a certain range of interaction parameters. Performing a nonperturbative calculation of J eff , the in-plane antiferromagnetic interaction is presented as a function of the parameters in the model. We also calculate the band gap and magnetic moments at various sites and discuss critically the contrasting interpretation of the electronic structure of high-T c materials arising from photoemission and neutron-scattering experiments

Hierarchical relaxation dynamics in a tilted two-band Bose-Hubbard model

Science.gov (United States)

Cosme, Jayson G.

2018-04-01

We numerically examine slow and hierarchical relaxation dynamics of interacting bosons described by a tilted two-band Bose-Hubbard model. The system is found to exhibit signatures of quantum chaos within the spectrum and the validity of the eigenstate thermalization hypothesis for relevant physical observables is demonstrated for certain parameter regimes. Using the truncated Wigner representation in the semiclassical limit of the system, dynamics of relevant observables reveal hierarchical relaxation and the appearance of prethermalized states is studied from the perspective of statistics of the underlying mean-field trajectories. The observed prethermalization scenario can be attributed to different stages of glassy dynamics in the mode-time configuration space due to dynamical phase transition between ergodic and nonergodic trajectories.

Rigorous derivation of the mean-field green functions of the two-band Hubbard model of superconductivity

International Nuclear Information System (INIS)

Adam, G.; Adam, S.

2007-01-01

The Green function (GF) equation of motion technique for solving the effective two-band Hubbard model of high-T c superconductivity in cuprates rests on the Hubbard operator (HO) algebra. We show that, if we take into account the invariance to translations and spin reversal, the HO algebra results in invariance properties of several specific correlation functions. The use of these properties allows rigorous derivation and simplification of the expressions of the frequency matrix (FM) and of the generalized mean-field approximation (GMFA) Green functions (GFs) of the model. For the normal singlet hopping and anomalous exchange pairing correlation functions which enter the FM and GMFA-GFs, the use of spectral representations allows the identification and elimination of exponentially small quantities. This procedure secures the reduction of the correlation order to the GMFA-GF expressions

Hubbard-U corrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations

DEFF Research Database (Denmark)

Patrick, Christopher; Thygesen, Kristian Sommer

2016-01-01

In non-self-consistent calculations of the total energy within the random-phase approximation (RPA) for electronic correlation, it is necessary to choose a single-particle Hamiltonian whose solutions are used to construct the electronic density and noninteracting response function. Here we...... investigate the effect of including a Hubbard-U term in this single-particle Hamiltonian, to better describe the on-site correlation of 3d electrons in the transitionmetal compounds ZnS, TiO2, and NiO.We find that the RPA lattice constants are essentially independent of U, despite large changes...... in the underlying electronic structure. We further demonstrate that the non-selfconsistent RPA total energies of these materials have minima at nonzero U. Our RPA calculations find the rutile phase of TiO2 to be more stable than anatase independent of U, a result which is consistent with experiments...

ISM band to U-NII band frequency transverter and method of frequency transversion

Science.gov (United States)

Stepp, Jeffrey David [Grandview, MO; Hensley, Dale [Grandview, MO

2006-09-12

A frequency transverter (10) and method for enabling bi-frequency dual-directional transfer of digitally encoded data on an RF carrier by translating between a crowded or otherwise undesirable first frequency band, such as the 2.4 GHz ISM band, and a less-crowded or otherwise desirable second frequency band, such as the 5.0 GHz 6.0 GHz U-NII band. In a preferred embodiment, the transverter (10) connects between an existing data radio (11) and its existing antenna (30), and comprises a bandswitch (12); an input RF isolating device (14); a transmuter (16); a converter (18); a dual output local oscillator (20); an output RF isolating device (22); and an antenna (24) tuned to the second frequency band. The bandswitch (12) allows for bypassing the transverter (10), thereby facilitating its use with legacy systems. The transmuter (14) and converter (16) are adapted to convert to and from, respectively, the second frequency band.

Generalized Hubbard Hamiltonian: renormalization group approach

International Nuclear Information System (INIS)

Cannas, S.A.; Tamarit, F.A.; Tsallis, C.

1991-01-01

We study a generalized Hubbard Hamiltonian which is closed within the framework of a Quantum Real Space Renormalization Group, which replaces the d-dimensional hypercubic lattice by a diamond-like lattice. The phase diagram of the generalized Hubbard Hamiltonian is analyzed for the half-filled band case in d = 2 and d = 3. Some evidence for superconductivity is presented. (author). 44 refs., 12 figs., 2 tabs

Influence of spin and charge fluctuations on spectra of the two-dimensional Hubbard model

Science.gov (United States)

Sherman, A.

2018-05-01

The influence of spin and charge fluctuations on spectra of the two-dimensional fermionic Hubbard model is considered using the strong coupling diagram technique. Infinite sequences of diagrams containing ladder inserts, which describe the interaction of electrons with these fluctuations, are summed, and obtained equations are self-consistently solved for the ranges of Hubbard repulsions , temperatures and electron concentrations with t the intersite hopping constant. For all considered U the system exhibits a transition to the long-range antiferromagnetic order at . At the same time no indication of charge ordering is observed. Obtained solutions agree satisfactorily with results of other approaches and obey moments sum rules. In the considered region of the U-T plane, the curve separating metallic solutions passes from at the highest temperatures to U  =  2t at for half-filling. If only short-range fluctuations are allowed for the remaining part of this region is occupied by insulating solutions. Taking into account long-range fluctuations leads to strengthening of maxima tails, which transform a part of insulating solutions into bad-metal states. For low T, obtained results allow us to trace the gradual transition from the regime of strong correlations with the pronounced four-band structure and well-defined Mott gap for to the Slater regime of weak correlations with the spectral intensity having a dip along the boundary of the magnetic Brillouin zone due to an antiferromagnetic ordering for . For and doping leads to the occurrence of a pseudogap near the Fermi level, which is a consequence of the splitting out of a narrow band from a Hubbard subband. Obtained spectra feature waterfalls and Fermi arcs, which are similar to those observed in hole-doped cuprates.

Single-particle spectral density of the Hubbard model

NARCIS (Netherlands)

Mehlig, B.; Eskes, H.; Hayn, R.; Meinders, M.B.J.

1995-01-01

We calculate the single-particle spectral function for the Hubbard model within the framework of a projection technique equivalent to the two-pole approximation. We show that the two-pole approximation can be well understood as an average characterization of the upper and the lower Hubbard bands,

SINGLE-PARTICLE SPECTRAL DENSITY OF THE HUBBARD-MODEL

NARCIS (Netherlands)

MEHLIG, B; ESKES, H; HAYN, R; MEINDERS, MBJ

1995-01-01

We calculate the single-particle spectral function for the Hubbard model within the framework of a projection technique equivalent to the two-pole approximation. We show that the two-pole approximation can be well understood as an average characterization of the upper and the lower Hubbard bands,

Distinct solutions of infinite U Hubbard model through nested Bethe ansatz and Gutzwiller projection operator approach

International Nuclear Information System (INIS)

Mishra, A.K.; Kishore, R.

2009-01-01

The exact nested Bethe ansatz solution for the one dimensional (1-D) U infinity Hubbard model show that the state vectors are a product of spin-less fermion and spin wavefunctions, or an appropriate superposition of such factorized wavefunctions. The spin-less fermion component of the wavefunctions ensures no double occupancy at any site. It had been demonstrated that the nested Bethe ansatz wavefunctions in the U infinity limit obey orthofermi statistics. Gutzwiller projection operator formalism is the another well known technique employed to handle U infinity Hubbard model. In general, this approach does not lead to spin-less fermion wavefunctions. Therefore, the nested Bethe ansatz and Gutzwiller projection operator approach give rise to different kinds of the wavefunctions for the U infinity limit of 1-D Hubbard Hamiltonian. To compare the consequences of this dissimilarity in the wavefunctions, we have obtained the ground state energy of a finite system consisting of three particles on a four site closed chain. It is shown that in the nested Bethe ansatz implemented through orthofermion algebra, all the permissible 2 3 spin configurations are degenerate in the ground state. This eight fold degeneracy of the ground state is absent in the Gutzwiller projection operator approach. This finding becomes relevant in the context of known exact U infinity results, which require that all the energy levels are 2 N -fold degenerate for an N particle system.

Semiconductor of spinons: from Ising band insulator to orthogonal band insulator.

Science.gov (United States)

Farajollahpour, T; Jafari, S A

2018-01-10

We use the ionic Hubbard model to study the effects of strong correlations on a two-dimensional semiconductor. The spectral gap in the limit where on-site interactions are zero is set by the staggered ionic potential, while in the strong interaction limit it is set by the Hubbard U. Combining mean field solutions of the slave spin and slave rotor methods, we propose two interesting gapped phases in between: (i) the insulating phase before the Mott phase can be viewed as gapping a non-Fermi liquid state of spinons by the staggered ionic potential. The quasi-particles of underlying spinons are orthogonal to physical electrons, giving rise to the 'ARPES-dark' state where the ARPES gap will be larger than the optical and thermal gap. (ii) The Ising insulator corresponding to ordered phase of the Ising variable is characterized by single-particle excitations whose dispersion is controlled by Ising-like temperature and field dependences. The temperature can be conveniently employed to drive a phase transition between these two insulating phases where Ising exponents become measurable by ARPES and cyclotron resonance. The rare earth monochalcogenide semiconductors where the magneto-resistance is anomalously large can be a candidate system for the Ising band insulator. We argue that the Ising and orthogonal insulating phases require strong enough ionic potential to survive the downward renormalization of the ionic potential caused by Hubbard U.

Semiconductor of spinons: from Ising band insulator to orthogonal band insulator

Science.gov (United States)

Farajollahpour, T.; Jafari, S. A.

2018-01-01

We use the ionic Hubbard model to study the effects of strong correlations on a two-dimensional semiconductor. The spectral gap in the limit where on-site interactions are zero is set by the staggered ionic potential, while in the strong interaction limit it is set by the Hubbard U. Combining mean field solutions of the slave spin and slave rotor methods, we propose two interesting gapped phases in between: (i) the insulating phase before the Mott phase can be viewed as gapping a non-Fermi liquid state of spinons by the staggered ionic potential. The quasi-particles of underlying spinons are orthogonal to physical electrons, giving rise to the ‘ARPES-dark’ state where the ARPES gap will be larger than the optical and thermal gap. (ii) The Ising insulator corresponding to ordered phase of the Ising variable is characterized by single-particle excitations whose dispersion is controlled by Ising-like temperature and field dependences. The temperature can be conveniently employed to drive a phase transition between these two insulating phases where Ising exponents become measurable by ARPES and cyclotron resonance. The rare earth monochalcogenide semiconductors where the magneto-resistance is anomalously large can be a candidate system for the Ising band insulator. We argue that the Ising and orthogonal insulating phases require strong enough ionic potential to survive the downward renormalization of the ionic potential caused by Hubbard U.

Electronic structure and equation of state of Sm2Co17 from first-principles DFT+ U

Science.gov (United States)

Huang, Patrick; Butch, Nicholas P.; Jeffries, Jason R.; McCall, Scott K.

2013-03-01

Rare-earth intermetallics have important applications as permanent magnet materials, and the rational optimization of their properties would benefit greatly from guidance from ab initio modeling. However, these systems are particularly challenging for current electronic structure methods. Here, we present an ab initio study of the prototype material Sm2Co17 and related compounds, using density functional theory with a Hubbard correction for the Sm 4 f-electrons (DFT+ U method) and ultrasoft pseudopotentials. The Hubbard U parameter is derived from first principles [Cococcioni and de Gironcoli, PRB 71, 035105 (2005)], not fit to experiment. Our calculations are in good agreement with recent photoemission measurements at ambient pressure and the equation of state up to 40 GPa, thus supporting the validity of our DFT+ U model. Prepared by LLNL under Contract DE-AC52-07NA27344.

Superconducting, magnetic, and charge correlations in the doped two-chain Hubbard model

International Nuclear Information System (INIS)

Asai, Y.

1995-01-01

We have studied the superconducting, magnetic, and charge correlation functions and the spin excitation spectrum in the doped two-chain Hubbard model by projector Monte Carlo and Lanczos diagonalization methods. The exponent of the interchain singlet superconducting correlation function, γ, is found to be close to 2.0 as long as two distinct noninteracting bands cross the Fermi level. Magnetic and charge correlation functions decay more rapidly than or as fast as the interchain singlet superconducting correlation function along the chains. The superconducting correlation in the doped two-chain Hubbard model is the most long-range correlation studied here. Implications of the results for the possible universality class of the doped two-chain Hubbard model are discussed

DFT+U study of defects in bulk rutile TiO₂

DEFF Research Database (Denmark)

Stausholm-Møller, Jess; Kristoffersen, Henrik Høgh; Hinnemann, Berit

2010-01-01

phase of bulk titanium dioxide. We find that by applying a sufficiently large value for the Hubbard-U parameter of the Ti 3d states, the excess electrons localize spatially at the Ti sites and appear as states in the band gap. At U = 2.5 eV, the position in energy of these gap states are in fair...... is that regardless of which structural defect is the origin of the gap states, at U = 2.5 eV, these states are found to have their mean energies within a few hundredths of an eV from 0.94 eV below the conduction band minimum.......We present a systematic study of electronic gap states in defected titania using our implementation of the Hubbard-U approximation in the grid-based projector-augmented wave density functional theory code, GPAW. The defects considered are Ti interstitials, O vacancies, and H dopants in the rutile...

Enhanced pairing susceptibility in a photodoped two-orbital Hubbard model

Science.gov (United States)

Werner, Philipp; Strand, Hugo U. R.; Hoshino, Shintaro; Murakami, Yuta; Eckstein, Martin

2018-04-01

Local spin fluctuations provide the glue for orbital-singlet spin-triplet pairing in the doped Mott insulating regime of multiorbital Hubbard models. At large Hubbard repulsion U , the pairing susceptibility is nevertheless tiny because the pairing interaction cannot overcome the suppression of charge fluctuations. Using nonequilibrium dynamical mean field simulations of the two-orbital Hubbard model, we show that out of equilibrium the pairing susceptibility in this large-U regime can be strongly enhanced by creating a photoinduced population of the relevant charge states. This enhancement is supported by the long lifetime of photodoped charge carriers and a built-in cooling mechanism in multiorbital Hubbard systems.

An introduction to the Hubbard model

International Nuclear Information System (INIS)

Ercolessi, E.; Morandi, G.; Pieri, P.

1997-01-01

In these notes we review some of the basic features of the 2D Hubbard model, thought of as the appropriate model for the description of the Cu - O planes in the cuprate superconductors. We discuss breifly the weak-coupling regime of the model and, in the opposite limit, the mapping of the one band Hubbard model onto an AFM Heisenberg model at half filling and onto the t - J model below half filling. We discuss next Emery's three band model and its mapping onto the so-called ''spin-fermion'' model. Its continuum limit is discussed by making use of an adiabatic followed by a gradient expansion. We review briefly how the model maps onto a nonlinear sigma model and some of the features of the latter. (orig.)

Band-Structure of Thallium by the LMTO Method

DEFF Research Database (Denmark)

Holtham, P. M.; Jan, J. P.; Skriver, Hans Lomholt

1977-01-01

by an energy gap. The 6d and 7s bands were found to be far above the Fermi level and the 5d states were found to be far below it. Fermi surface properties and the electronic specific heat are computed and compared with experiment. The joint density of states has also been computed and is in reasonable...... and p bands for the HCP structure. Energy bands have been evaluated both with and without spin-orbit coupling which is particularly large in thallium. Energy bands close to the Fermi level were found to be mainly 6p like in character. The 6s states lay below the 6p bands and were separated from them......The relativistic band structure of thallium has been calculated using the linear muffin-tin orbital (LMTO) method. The positions and extents of the bands were found to follow the Wigner-Seitz rule approximately, and the origin of the dispersion of the bands was established from the canonical s...

Edge-Corrected Mean-Field Hubbard Model: Principle and Applications in 2D Materials

Directory of Open Access Journals (Sweden)

Xi Zhang

2017-05-01

Full Text Available This work reviews the current progress of tight-binding methods and the recent edge-modified mean-field Hubbard model. Undercoordinated atoms (atoms not fully coordinated exist at a high rate in nanomaterials with their impact overlooked. A quantum theory was proposed to calculate electronic structure of nanomaterials by incorporating bond order-length-strength (BOLS correlation to mean-field Hubbard model, i.e., BOLS-HM. Consistency between the BOLS-HM calculation and density functional theory (DFT calculation on 2D materials verified that (i bond contractions and potential well depression occur at the edge of graphene, phosphorene, and antimonene nanoribbons; (ii the physical origin of the band gap opening of graphene, phosphorene, and antimonene nanoribbons lays in the enhancement of edge potentials and hopping integrals due to the shorter and stronger bonds between undercoordinated atoms; (iii the band gap of 2D material nanoribbons expand as the width decreases due to the increasing under-coordination effects of edges which modulates the conductive behaviors; and (iv non-bond electrons at the edges and atomic vacancies of 2D material accompanied with the broken bond contribute to the Dirac-Fermi polaron (DFP with a local magnetic moment.

Spin-spin correlations in the tt'-Hubbard model

International Nuclear Information System (INIS)

Husslein, T.; Newns, D.M.; Mattutis, H.G.; Pattnaik, P.C.; Morgenstern, I.; Singer, J.M.; Fettes, W.; Baur, C.

1994-01-01

We present calculations of the tt'-Hubbard model using Quantum Monte Carlo techniques. The parameters are chosen so that the van Hove Singularity in the density of states and the Fermi level coincide. We study the behaviour of the system with increasing Hubbard interaction U. Special emphasis is on the spin-spin correlation (SSC). Unusual behaviour for large U is observed there and in the momentum distribution function (n(q)). (orig.)

Optical conductivity of the Hubbard model

International Nuclear Information System (INIS)

Vicente Alvarez, J.J.; Balseiro, C.A.; Ceccatto, H.A.

1996-07-01

We study the response to a static electric field (charge stiffness) and the frequency-dependent conductivity of the Hubbard model in a resonant-valence-bond-type paramagnetic phase. This phase is described by means of a charge and spin rotational-invariant approach, based on a mixed fermion-boson representation of the original strongly correlated electrons. We found that the Mott transition at half filling is well described by the charge stiffness behaviour, and that the values for this quantity off half filling agree reasonably well with numerical results. Furthermore, for the frequency-dependent conductivity we trace back the origin of the band which appears inside the Hubbard gap to magnetic pair breaking. This points to a magnetic origin of midinfrared band in high-T c compounds, with no relation to superconductivity. (author). 12 refs, 2 tabs

Band structure of semiconductors

CERN Document Server

Tsidilkovski, I M

2013-01-01

Band Structure of Semiconductors provides a review of the theoretical and experimental methods of investigating band structure and an analysis of the results of the developments in this field. The book presents the problems, methods, and applications in the study of band structure. Topics on the computational methods of band structure; band structures of important semiconducting materials; behavior of an electron in a perturbed periodic field; effective masses and g-factors for the most commonly encountered band structures; and the treatment of cyclotron resonance, Shubnikov-de Haas oscillatio

GW quasiparticle bandgaps of anatase TiO2 starting from DFT + U.

Science.gov (United States)

Patrick, Christopher E; Giustino, Feliciano

2012-05-23

We investigate the quasiparticle band structure of anatase TiO(2), a wide gap semiconductor widely employed in photovoltaics and photocatalysis. We obtain GW quasiparticle energies starting from density-functional theory (DFT) calculations including Hubbard U corrections. Using a simple iterative procedure we determine the value of the Hubbard parameter yielding a vanishing quasiparticle correction to the fundamental bandgap of anatase TiO(2). The bandgap (3.3 eV) calculated using this optimal Hubbard parameter is smaller than the value obtained by applying many-body perturbation theory to standard DFT eigenstates and eigenvalues (3.7 eV). We extend our analysis to the rutile polymorph of TiO(2) and reach similar conclusions. Our work highlights the role of the starting non-interacting Hamiltonian in the calculation of GW quasiparticle energies in TiO(2) and suggests an optimal Hubbard parameter for future calculations.

Antiferromagnetic order in the Hubbard model on the Penrose lattice

Science.gov (United States)

Koga, Akihisa; Tsunetsugu, Hirokazu

2017-12-01

We study an antiferromagnetic order in the ground state of the half-filled Hubbard model on the Penrose lattice and investigate the effects of quasiperiodic lattice structure. In the limit of infinitesimal Coulomb repulsion U →+0 , the staggered magnetizations persist to be finite, and their values are determined by confined states, which are strictly localized with thermodynamics degeneracy. The magnetizations exhibit an exotic spatial pattern, and have the same sign in each of cluster regions, the size of which ranges from 31 sites to infinity. With increasing U , they continuously evolve to those of the corresponding spin model in the U =∞ limit. In both limits of U , local magnetizations exhibit a fairly intricate spatial pattern that reflects the quasiperiodic structure, but the pattern differs between the two limits. We have analyzed this pattern change by a mode analysis by the singular value decomposition method for the fractal-like magnetization pattern projected into the perpendicular space.

The Langevin method and Hubbard-like models

International Nuclear Information System (INIS)

Gross, M.; Hamber, H.

1989-01-01

The authors reexamine the difficulties associated with application of the Langevin method to numerical simulation of models with non-positive definite statistical weights, including the Hubbard model. They show how to avoid the violent crossing of the zeroes of the weight and how to move those nodes away from the real axis. However, it still appears necessary to keep track of the sign (or phase) of the weight

Anatase-rutile phase transformation of titanium dioxide bulk material: a DFT + U approach

International Nuclear Information System (INIS)

Vu, Nam H; Le, Hieu V; Cao, Thi M; Pham, Viet V; Le, Hung M; Nguyen-Manh, Duc

2012-01-01

The anatase-rutile phase transformation of TiO 2 bulk material is investigated using a density functional theory (DFT) approach in this study. According to the calculations employing the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional with the Vanderbilt ultrasoft pseudopotential, it is suggested that the anatase phase is more energetically stable than rutile, which is in variance with the experimental observations. Consequently, the DFT + U method is employed in order to predict the correct structural stability in titania from electronic-structure-based total energy calculations. The Hubbard U term is determined by examining the band structure of rutile with various values of U from 3 to 10 eV. At U = 5 eV, a theoretical bandgap for rutile is obtained as 3.12 eV, which is in very good agreement with the reported experimental bandgap. Hence, we choose the DFT + U method (with U = 5 eV) to investigate the transformation pathway using the newly-developed solid-state nudged elastic band (ss-NEB) method, and consequently obtain an intermediate transition structure that is 9.794 eV per four-TiO 2 above the anatase phase. When the Ti-O bonds in the transition state are examined using charge density analysis, seven Ti-O bonds (out of 24 bonds in the anatase unit cell) are broken, and this result is in excellent agreement with a previous experimental study (Penn and Banfield 1999 Am. Miner. 84 871-6).

Empirical optimization of DFT  +  U and HSE for the band structure of ZnO

Science.gov (United States)

Bashyal, Keshab; Pyles, Christopher K.; Afroosheh, Sajjad; Lamichhane, Aneer; Zayak, Alexey T.

2018-02-01

ZnO is a well-known wide band gap semiconductor with promising potential for applications in optoelectronics, transparent electronics, and spintronics. Computational simulations based on the density functional theory (DFT) play an important role in the research of ZnO, but the standard functionals, like Perdew-Burke-Erzenhof, result in largely underestimated values of the band gap and the binding energies of the Zn3d electrons. Methods like DFT  +  U and hybrid functionals are meant to remedy the weaknesses of plain DFT. However, both methods are not parameter-free. Direct comparison with experimental data is the best way to optimize the computational parameters. X-ray photoemission spectroscopy (XPS) is commonly considered as a benchmark for the computed electronic densities of states. In this work, both DFT  +  U and HSE methods were parametrized to fit almost exactly the binding energies of electrons in ZnO obtained by XPS. The optimized parameterizations of DFT  +  U and HSE lead to significantly worse results in reproducing the ion-clamped static dielectric tensor, compared to standard high-level calculations, including GW, which in turn yield a perfect match for the dielectric tensor. The failure of our XPS-based optimization reveals the fact that XPS does not report the ground state electronic structure for ZnO and should not be used for benchmarking ground state electronic structure calculations.

Benchmarking the DFT+U method for thermochemical calculations of uranium molecular compounds and solids.

Science.gov (United States)

Beridze, George; Kowalski, Piotr M

2014-12-18

Ability to perform a feasible and reliable computation of thermochemical properties of chemically complex actinide-bearing materials would be of great importance for nuclear engineering. Unfortunately, density functional theory (DFT), which on many instances is the only affordable ab initio method, often fails for actinides. Among various shortcomings, it leads to the wrong estimate of enthalpies of reactions between actinide-bearing compounds, putting the applicability of the DFT approach to the modeling of thermochemical properties of actinide-bearing materials into question. Here we test the performance of DFT+U method--a computationally affordable extension of DFT that explicitly accounts for the correlations between f-electrons - for prediction of the thermochemical properties of simple uranium-bearing molecular compounds and solids. We demonstrate that the DFT+U approach significantly improves the description of reaction enthalpies for the uranium-bearing gas-phase molecular compounds and solids and the deviations from the experimental values are comparable to those obtained with much more computationally demanding methods. Good results are obtained with the Hubbard U parameter values derived using the linear response method of Cococcioni and de Gironcoli. We found that the value of Coulomb on-site repulsion, represented by the Hubbard U parameter, strongly depends on the oxidation state of uranium atom. Last, but not least, we demonstrate that the thermochemistry data can be successfully used to estimate the value of the Hubbard U parameter needed for DFT+U calculations.

Methodes d'amas quantiques a temperature finie appliquees au modele de Hubbard

Science.gov (United States)

Plouffe, Dany

Depuis leur decouverte dans les annees 80, les supraconducteurs a haute temperature critique ont suscite beaucoup d'interet en physique du solide. Comprendre l'origine des phases observees dans ces materiaux, telle la supraconductivite, est l'un des grands defis de la physique theorique du solide des 25 dernieres annees. L'un des mecanismes pressentis pour expliquer ces phenomenes est la forte interaction electron-electron. Le modele de Hubbard est l'un des modeles les plus simples pour tenir compte de ces interactions. Malgre la simplicite apparente de ce modele, certaines de ses caracteristiques, dont son diagramme de phase, ne sont toujours pas bien etablies, et ce malgre plusieurs avancements theoriques dans les dernieres annees. Cette etude se consacre a faire une analyse de methodes numeriques permettant de calculer diverses proprietes du modele de Hubbard en fonction de la temperature. Nous decrivons des methodes (la VCA et la CPT) qui permettent de calculer approximativement la fonction de Green a temperature finie sur un systeme infini a partir de la fonction de Green calculee sur un amas de taille finie. Pour calculer ces fonctions de Green, nous allons utiliser des methodes permettant de reduire considerablement les efforts numeriques necessaires pour les calculs des moyennes thermodynamiques, en reduisant considerablement l'espace des etats a considerer dans ces moyennes. Bien que cette etude vise d'abord a developper des methodes d'amas pour resoudre le modele de Hubbard a temperature finie de facon generale ainsi qu'a etudier les proprietes de base de ce modele, nous allons l'appliquer a des conditions qui s'approchent de supraconducteurs a haute temperature critique. Les methodes presentees dans cette etude permettent de tracer un diagramme de phase pour l'antiferromagnetisme et la supraconductivite qui presentent plusieurs similarites avec celui des supraconducteurs a haute temperature. Mots-cles : modele de Hubbard, thermodynamique

Ti α - ω phase transformation and metastable structure, revealed by the solid-state nudged elastic band method

Science.gov (United States)

Zarkevich, Nikolai; Johnson, Duane D.

Titanium is on of the four most utilized structural metals, and, hence, its structural changes and potential metastable phases under stress are of considerable importance. Using DFT+U combined with the generalized solid-state nudged elastic band (SS-NEB) method, we consider the pressure-driven transformation between Ti α and ω phases, and find an intermediate metastable body-centered orthorhombic (bco) structure of lower density. We verify its stability, assess the phonons and electronic structure, and compare computational results to experiment. Interestingly, standard density functional theory (DFT) yields the ω phase as the Ti ground state, in contradiction to the observed α phase at low pressure and temperature. We correct this by proper consideration of the strongly correlated d-electrons, and utilize DFT+U method in the SS-NEB to obtain the relevant transformation pathway and structures. We use methods developed with support by the U.S. Department of Energy (DE-FG02-03ER46026 and DE-AC02-07CH11358). Ames Laboratory is operated for the DOE by Iowa State University under Contract DE-AC02-07CH11358.

Assessing Hubbard-corrected AM05+U and PBEsol+U density functionals for strongly correlated oxides CeO_2 and Ce_2O_3

International Nuclear Information System (INIS)

Weck, Philippe F.; Kim, Eunja

2016-01-01

The structure–property relationships of bulk CeO_2 and Ce_2O_3 have been investigated using AM05 and PBEsol exchange–correlation functionals within the frameworks of Hubbard-corrected density functional theory (DFT+U) and density functional perturbation theory (DFPT+U). Compared with conventional PBE+U, RPBE+U, PW91+U and LDA+U functionals, AM05+U and PBEsol+U describe experimental crystalline parameters and properties of CeO_2 and Ce_2O_3 with superior accuracy, especially when +U is chosen close to its value derived by the linear-response approach. Lastly, the present findings call for a reexamination of some of the problematic oxide materials featuring strong f- and d-electron correlation using AM05+U and PBEsol+U.

Superconducting correlations in the one-band Hubbard model with intermediate on-site and weak attractive intersite interactions

International Nuclear Information System (INIS)

Jain, K.P.; Ramakumar, R.; Chancey, C.C.

1990-01-01

In this paper, we analyze a simple extended Hubbard model with an intermediate on-site interaction (both repulsive and attractive) and a weak intersite attractive interaction. Following Hubbard decoupling approximations and introducing Hubbard subband operators, we obtain a generalized gap function for singlet s-wave pairing that explicitly depends on the Hubbard subband energies. For the on-site repulsive-interaction case, we find that the superconductivity is not destroyed in the intermediate-interaction regime, contrary to the prediction of a Hartree-Fock mean-field treatment. The essential consequence of the on-site repulsion is the formation of the Hubbard subbands separated by the Mott-Hubbard gap, and it is within these subbands that pairing induced by the intersite interaction occurs. For the attractive on-site interaction case, the on-site pairing amplitude is found to be proportional to the bandwidth, and the gap function has contributions from both on-site and intersite pairing. The relevance of the model to high-temperature superconductivity is discussed

Theoretical investigation of pressure-induced structural transitions in americium using GGA+U and hybrid density functional theory methods

DEFF Research Database (Denmark)

Verma, Ashok K.; Modak, P.; Sharma, Surinder M.

2013-01-01

First-principles calculations have been performed for americium (Am) metal using the generalized gradient approximation + orbital-dependent onsite Coulomb repulsion via Hubbard interaction (GGA+U) and hybrid density functional theory (HYB-DFT) methods to investigate various ground state properties......-I to Am-II transition. Good agreement was found between calculated and experimental equations of states for all phases, but the first three phases need larger U (α) parameters (where α represents the fraction of Hartree-Fock exchange energy replacing the DFT exchange energy) than the fourth phase in order...

Analysis of photonic band-gap (PBG) structures using the FDTD method

DEFF Research Database (Denmark)

Tong, M.S.; Cheng, M.; Lu, Y.L.

2004-01-01

In this paper, a number of photonic band-gap (PBG) structures, which are formed by periodic circuit elements printed oil transmission-line circuits, are studied by using a well-known numerical method, the finite-difference time-domain (FDTD) method. The results validate the band-stop filter...... behavior of these structures, and the computed results generally match well with ones published in the literature. It is also found that the FDTD method is a robust, versatile, and powerful numerical technique to perform such numerical studies. The proposed PBG filter structures may be applied in microwave...

Ground-state and spectral properties of an asymmetric Hubbard ladder

Science.gov (United States)

Abdelwahab, Anas; Jeckelmann, Eric; Hohenadler, Martin

2015-04-01

We investigate a ladder system with two inequivalent legs, namely, a Hubbard chain and a one-dimensional electron gas. Analytical approximations, the density-matrix renormalization group method, and continuous-time quantum Monte Carlo simulations are used to determine ground-state properties, gaps, and spectral functions of this system at half-filling. Evidence for the existence of four different phases as a function of the Hubbard interaction and the rung hopping is presented. First, a Luttinger liquid exists at very weak interchain hopping. Second, a Kondo-Mott insulator with spin and charge gaps induced by an effective rung exchange coupling is found at moderate interchain hopping or strong Hubbard interaction. Third, a spin-gapped paramagnetic Mott insulator with incommensurate excitations and pairing of doped charges is observed at intermediate values of the rung hopping and the interaction. Fourth, the usual correlated band insulator is recovered for large rung hopping. We show that the wave numbers of the lowest single-particle excitations are different in each insulating phase. In particular, the three gapped phases exhibit markedly different spectral functions. We discuss the relevance of asymmetric two-leg ladder systems as models for atomic wires deposited on a substrate.

Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

Science.gov (United States)

Monir, M. El Amine.; Baltache, H.; Murtaza, G.; Khenata, R.; Ahmed, Waleed K.; Bouhemadou, A.; Omran, S. Bin; Seddik, T.

2015-01-01

Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn1-xVxSe (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the "d" electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N0α (conduction band) and N0β (valence band) due to Se(4p)-V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 μB and the minor atomic magnetic moment on Zn and Se are generated.

Towards an understanding of the large-U Hubbard model and a theory for high-temperature superconductors

International Nuclear Information System (INIS)

Hsu, T.C.T.

1989-01-01

This thesis describes work on a large-U Hubbard model theory for high temperature superconductors. After an introduction to recent developments in the field, the author reviews experimental results. At the same time he introduces the holon-spinon model and comment on its successes and shortcomings. Using this heuristic model he then describes a holon pairing theory of superconductivity and list some experimental evidence for this interlayer coupling theory. The latter part of the thesis is devoted to projected fermion mean field theories. They are introduced by applying this theory and some recently developed computational techniques to anisotropic antiferromagnets. This scheme is shown to give quantitatively good results for the two dimensional square lattice Heisenberg AFM. The results have definite implications for a spinon theory of quantum antiferromagnets. Finally he studies flux phases and other variational prescriptions for obtaining low lying states of the Hubbard model

Hole-hole correlations in the U=∞ limit of the Hubbard model and the stability of the Nagaoka state

International Nuclear Information System (INIS)

Long, M.W.; Zotos, X.

1993-01-01

We use exact diagonalization in order to study the infinite-U limit of the two-dimensional Hubbard model. As well as looking at single-particle correlations, such as n kσ =left-angle c kσ † c kσ right-angle, we also study N-particle correlation functions, which compare the relative positions of all the particles in different models. In particular we study 16- and 18-site clusters and compare the charge correlations in the Hubbard model with those of spinless fermions and hard-core bosons. We find that although low densities of holes favor a ''locally ferromagnetic'' fermionic description, the correlations at larger densities resemble those of pure hard-core bosons surprisingly well

Mott transition in the Hubbard model

International Nuclear Information System (INIS)

Shastry, B.S.

1992-01-01

In this article, the author discuss W. Kohn's criterion for a metal insulator transition, within the framework of a one-band Hubbard model. This and related ideas are applied to 1-dimensional Hubbard systems, and some interesting miscellaneous results discussed. The Jordan-Wigner transformation converting the two species of fermions to two species of hardcore bosons is performed in detail, and the extra phases arising from odd-even effects are explicitly derived. Bosons are shown to prefer zero flux (i.e., diamagnetism) and the corresponding happy fluxes: for the fermions identified. A curios result following from the interplay between orbital diamagnetism and spin polarization is highlighted. A spin-statistics like theorem, showing that the anticommutation relations between fermions of opposite spin are crucial to obtain the SU(2) invariance is pointed out

Measuring the band structures of periodic beams using the wave superposition method

Science.gov (United States)

Junyi, L.; Ruffini, V.; Balint, D.

2016-11-01

Phononic crystals and elastic metamaterials are artificially engineered periodic structures that have several interesting properties, such as negative effective stiffness in certain frequency ranges. An interesting property of phononic crystals and elastic metamaterials is the presence of band gaps, which are bands of frequencies where elastic waves cannot propagate. The presence of band gaps gives this class of materials the potential to be used as vibration isolators. In many studies, the band structures were used to evaluate the band gaps. The presence of band gaps in a finite structure is commonly validated by measuring the frequency response as there are no direct methods of measuring the band structures. In this study, an experiment was conducted to determine the band structure of one dimension phononic crystals with two wave modes, such as a bi-material beam, using the frequency response at only 6 points to validate the wave superposition method (WSM) introduced in a previous study. A bi-material beam and an aluminium beam with varying geometry were studied. The experiment was performed by hanging the beams freely, exciting one end of the beams, and measuring the acceleration at consecutive unit cells. The measured transfer function of the beams agrees with the analytical solutions but minor discrepancies. The band structure was then determined using WSM and the band structure of one set of the waves was found to agree well with the analytical solutions. The measurements taken for the other set of waves, which are the evanescent waves in the bi-material beams, were inaccurate and noisy. The transfer functions at additional points of one of the beams were calculated from the measured band structure using WSM. The calculated transfer function agrees with the measured results except at the frequencies where the band structure was inaccurate. Lastly, a study of the potential sources of errors was also conducted using finite element modelling and the errors in

Electronic structure properties of UO2 as a Mott insulator

Science.gov (United States)

Sheykhi, Samira; Payami, Mahmoud

2018-06-01

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as the local density approximation (LDA) or generalized gradient approximation (GGA), usually predict incorrect metallic behaviors for this strongly correlated electron system. Using Hubbard term correction for f-electrons, LDA+U method, as well as using the screened Heyd-Scuseria-Ernzerhof (HSE) hybrid functional for the exchange-correlation (XC), we have obtained the correct ground-state behavior as an insulator, with band gaps in good agreement with experiment.

Effect of relevant umklapp process on the two-leg Hubbard ladder with a half-filled band under pressure

International Nuclear Information System (INIS)

Haddad, S.; Bennaceur, R.

1999-01-01

By means of perturbative renormalization approach we study the effect of relevant umklapp process on dimensional crossover caused by interladder one particle hopping t bot in weakly coupled two-leg Hubbard ladders with a half filled-band. We found that a crossover takes place at a finite value t botc which increases as the amplitude of umklapp process increases. For t bot botc the system undergoes a phase transition to the spin density wave phase (SDW) via the two particle hopping process, while for t bot >t botc the system undergoes a crossover to the two dimensional Fermi liquid phase via one particle hopping process. (orig.)

Spectral properties of an extended Hubbard ladder with long range anti-ferromagnetic order

Science.gov (United States)

Yang, Chun; Feiguin, Adrian

We study the spectral properties of a Hubbard ladder with anti-ferromagnetic long range order by introducing a staggered Heisenberg interaction that decays algebraically. Unlike an alternating field or the t -Jz model, our problem preserves both SU (2) and translational invariance. We solve the problem with the time-dependent density matrix renormalization group and analyze the binding between holons and spinons and the structure of the elementary excitations. We discuss the implications in the context of the 2D Hubbard model at, and away from half-filling by using cluster perturbation theory (CPT). AF acknowledges the U.S. Department of Energy, Office of Basic Energy Sciences, for support under Grant DE-SC0014407.

Algebra of orthofermions and equivalence of their thermodynamics to the infinite U Hubbard model

International Nuclear Information System (INIS)

Kishore, R.; Mishra, A.K.

2006-01-01

The equivalence of thermodynamics of independent orthofermions to the infinite U Hubbard model, shown earlier for the one-dimensional infinite lattice, has been extended to a finite system of two lattice sites. Regarding the algebra of orthofermions, the algebraic expressions for the number operator for a given spin and the spin raising (lowering) operators in the form of infinite series are rearranged in such a way that the ith term, having the form of an infinite series, of the number (spin raising (lowering)) operator represents the number (spin raising (lowering)) operator at the ith lattice site

Exact many-electron ground states on diamond and triangle Hubbard chains

International Nuclear Information System (INIS)

Gulacsi, Zsolt; Kampf, Arno; Vollhardt, Dieter

2009-01-01

We construct exact ground states of interacting electrons on triangle and diamond Hubbard chains. The construction requires (1) a rewriting of the Hamiltonian into positive semidefinite form, (2) the construction of a many-electron ground state of this Hamiltonian, and (3) the proof of the uniqueness of the ground state. This approach works in any dimension, requires no integrability of the model, and only demands sufficiently many microscopic parameters in the Hamiltonian which have to fulfill certain relations. The scheme is first employed to construct exact ground state for the diamond Hubbard chain in a magnetic field. These ground states are found to exhibit a wide range of properties such as flat-band ferromagnetism and correlation induced metallic, half-metallic or insulating behavior, which can be tuned by changing the magnetic flux, local potentials, or electron density. Detailed proofs of the uniqueness of the ground states are presented. By the same technique exact ground states are constructed for triangle Hubbard chains and a one-dimensional periodic Anderson model with nearest-neighbor hybridization. They permit direct comparison with results obtained by variational techniques for f-electron ferromagnetism due to a flat band in CeRh 3 B 2 . (author)

Slave-boson method for the Hubbard model: Resonating-valence-bond state and high-temperature superconductivity

International Nuclear Information System (INIS)

Kapitonov, V.S.

1991-01-01

This paper offers a formulation of mean-field theory for the Hubbard model that is different from the one developed in the work of Anderson. The modified slave-boson method is used. The advantage of the method is that it is not necessary to exclude doubly occupied sites by using the approximately canonical transformation. In the proposed theory, Cooper pairs and the energy gap are a result of the condensation of the slave Bose field that describes doubly occupied sites. Here, the modified slave-boson method is used to describe the metal-insulator and metal-superconductor phase transitions in the Hubbard model. Expressions are derived for the energy gap and phase-transition temperature

Non local theory of excitations applied to the Hubbard model

International Nuclear Information System (INIS)

Kakehashi, Y; Nakamura, T; Fulde, P

2010-01-01

We propose a nonlocal theory of single-particle excitations. It is based on an off-diagonal effective medium and the projection operator method for treating the retarded Green function. The theory determines the nonlocal effective medium matrix elements by requiring that they are consistent with those of the self-energy of the Green function. This arrows for a description of long-range intersite correlations with high resolution in momentum space. Numerical study for the half-filled Hubbard model on the simple cubic lattice demonstrates that the theory is applicable to the strong correlation regime as well as the intermediate regime of Coulomb interaction strength. Furthermore the results show that nonlocal excitations cause sub-bands in the strong Coulomb interaction regime due to strong antiferromagnetic correlations, decrease the quasi-particle peak on the Fermi level with increasing Coulomb interaction, and shift the critical Coulomb interaction U C2 for the divergence of effective mass towards higher energies at least by a factor of two as compared with that in the single-site approximation.

The Electronic Band Structure of Platinum Oxide (PtO) | Omehe ...

African Journals Online (AJOL)

We have performed the electronic band structure of the bulk and monolayer of PtO using the full potential linear muffin-tin orbital and the projector augmented wave method with the density functional theory. We applied the LDA and LDA+U scheme to both methods. It was found out that the LDA calculation of bulk PtO ...

Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U

International Nuclear Information System (INIS)

Zhang, Yubo; Zhang, Jiawei; Wang, Youwei; Gao, Weiwei; Abtew, Tesfaye A.; Zhang, Peihong; Zhang, Wenqing

2013-01-01

Diamond-like Cu-based multinary semiconductors are a rich family of materials that hold promise in a wide range of applications. Unfortunately, accurate theoretical understanding of the electronic properties of these materials is hindered by the involvement of Cu d electrons. Density functional theory (DFT) based calculations using the local density approximation or generalized gradient approximation often give qualitative wrong electronic properties of these materials, especially for narrow-gap systems. The modified Becke-Johnson (mBJ) method has been shown to be a promising alternative to more elaborate theory such as the GW approximation for fast materials screening and predictions. However, straightforward applications of the mBJ method to these materials still encounter significant difficulties because of the insufficient treatment of the localized d electrons. We show that combining the promise of mBJ potential and the spirit of the well-established DFT + U method leads to a much improved description of the electronic structures, including the most challenging narrow-gap systems. A survey of the band gaps of about 20 Cu-based semiconductors calculated using the mBJ + U method shows that the results agree with reliable values to within ±0.2 eV

Theoretical modelling of intermediate band solar cell materials based on metal-doped chalcopyrite compounds

International Nuclear Information System (INIS)

Palacios, P.; Sanchez, K.; Conesa, J.C.; Fernandez, J.J.; Wahnon, P.

2007-01-01

Electronic structure calculations are carried out for CuGaS 2 partially substituted with Ti, V, Cr or Mn to ascertain if some of these systems could provide an intermediate band material able to give a high efficiency photovoltaic cell. Trends in electronic level positions are analyzed and more accurate advanced theory levels (exact exchange or Hubbard-type methods) are used in some cases. The Ti-substituted system seems more likely to yield an intermediate band material with the desired properties, and furthermore seems realizable from the thermodynamic point of view, while those with Cr and Mn might give half-metal structures with applications in spintronics

Theoretical modelling of intermediate band solar cell materials based on metal-doped chalcopyrite compounds

Energy Technology Data Exchange (ETDEWEB)

Palacios, P [Instituto de Energia Solar and Dpt. de Tecnologias Especiales, ETSI de Telecomunicacion, UPM, Ciudad Universitaria s/n, 28040 Madrid (Spain); Sanchez, K [Instituto de Energia Solar and Dpt. de Tecnologias Especiales, ETSI de Telecomunicacion, UPM, Ciudad Universitaria s/n, 28040 Madrid (Spain); Conesa, J C [Instituto de Catalisis y Petroleoquimica, CSIC, Marie Curie 2, Cantoblanco, 28049 Madrid (Spain); Fernandez, J J [Dpt. de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, 28080, Madrid (Spain); Wahnon, P [Instituto de Energia Solar and Dpt. de Tecnologias Especiales, ETSI de Telecomunicacion, UPM, Ciudad Universitaria s/n, 28040 Madrid (Spain)

2007-05-31

Electronic structure calculations are carried out for CuGaS{sub 2} partially substituted with Ti, V, Cr or Mn to ascertain if some of these systems could provide an intermediate band material able to give a high efficiency photovoltaic cell. Trends in electronic level positions are analyzed and more accurate advanced theory levels (exact exchange or Hubbard-type methods) are used in some cases. The Ti-substituted system seems more likely to yield an intermediate band material with the desired properties, and furthermore seems realizable from the thermodynamic point of view, while those with Cr and Mn might give half-metal structures with applications in spintronics.

Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

Energy Technology Data Exchange (ETDEWEB)

Monir, M. El Amine.; Baltache, H. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar (Pakistan); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Ahmed, Waleed K. [ERU, Faculty of Engineering, United Arab Emirates University, Al Ain (United Arab Emirates); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Omran, S. Bin [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Seddik, T. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria)

2015-01-15

Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn{sub 1−x}V{sub x}Se (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the “d” electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N{sub 0}α (conduction band ) and N{sub 0}β (valence band) due to Se(4p)–V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 µ{sub B} and the minor atomic magnetic moment on Zn and Se are generated. - Highlights: • Half metallicity origins by doping V in ZnSe. • PBE-GGA+U approximation is employed to treat the “d” electrons properly. • s(p)-d Exchange constants N{sub 0}α (conduction band ) and N{sub 0}β (valence band) are due to Se(4p)-V(3d) hybridization.

Angle-resolved photoemission spectroscopy of band tails in lightly doped cuprates

OpenAIRE

Alexandrov, A. S.; Reynolds, K.

2007-01-01

We amend ab initio strongly-correlated band structures by taking into account the band-tailing phenomenon in doped charge-transfer Mott-Hubbard insulators. We show that the photoemission from band tails accounts for sharp "quasi-particle" peaks, rapid loss of their intensities in some directions of the Brillouin zone ("Fermi-arcs") and high-energy "waterfall" anomalies as a consequence of matrix-element effects of disorder-localised states in the charge-transfer gap of doped cuprates.

Monte Carlo study of superconductivity in the three-band Emery model

International Nuclear Information System (INIS)

Frick, M.; Pattnaik, P.C.; Morgenstern, I.; Newns, D.M.; von der Linden, W.

1990-01-01

We have examined the three-band Hubbard model for the copper oxide planes in high-temperature superconductors using the projector quantum Monte Carlo method. We find no evidence for s-wave superconductivity

Exchange and spin-fluctuation superconducting pairing in the strong correlation limit of the Hubbard model

International Nuclear Information System (INIS)

Plakida, N. M.; Anton, L.; Adam, S. . Department of Theoretical Physics, Horia Hulubei National Institute for Physics and Nuclear Engineering, PO Box MG-6, RO-76900 Bucharest - Magurele; RO); Adam, Gh. . Department of Theoretical Physics, Horia Hulubei National Institute for Physics and Nuclear Engineering, PO Box MG-6, RO-76900 Bucharest - Magurele; RO)

2001-01-01

A microscopical theory of superconductivity in the two-band singlet-hole Hubbard model, in the strong coupling limit in a paramagnetic state, is developed. The model Hamiltonian is obtained by projecting the p-d model to an asymmetric Hubbard model with the lower Hubbard subband occupied by one-hole Cu d-like states and the upper Hubbard subband occupied by two-hole p-d singlet states. The model requires two microscopical parameters only, the p-d hybridization parameter t and the charge-transfer gap Δ. It was previously shown to secure an appropriate description of the normal state properties of the high -T c cuprates. To treat rigorously the strong correlations, the Hubbard operator technique within the projection method for the Green function is used. The Dyson equation is derived. In the molecular field approximation, d-wave superconducting pairing of conventional hole (electron) pairs in one Hubbard subband is found, which is mediated by the exchange interaction given by the interband hopping, J ij = 4 (t ij ) 2 / Δ. The normal and anomalous components of the self-energy matrix are calculated in the self-consistent Born approximation for the electron-spin-fluctuation scattering mediated by kinematic interaction of the second order of the intraband hopping. The derived numerical and analytical solutions predict the occurrence of singlet d x 2 -y 2 -wave pairing both in the d-hole and singlet Hubbard subbands. The gap functions and T c are calculated for different hole concentrations. The exchange interaction is shown to be the most important pairing interaction in the Hubbard model in the strong correlation limit, while the spin-fluctuation coupling results only in a moderate enhancement of T c . The smaller weight of the latter comes from two specific features: its vanishing inside the Brillouin zone (BZ) along the lines, |k x | + |k y |=π pointing towards the hot spots and the existence of a small energy shell within which the pairing is effective. By

Band gaps from the Tran-Blaha modified Becke-Johnson approach: A systematic investigation

Science.gov (United States)

Jiang, Hong

2013-04-01

The semi-local Becke-Johnson (BJ) exchange-correlation potential and its modified form proposed by Tran and Blaha (TB-mBJ) have attracted a lot of interest recently because of the surprisingly accurate band gaps they can deliver for many semiconductors and insulators. In this work, we have investigated the performance of the TB-mBJ potential for the description of electronic band structures in a comprehensive set of semiconductors and insulators. We point out that a perturbative use of the TB-mBJ potential can give overall better results. By investigating a set of IIB-VI and III-V semiconductors, we point out that although the TB-mBJ approach can describe the band gap of these materials quite well, the binding energies of semi-core d-states in these materials deviate strongly from experiment. The difficulty of the TB-mBJ potential to describe the localized states is likely the cause for the fact that the electronic band structures of Cu2O and La2O3 are still poorly described. Based on these observations, we propose to combine the TB-mBJ approach with the Hubbard U correction for localized d/f states, which is able to provide overall good descriptions for both the band gaps and semi-core states binding energies. We further apply the approach to calculate the band gaps of a set of Ti(IV)-oxides, many of which have complicated structures so that the more advanced methods like GW are expensive to treat directly. An overall good agreement with experiment is obtained, which is remarkable considering its little computational efforts compared to GW.

Penson-Kolb-Hubbard model: a renormalisation group study

International Nuclear Information System (INIS)

Bhattacharyya, Bibhas; Roy, G.K.

1995-01-01

The Penson-Kolb-Hubbard (PKH) model in one dimension (1d) by means of real space renormalisation group (RG) method for the half-filled band has been studied. Different phases are identified by studying the RG-flow pattern, the energy gap and different correlation functions. The phase diagram consists of four phases: a spin density wave (SDW), a strong coupling superconducting phase (SSC), a weak coupling superconducting phase (WSC) and a nearly metallic phase. For the negative value of the pair hopping amplitude introduced in this model it was found that the pair-pair correlation indicates a superconducting phase for which the centre-of-mass of the pairs move with a momentum π. (author). 7 refs., 4 figs

Spectral properties near the Mott transition in the two-dimensional Hubbard model

Science.gov (United States)

Kohno, Masanori

2013-03-01

Single-particle excitations near the Mott transition in the two-dimensional (2D) Hubbard model are investigated by using cluster perturbation theory. The Mott transition is characterized by the loss of the spectral weight from the dispersing mode that leads continuously to the spin-wave excitation of the Mott insulator. The origins of the dominant modes of the 2D Hubbard model near the Mott transition can be traced back to those of the one-dimensional Hubbard model. Various anomalous spectral features observed in cuprate high-temperature superconductors, such as the pseudogap, Fermi arc, flat band, doping-induced states, hole pockets, and spinon-like and holon-like branches, as well as giant kink and waterfall in the dispersion relation, are explained in a unified manner as properties near the Mott transition in a 2D system.

Ferromagnetism in the Hubbard model: a modified perturbation theory

International Nuclear Information System (INIS)

Gangadhar Reddy, G.; Ramakanth, A.; Nolting, W.

2005-01-01

We study the possibility of ferromagnetism in the Hubbard model using the modified perturbation theory. In this approach an Ansatz is made for the self-energy of the electron which contains the second order contribution developed around the Hartree-Fock solution and two parameters. The parameters are fixed by using a moment method. This self energy satisfies several known exact limiting cases. Using this self energy, the Curie temperature T c as a function of band filling n is investigated. It is found that T c falls off abruptly as n approaches half filling. The results are in qualitative agreement with earlier calculations using other approximation schemes. (author)

GGA+U study on phase transition, optoelectronic and magnetic properties of AmO{sub 2} with spin–orbit coupling

Energy Technology Data Exchange (ETDEWEB)

Bendjedid, A.; Seddik, T. [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 (Algeria); Baltache, H. [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 (Algeria); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar (Pakistan); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Azam, Sikander; Khan, Saleem Ayaz [New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic)

2015-12-15

In this work, we have investigated the structural, phase transition, optoelectronic and magnetic properties of AmO{sub 2} using the full potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. The exchange-correlation potential was treated with the generalized gradient approximation (GGA). Moreover, the GGA+U approximation (where U denotes the Hubbard Coulomb energy U term) is employed to treat the f electrons properly. The structurally stable AmO{sub 2} compound is the Fm3m phase and at a pressure between 40 and 60 GPa underwent a phase transition to the Pnma phase. Our present calculations have considered ferromagnetic and simple antiferromagnetic ground states and the AF state is favored. However, the experimental situation suggests a complex magnetic structure, perhaps involving multipolar ordering. Our band structure calculation with GGA and GGA+U predicted the metallic behavior of AmO{sub 2}; however, with the spin–orbit coupling (SOC) added to the Coulomb energy U term, semiconducting ground states with antiferromagnetism is correctly predicted. The projected density of states from the energy-band structure indicates that the band gap opening is governed by the partially filled Am “5f” state, and the calculated gap is approximately 1.29 eV. Moreover, the optical properties reveal strong response of AmO{sub 2} in the UV region. - Highlights: • AmO{sub 2} is antiferromagnetic and stable in the Fm3m phase under ambient conditions. • It makes structural transition from the Fm3m to the Pnma phase at 55.91 GPa. • Columbic repulsion parameter U correctly predicted the electronic state of AmO{sub 2}. • This compound absorbs strongly in the UV region.

Electronic structure calculation of Sr2CoWO6 double perovskite using DFT+U

Science.gov (United States)

Mandal, Golak; Jha, Dhiraj; Himanshu, A. K.; Ray, Rajyavardhan; Mukherjee, P.; Das, Nisith; Singh, B. K.; Sreenivas, K.; Singh, M. N.; Sinha, A. K.

2018-04-01

Using the synchrotron and Raman spectroscopy we measured the lattice parameter and Raman modes of the half-metallic (HM) Sr2CoWO6 (SCoW) synthesied by the solid state reaction technique.. The physical properties of SCoW are studies within the framework of density function theory (DFT) under the generalised gradient approximation (GGA) of Perdew, Bruke, and Ernzerhof both by itself and including a coulomb repulsion via the Hubbard approach or GGA+U. Our results states that Sr2CoWO6 material behaves as insulators for the spin-up orientation and spindown orientation as found for the half metallic systems and at U = 0.06eV the ground state of spin up channel being insulating with spin gap of 2.27eV comparable to the experimental Band gap (BG).

k-dependent spectrum and optical conductivity near metal-insulator transition in multi-orbital hubbard bands

International Nuclear Information System (INIS)

Miura, Oki; Fujiwara, Takeo

2006-01-01

We apply the dynamical mean field theory (DMFT) combined with the iterative perturbation theory (IPT) to the doubly degenerate e g and the triply degenerate f 2g bands on a simple cubic lattice and a body-centered cubic lattice and calculate the spectrum and optical conductivity in arbitrary electron occupation. The spectrum simultaneously shows the effects of multiplet structure together with the electron ionization and affinity levels of different electron occupations, coherent peaks at the Fermi energy in the metallic phase and an energy gap at an integer filling of electrons for sufficiently large Coulomb U. We also discuss the critical value of the Coulomb U for degenerate orbitals on a simple cubic lattice and a body-centered cubic lattice. (author)

Attractive Hubbard model: Homogeneous Ginzburg–Landau expansion and disorder

International Nuclear Information System (INIS)

Kuchinskii, E. Z.; Kuleeva, N. A.; Sadovskii, M. V.

2016-01-01

We derive a Ginzburg–Landau (GL) expansion in the disordered attractive Hubbard model within the combined Nozieres–Schmitt-Rink and DMFT+Σ approximation. Restricting ourselves to the homogeneous expansion, we analyze the disorder dependence of GL expansion coefficients for a wide range of attractive potentials U, from the weak BCS coupling region to the strong-coupling limit, where superconductivity is described by Bose–Einstein condensation (BEC) of preformed Cooper pairs. We show that for the a semielliptic “bare” density of states of the conduction band, the disorder influence on the GL coefficients A and B before quadratic and quartic terms of the order parameter, as well as on the specific heat discontinuity at the superconducting transition, is of a universal nature at any strength of the attractive interaction and is related only to the general widening of the conduction band by disorder. In general, disorder growth increases the values of the coefficients A and B, leading either to a suppression of the specific heat discontinuity (in the weak-coupling limit), or to its significant growth (in the strong-coupling region). However, this behavior actually confirms the validity of the generalized Anderson theorem, because the disorder dependence of the superconducting transition temperature T c , is also controlled only by disorder widening of the conduction band (density of states).

The role of local repulsion in superconductivity in the Hubbard-Holstein model

Science.gov (United States)

Lin, Chungwei; Wang, Bingnan; Teo, Koon Hoo

2017-01-01

We examine the superconducting solution in the Hubbard-Holstein model using Dynamical Mean Field Theory. The Holstein term introduces the site-independent Boson fields coupling to local electron density, and has two competing influences on superconductivity: The Boson field mediates the effective electron-electron attraction, which is essential for the S-wave electron pairing; the same coupling to the Boson fields also induces the polaron effect, which makes the system less metallic and thus suppresses superconductivity. The Hubbard term introduces an energy penalty U when two electrons occupy the same site, which is expected to suppress superconductivity. By solving the Hubbard-Holstein model using Dynamical Mean Field theory, we find that the Hubbard U can be beneficial to superconductivity under some circumstances. In particular, we demonstrate that when the Boson energy Ω is small, a weak local repulsion actually stabilizesthe S-wave superconducting state. This behavior can be understood as an interplay between superconductivity, the polaron effect, and the on-site repulsion: As the polaron effect is strong and suppresses superconductivity in the small Ω regime, the weak on-site repulsion reduces the polaron effect and effectively enhances superconductivity. Our calculation elucidates the role of local repulsion in the conventional S-wave superconductors.

DFT +U Modeling of Hole Polarons in Organic Lead Halide Perovskites

Science.gov (United States)

Welch, Eric; Erhart, Paul; Scolfaro, Luisa; Zakhidov, Alex

Due to the ever present drive towards improved efficiencies in solar cell technology, new and improved materials are emerging rapidly. Organic halide perovskites are a promising prospect, yet a fundamental understanding of the organic perovskite structure and electronic properties is missing. Particularly, explanations of certain physical phenomena, specifically a low recombination rate and high mobility of charge carriers still remain controversial. We theoretically investigate possible formation of hole polarons adopting methodology used for oxide perovskites. The perovskite studied here is the ABX3structure, with A being an organic cation, B lead and C a halogen; the combinations studied allow for A1,xA2 , 1 - xBX1,xX2 , 3 - xwhere the alloy convention is used to show mixtures of the organic cations and/or the halogens. Two organic cations, methylammonium and formamidinium, and three halogens, iodine, chlorine and bromine are studied. Electronic structures and polaron behavior is studied through first principle density functional theory (DFT) calculations using the Vienna Ab Initio Simulation Package (VASP). Local density approximation (LDA) pseudopotentials are used and a +U Hubbard correction of 8 eV is added; this method was shown to work with oxide perovskites. It is shown that a localized state is realized with the Hubbard correction in systems with an electron removed, residing in the band gap of each different structure. Thus, hole polarons are expected to be seen in these perovskites.

Momentum distribution critical exponents for one dimensional large U hubbard model in thermodynamic limit

International Nuclear Information System (INIS)

Qin Shaojin; Yu Lu.

1996-03-01

The critical exponent of the momentum distribution near k F , 3k F and 5k F are studied numerically for one-dimensional U → ∞ Hubbard model, using finite size systems and extrapolating them to the thermodynamic limit. Results at k F agree with earlier calculations, while at 3k F exponents less than 1 are obtained for finite size systems with extrapolation to 1 (regular behaviour) in the thermodynamic limit, in contrast to earlier analytic prediction 9/8. The distribution is regular at 5k F even for finite systems. The singularity near 3k F is interpreted as due to low energy excitations near 3k F in finite systems. (author). 18 refs, 4 figs, 1 tab

Ferromagnetism in the Hubbard-Hirsch model

International Nuclear Information System (INIS)

Ivanov, V.A.; Zhuravlev, M.E.

1991-01-01

In the Hubbard model U=∞ the energy lowering due to exchange interaction of electrons of opposite spin in states with opposite bonding character is taken into account. In the electron concentration range 0< n<1 nonmonotonous dependence m(n) analogous to Slater-Pauling curves has been obtained. The Curle temperature having nonmonotonous dependence on n, saturated magnetization, the temperature dependences of magnetization have been obtained. (orig.)

Relativistic band-structure calculations for electronic properties of actinide dioxides

International Nuclear Information System (INIS)

Maehira, Takahiro; Hotta, Takashi

2007-01-01

Energy band structures of actinide dioxides AnO 2 (An=Th, U, Np, and Pu) are investigated by a relativistic linear augmented-plane-wave method with the exchange-correlation potential in a local density approximation (LDA). It is found in common that the energy bands in the vicinity of the Fermi level are mainly due to the hybridization between actinide 5f and oxygen 2p electrons. By focusing on the crystalline electric field states, we point out the problem in the application of the LDA to AnO 2

Functional-derivative study of the Hubbard model. III. Fully renormalized Green's function

International Nuclear Information System (INIS)

Arai, T.; Cohen, M.H.

1980-01-01

The functional-derivative method of calculating the Green's function developed earlier for the Hubbard model is generalized and used to obtain a fully renormalized solution. Higher-order functional derivatives operating on the basic Green's functions, G and GAMMA, are all evaluated explicitly, thus making the solution applicable to the narrow-band region as well as the wide-band region. Correction terms Phi generated from functional derivatives of equal-time Green's functions of the type delta/sup n/ /deltaepsilon/sup n/, etc., with n > or = 2. It is found that the Phi's are, in fact, renormalization factors involved in the self-energy Σ and that the structure of the Phi's resembles that of Σ and contains the same renormalization factors Phi. The renormalization factors Phi are shown to satisfy a set of equations and can be evaluated self-consistently. In the presence of the Phi's, all difficulties found in the previous results (papers I and II) are removed, and the energy spectrum ω can now be evaluated for all occupations n. The Schwinger relation is the only basic relation used in generating this fully self-consistent Green's function, and the Baym-Kadanoff continuity condition is automatically satisfied

Understanding type Ia supernovae through their U-band spectra

Science.gov (United States)

Nordin, J.; Aldering, G.; Antilogus, P.; Aragon, C.; Bailey, S.; Baltay, C.; Barbary, K.; Bongard, S.; Boone, K.; Brinnel, V.; Buton, C.; Childress, M.; Chotard, N.; Copin, Y.; Dixon, S.; Fagrelius, P.; Feindt, U.; Fouchez, D.; Gangler, E.; Hayden, B.; Hillebrandt, W.; Kim, A.; Kowalski, M.; Kuesters, D.; Leget, P.-F.; Lombardo, S.; Lin, Q.; Pain, R.; Pecontal, E.; Pereira, R.; Perlmutter, S.; Rabinowitz, D.; Rigault, M.; Runge, K.; Rubin, D.; Saunders, C.; Smadja, G.; Sofiatti, C.; Suzuki, N.; Taubenberger, S.; Tao, C.; Thomas, R. C.; Nearby Supernova Factory

2018-06-01

Context. Observations of type Ia supernovae (SNe Ia) can be used to derive accurate cosmological distances through empirical standardization techniques. Despite this success neither the progenitors of SNe Ia nor the explosion process are fully understood. The U-band region has been less well observed for nearby SNe, due to technical challenges, but is the most readily accessible band for high-redshift SNe. Aims: Using spectrophotometry from the Nearby Supernova Factory, we study the origin and extent of U-band spectroscopic variations in SNe Ia and explore consequences for their standardization and the potential for providing new insights into the explosion process. Methods: We divide the U-band spectrum into four wavelength regions λ(uNi), λ(uTi), λ(uSi) and λ(uCa). Two of these span the Ca H&K λλ 3934, 3969 complex. We employ spectral synthesis using SYNAPPS to associate the two bluer regions with Ni/Co and Ti. Results: The flux of the uTi feature is an extremely sensitive temperature/luminosity indicator, standardizing the SN peak luminosity to 0.116 ± 0.011 mag root mean square (RMS). A traditional SALT2.4 fit on the same sample yields a 0.135 mag RMS. Standardization using uTi also reduces the difference in corrected magnitude between SNe originating from different host galaxy environments. Early U-band spectra can be used to probe the Ni+Co distribution in the ejecta, thus offering a rare window into the source of light curve power. The uCa flux further improves standardization, yielding a 0.086 ± 0.010 mag RMS without the need to include an additional intrinsic dispersion to reach χ2/dof 1. This reduction in RMS is partially driven by an improved standardization of Shallow Silicon and 91T-like SNe. All tables are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/614/A71. Individual SN spectra shown are available at http://snfactory.lbl.gov/snf/data

Attractive Hubbard model with disorder and the generalized Anderson theorem

International Nuclear Information System (INIS)

Kuchinskii, E. Z.; Kuleeva, N. A.; Sadovskii, M. V.

2015-01-01

Using the generalized DMFT+Σ approach, we study the influence of disorder on single-particle properties of the normal phase and the superconducting transition temperature in the attractive Hubbard model. A wide range of attractive potentials U is studied, from the weak coupling region, where both the instability of the normal phase and superconductivity are well described by the BCS model, to the strong-coupling region, where the superconducting transition is due to Bose-Einstein condensation (BEC) of compact Cooper pairs, formed at temperatures much higher than the superconducting transition temperature. We study two typical models of the conduction band with semi-elliptic and flat densities of states, respectively appropriate for three-dimensional and two-dimensional systems. For the semi-elliptic density of states, the disorder influence on all single-particle properties (e.g., density of states) is universal for an arbitrary strength of electronic correlations and disorder and is due to only the general disorder widening of the conduction band. In the case of a flat density of states, universality is absent in the general case, but still the disorder influence is mainly due to band widening, and the universal behavior is restored for large enough disorder. Using the combination of DMFT+Σ and Nozieres-Schmitt-Rink approximations, we study the disorder influence on the superconducting transition temperature T c for a range of characteristic values of U and disorder, including the BCS-BEC crossover region and the limit of strong-coupling. Disorder can either suppress T c (in the weak-coupling region) or significantly increase T c (in the strong-coupling region). However, in all cases, the generalized Anderson theorem is valid and all changes of the superconducting critical temperature are essentially due to only the general disorder widening of the conduction band

Structural distortion and electronic properties of NiO under high pressure: an ab initio GGA+U study

International Nuclear Information System (INIS)

Zhang Weibing; Hu Yulin; Han Keli; Tang Biyu

2006-01-01

The structural distortion and electronic properties of NiO under high pressure are investigated by means of first-principles calculations within the density functional theory (DFT) in the generalized gradient approximation (GGA). The strong electronic correlations are also taken into account in the form of GGA+U. Recent experiments implied that previous local density approximation (LDA) calculations incorrectly predicted structural distortion under high pressure, especially above 60 GPa. The present results show that even GGA calculations do not give a proper description of structural distortion under high pressure, although much improved structural and bulk properties are obtained. When strong correlations are included, overall agreement of the structural distortions of NiO under high pressure is obtained. The lattice constants a and c as well as the axial ratio c/a are in good agreement with experiment over the entire experimental pressure range. The successful prediction of the structural distortion of GGA+U can be attributed to the reasonable description of nearest-neighbour magnetic exchange interactions. In addition, we also analyse the density of states under different pressures. Present results indicate that, with increasing pressure, the bandwidth increases and the bandgap transits from being a mixture of charge-transfer and Mott-Hubbard type towards solely Mott-Hubbard type

Electronic structure of O-doped SiGe calculated by DFT + U method

Science.gov (United States)

Zhao, Zong-Yan; Yang, Wen; Yang, Pei-Zhi

2016-12-01

To more in depth understand the doping effects of oxygen on SiGe alloys, both the micro-structure and properties of O-doped SiGe (including: bulk, (001) surface, and (110) surface) are calculated by DFT + U method in the present work. The calculated results are as follows. (i) The (110) surface is the main exposing surface of SiGe, in which O impurity prefers to occupy the surface vacancy sites. (ii) For O interstitial doping on SiGe (110) surface, the existences of energy states caused by O doping in the band gap not only enhance the infrared light absorption, but also improve the behaviors of photo-generated carriers. (iii) The finding about decreased surface work function of O-doped SiGe (110) surface can confirm previous experimental observations. (iv) In all cases, O doing mainly induces the electronic structures near the band gap to vary, but is not directly involved in these variations. Therefore, these findings in the present work not only can provide further explanation and analysis for the corresponding underlying mechanism for some of the experimental findings reported in the literature, but also conduce to the development of μc-SiGe-based solar cells in the future. Project supported by the Natural Science Foundation of Yunnan Province, China (Grant No. 2015FB123), the 18th Yunnan Province Young Academic and Technical Leaders Reserve Talent Project, China (Grant No. 2015HB015), and the National Natural Science Foundation of China (Grant No. U1037604).

Breakdown of quasiparticle picture in the low-density limit of the 1D Hubbard model

International Nuclear Information System (INIS)

Qin Shaojin; Qian Tiezheng; Su Zhaobin

1995-03-01

Using the finite-size scaling of results obtained by exact diagonalization, we study the low-density limit of the one-dimensional Hubbard model. Calculating the quasiparticle weight, we demonstrate that for a given particle number N and system size L, there always exists a crossover point U c separating the Fermi-liquid (U c ) and non-Fermi-liquid (U > U c ) regimes (U is the Hubbard repulsion). We find that for a fixed N, U c is inversely proportional to L, keeping U c L/t constant (with t as the hopping integral), as L is large enough. It follows that in the low-density (in fact vanishing density) limit L → ∞, U c → 0, so the system is always in non-Fermi-liquid regime as long as U > 0. We show that our numerical results are consistent with the Bethe ansatz solution. (author). 11 refs, 3 figs

Photonic band structures solved by a plane-wave-based transfer-matrix method.

Science.gov (United States)

Li, Zhi-Yuan; Lin, Lan-Lan

2003-04-01

Transfer-matrix methods adopting a plane-wave basis have been routinely used to calculate the scattering of electromagnetic waves by general multilayer gratings and photonic crystal slabs. In this paper we show that this technique, when combined with Bloch's theorem, can be extended to solve the photonic band structure for 2D and 3D photonic crystal structures. Three different eigensolution schemes to solve the traditional band diagrams along high-symmetry lines in the first Brillouin zone of the crystal are discussed. Optimal rules for the Fourier expansion over the dielectric function and electromagnetic fields with discontinuities occurring at the boundary of different material domains have been employed to accelerate the convergence of numerical computation. Application of this method to an important class of 3D layer-by-layer photonic crystals reveals the superior convergency of this different approach over the conventional plane-wave expansion method.

Photonic band structures solved by a plane-wave-based transfer-matrix method

International Nuclear Information System (INIS)

Li Zhiyuan; Lin Lanlan

2003-01-01

Transfer-matrix methods adopting a plane-wave basis have been routinely used to calculate the scattering of electromagnetic waves by general multilayer gratings and photonic crystal slabs. In this paper we show that this technique, when combined with Bloch's theorem, can be extended to solve the photonic band structure for 2D and 3D photonic crystal structures. Three different eigensolution schemes to solve the traditional band diagrams along high-symmetry lines in the first Brillouin zone of the crystal are discussed. Optimal rules for the Fourier expansion over the dielectric function and electromagnetic fields with discontinuities occurring at the boundary of different material domains have been employed to accelerate the convergence of numerical computation. Application of this method to an important class of 3D layer-by-layer photonic crystals reveals the superior convergency of this different approach over the conventional plane-wave expansion method

Extended Hubbard model for mesoscopic transport in donor arrays in silicon

Science.gov (United States)

Le, Nguyen H.; Fisher, Andrew J.; Ginossar, Eran

2017-12-01

Arrays of dopants in silicon are promising platforms for the quantum simulation of the Fermi-Hubbard model. We show that the simplest model with only on-site interaction is insufficient to describe the physics of an array of phosphorous donors in silicon due to the strong intersite interaction in the system. We also study the resonant tunneling transport in the array at low temperature as a mean of probing the features of the Hubbard physics, such as the Hubbard bands and the Mott gap. Two mechanisms of localization which suppresses transport in the array are investigated: The first arises from the electron-ion core attraction and is significant at low filling; the second is due to the sharp oscillation in the tunnel coupling caused by the intervalley interference of the donor electron's wave function. This disorder in the tunnel coupling leads to a steep exponential decay of conductance with channel length in one-dimensional arrays, but its effect is less prominent in two-dimensional ones. Hence, it is possible to observe resonant tunneling transport in a relatively large array in two dimensions.

Study of the two-dimensional Hubbard model at half-filling through constructive methods; Etude du modele de Hubbard bidimensionnel a demi remplissage par des methodes constructives

Energy Technology Data Exchange (ETDEWEB)

Afchain, St

2005-02-15

The Hubbard model is the simplest model to describe the behaviour of fermions on a network, it takes into account only fermion scattering and only interactions with other fermions located on the same site. Half-filling means that the total number of fermions is equal to half the number of sites. In the first chapter we show how we can pass trough successive approximations from a very general Hamiltonian to the Hubbard Hamiltonian. The second chapter is dedicated to the passage from the Hamiltonian formalism to the Grassmanian functional formalism. The main idea is to show that the correlation functions of the Hamiltonian approach can be described through fermionic functional integrals which implies the possibility of speaking of the model in terms of field theory. The chapter 3 deals with the main constructive techniques that allow the strict and consistent construction of models inside the frame of field theory. We show by proving the violation of a condition concerning self-energy, that the two-dimensional Hubbard model at half-filling has not the behaviour of a Fermi liquid in the Landau's interpretation. (A.C.)

Nonperturbative approach to the attractive Hubbard model

International Nuclear Information System (INIS)

Allen, S.; Tremblay, A.-M. S.

2001-01-01

A nonperturbative approach to the single-band attractive Hubbard model is presented in the general context of functional-derivative approaches to many-body theories. As in previous work on the repulsive model, the first step is based on a local-field-type ansatz, on enforcement of the Pauli principle and a number of crucial sumrules. The Mermin-Wagner theorem in two dimensions is automatically satisfied. At this level, two-particle self-consistency has been achieved. In the second step of the approximation, an improved expression for the self-energy is obtained by using the results of the first step in an exact expression for the self-energy, where the high- and low-frequency behaviors appear separately. The result is a cooperon-like formula. The required vertex corrections are included in this self-energy expression, as required by the absence of a Migdal theorem for this problem. Other approaches to the attractive Hubbard model are critically compared. Physical consequences of the present approach and agreement with Monte Carlo simulations are demonstrated in the accompanying paper (following this one)

Two-magnon Raman scattering in a Mott-Hubbard antiferromagnet

International Nuclear Information System (INIS)

Basu, S.; Singh, A.

1996-01-01

A perturbation-theoretic diagrammatic scheme is developed for systematically studying the two-magnon Raman scattering in a Mott-Hubbard antiferromagnet. The fermionic structure of the magnon interaction vertex is obtained at order-1/N level in an inverse-degeneracy expansion, and the relevant two-magnon propagator is obtained by incorporating magnon interactions at a ladder-sum level. Evaluation of the magnon interaction vertex in the large-U limit yields a nearest-neighbor instantaneous interaction with interaction energy -J. Application of this approach to the intermediate-U regime, which is of relevance for cuprate antiferromagnets, is also discussed. Incorporating the zero-temperature magnon damping, which is estimated in terms of quantum spin fluctuations, the two-magnon Raman scattering intensity is evaluated and compared with experiments on La 2 CuO 4 . copyright 1996 The American Physical Society

The complex band structure for armchair graphene nanoribbons

International Nuclear Information System (INIS)

Zhang Liu-Jun; Xia Tong-Sheng

2010-01-01

Using a tight binding transfer matrix method, we calculate the complex band structure of armchair graphene nanoribbons. The real part of the complex band structure calculated by the transfer matrix method fits well with the bulk band structure calculated by a Hermitian matrix. The complex band structure gives extra information on carrier's decay behaviour. The imaginary loop connects the conduction and valence band, and can profoundly affect the characteristics of nanoscale electronic device made with graphene nanoribbons. In this work, the complex band structure calculation includes not only the first nearest neighbour interaction, but also the effects of edge bond relaxation and the third nearest neighbour interaction. The band gap is classified into three classes. Due to the edge bond relaxation and the third nearest neighbour interaction term, it opens a band gap for N = 3M − 1. The band gap is almost unchanged for N = 3M + 1, but decreased for N = 3M. The maximum imaginary wave vector length provides additional information about the electrical characteristics of graphene nanoribbons, and is also classified into three classes

Multiple mobility edges in a 1D Aubry chain with Hubbard interaction in presence of electric field: Controlled electron transport

Science.gov (United States)

Saha, Srilekha; Maiti, Santanu K.; Karmakar, S. N.

2016-09-01

Electronic behavior of a 1D Aubry chain with Hubbard interaction is critically analyzed in presence of electric field. Multiple energy bands are generated as a result of Hubbard correlation and Aubry potential, and, within these bands localized states are developed under the application of electric field. Within a tight-binding framework we compute electronic transmission probability and average density of states using Green's function approach where the interaction parameter is treated under Hartree-Fock mean field scheme. From our analysis we find that selective transmission can be obtained by tuning injecting electron energy, and thus, the present model can be utilized as a controlled switching device.

Extended Hubbard models for ultracold atoms in optical lattices

International Nuclear Information System (INIS)

Juergensen, Ole

2015-01-01

In this thesis, the phase diagrams and dynamics of various extended Hubbard models for ultracold atoms in optical lattices are studied. Hubbard models are the primary description for many interacting particles in periodic potentials with the paramount example of the electrons in solids. The very same models describe the behavior of ultracold quantum gases trapped in the periodic potentials generated by interfering beams of laser light. These optical lattices provide an unprecedented access to the fundamentals of the many-particle physics that govern the properties of solid-state materials. They can be used to simulate solid-state systems and validate the approximations and simplifications made in theoretical models. This thesis revisits the numerous approximations underlying the standard Hubbard models with special regard to optical lattice experiments. The incorporation of the interaction between particles on adjacent lattice sites leads to extended Hubbard models. Offsite interactions have a strong influence on the phase boundaries and can give rise to novel correlated quantum phases. The extended models are studied with the numerical methods of exact diagonalization and time evolution, a cluster Gutzwiller approximation, as well as with the strong-coupling expansion approach. In total, this thesis demonstrates the high relevance of beyond-Hubbard processes for ultracold atoms in optical lattices. Extended Hubbard models can be employed to tackle unexplained problems of solid-state physics as well as enter previously inaccessible regimes.

Extended Hubbard models for ultracold atoms in optical lattices

Energy Technology Data Exchange (ETDEWEB)

Juergensen, Ole

2015-06-05

In this thesis, the phase diagrams and dynamics of various extended Hubbard models for ultracold atoms in optical lattices are studied. Hubbard models are the primary description for many interacting particles in periodic potentials with the paramount example of the electrons in solids. The very same models describe the behavior of ultracold quantum gases trapped in the periodic potentials generated by interfering beams of laser light. These optical lattices provide an unprecedented access to the fundamentals of the many-particle physics that govern the properties of solid-state materials. They can be used to simulate solid-state systems and validate the approximations and simplifications made in theoretical models. This thesis revisits the numerous approximations underlying the standard Hubbard models with special regard to optical lattice experiments. The incorporation of the interaction between particles on adjacent lattice sites leads to extended Hubbard models. Offsite interactions have a strong influence on the phase boundaries and can give rise to novel correlated quantum phases. The extended models are studied with the numerical methods of exact diagonalization and time evolution, a cluster Gutzwiller approximation, as well as with the strong-coupling expansion approach. In total, this thesis demonstrates the high relevance of beyond-Hubbard processes for ultracold atoms in optical lattices. Extended Hubbard models can be employed to tackle unexplained problems of solid-state physics as well as enter previously inaccessible regimes.

Tunneling of self-trapped states and formation of a band

International Nuclear Information System (INIS)

Yonemitsu, K.

1993-12-01

Tunneling of a self-trapped kink and formation of a band are studied semi classically in the one-dimensional extended Peierls-Hubbard model near half filling, considering up to Gaussian fluctuations around imaginary-time-dependent periodic motion of electrons and phonons on the stationary phase of the action derived using Slater determinants. In the strong-coupling limit of both the Holstein and attractive Hubbard models, it reproduces analytically-known effective hopping of a single bipolaron because the tunneling involves only one in this limit. The method gives new results in other general cases and is easily applied to excited or more complex systems. 13 refs, 4 figs

High-energy band structure of gold

DEFF Research Database (Denmark)

Christensen, N. Egede

1976-01-01

The band structure of gold for energies far above the Fermi level has been calculated using the relativistic augmented-plane-wave method. The calculated f-band edge (Γ6-) lies 15.6 eV above the Fermi level is agreement with recent photoemission work. The band model is applied to interpret...

Band structure calculation of GaSe-based nanostructures using empirical pseudopotential method

International Nuclear Information System (INIS)

Osadchy, A V; Obraztsova, E D; Volotovskiy, S G; Golovashkin, D L; Savin, V V

2016-01-01

In this paper we present the results of band structure computer simulation of GaSe- based nanostructures using the empirical pseudopotential method. Calculations were performed using a specially developed software that allows performing simulations using cluster computing. Application of this method significantly reduces the demands on computing resources compared to traditional approaches based on ab-initio techniques and provides receiving the adequate comparable results. The use of cluster computing allows to obtain information for structures that require an explicit account of a significant number of atoms, such as quantum dots and quantum pillars. (paper)

Band structures of 4f and 5f materials studied by angle-resolved photoelectron spectroscopy.

Science.gov (United States)

Fujimori, Shin-ichi

2016-04-20

Recent remarkable progress in angle-resolved photoelectron spectroscopy (ARPES) has enabled the direct observation of the band structures of 4f and 5f materials. In particular, ARPES with various light sources such as lasers (hν ~ 7 eV) or high-energy synchrotron radiations (hν >/~ 400 eV) has shed light on the bulk band structures of strongly correlated materials with energy scales of a few millielectronvolts to several electronvolts. The purpose of this paper is to summarize the behaviors of 4f and 5f band structures of various rare-earth and actinide materials observed by modern ARPES techniques, and understand how they can be described using various theoretical frameworks. For 4f-electron materials, ARPES studies of CeMIn5(M = Rh, Ir, and Co) and YbRh2Si2 with various incident photon energies are summarized. We demonstrate that their 4f electronic structures are essentially described within the framework of the periodic Anderson model, and that the band-structure calculation based on the local density approximation cannot explain their low-energy electronic structures. Meanwhile, electronic structures of 5f materials exhibit wide varieties ranging from itinerant to localized states. For itinerant U5f compounds such as UFeGa5, their electronic structures can be well-described by the band-structure calculation assuming that all U5f electrons are itinerant. In contrast, the band structures of localized U5f compounds such as UPd3 and UO2 are essentially explained by the localized model that treats U5f electrons as localized core states. In regards to heavy fermion U-based compounds such as the hidden-order compound URu2Si2, their electronic structures exhibit complex behaviors. Their overall band structures are generally well-explained by the band-structure calculation, whereas the states in the vicinity of EF show some deviations due to electron correlation effects. Furthermore, the electronic structures of URu2Si2 in the paramagnetic and hidden-order phases are

Similarities between the Hubbard and Periodic Anderson Models at Finite Temperatures

International Nuclear Information System (INIS)

Held, K.; Huscroft, C.; Scalettar, R. T.; McMahan, A. K.

2000-01-01

The single band Hubbard and the two band periodic Anderson Hamiltonians have traditionally been applied to rather different physical problems--the Mott transition and itinerant magnetism, and Kondo singlet formation and scattering off localized magnetic states, respectively. In this paper, we compare the magnetic and charge correlations, and spectral functions, of the two systems. We show quantitatively that they exhibit remarkably similar behavior, including a nearly identical topology of the finite temperature phase diagrams at half filling. We address potential implications of this for theories of the rare earth ''volume collapse'' transition. (c) 2000 The American Physical Society

Phase diagram of 2D Hubbard model by simulated annealing mean field approximation

International Nuclear Information System (INIS)

Kato, Masaru; Kitagaki, Takashi

1991-01-01

In order to investigate the stable magnetic structure of the Hubbard model on a square lattice, we utilize the dynamical simulated annealing method which proposed by R. Car and M. Parrinello. Results of simulations on a 10 x 10 lattice system with 80 electrons under assumption of collinear magnetic structure that the most stable state is incommensurate spin density wave state with periodic domain wall. (orig.)

Pressure-induced magneto-structural transition in iron via a modified solid-state nudged elastic band method

Science.gov (United States)

Zarkevich, Nikolai A.; Johnson, Duane D.

2015-03-01

Materials under pressure may exhibit critical electronic and structural transitions that affect equation of states, as known for superconductors and the magneto-structural transformations of iron with both geophysical and planetary implications. While experiments often use constant-pressure (diamond-anvil cell, DAC) measurements, many theoretical results address a constant-volume transitions, which avoid issues with magnetic collapse but cannot be directly compared to experiment. We establish a modified solid-state nudge elastic band (MSS-NEB) method to handle magnetic systems that may exhibit moment (and volume) collapse during transformation. We apply it to the pressure-induced transformation in iron between the low-pressure body-centered cubic (bcc) and the high-pressure hexagonal close-packed (hcp) phases, find the bcc-hcp equilibrium coexistence pressure and a transitional pathway, and compare to shock and DAC experiments. We use methods developed with support by the U.S. Department of Energy (DE-FG02-03ER46026 and DE-AC02-07CH11358). Ames Laboratory is operated for the DOE by Iowa State University under contract DE-AC02-07CH11358.

Strongly reduced band gap in NiMn2O4 due to cation exchange

International Nuclear Information System (INIS)

Huang, Jhih-Rong; Hsu, Han; Cheng, Ching

2014-01-01

NiMn 2 O 4 is extensively used as a basis material for temperature sensors due to its negative temperature coefficient of resistance (NTCR), which is commonly attributed to the hopping mechanism involving coexisting octahedral-site Mn 4+ and Mn 3+ . Using density-functional theory + Hubbard U calculations, we identify a ferrimagnetic inverse spinel phase as the collinear ground state of NiMn 2 O 4 . By a 12.5% cation exchange, a mixed phase with slightly higher energy can be constructed, accompanied by the formation of an impurity-like band in the original 1 eV band gap. This impurity-like band reduces the gap to 0.35 eV, suggesting a possible source of NTCR. - Highlights: • Density functional based calculations were used to study collinear phase of NiMn 2 O 4 . • The ground-state structure is a ferrimagnetic inverse spinel phase. • The tetrahedral and octahedral Mn cations have ferromagnetic interactions. • A 12.5% cation exchange introduces an impurity-like band in the original 1 eV gap. • The 0.35 eV gap suggests a source of negative temperature coefficient of resistance

Polaronic and bipolaronic structures in the adiabatic Hubbard-Hostein model involving 2 electrons and in its extensions; Structures polaroniques et bipolaroniques dans le modele de hostein hubbard adiabatique a deux electrons et ses extensions

Energy Technology Data Exchange (ETDEWEB)

Proville, L

1998-03-30

This thesis brings its contribution to the bipolaronic theory which might explain the origin of superconductivity at high temperature. A polaron is a quasiparticle made up of a localized electron and a deformation in the crystal structure. 2 electrons in singlet states localized on the same site form a bipolaron. Whenever the Coulomb repulsion between the 2 electrons is too strong bipolaron turns into 2 no bound polarons. We study the existence and the mobility of bipolarons. We describe the electron-phonon interaction by the Holstein term and the Coulomb repulsion by the Hubbard term. 2 assumptions are made: - the local electron-phonon interaction is strong and opposes the Coulomb repulsion between Hubbard type electrons - the system is close to the adiabatic limit. The system is reduced to 2 electrons in order to allow an exact treatment and the investigation of some bipolaronic bound states. At 2-dimensions the existence of bipolarons requires a very strong coupling which forbids any classical mobility. In some cases an important tunneling effect appears and we show that mobile bipolarons exist in a particular parameter range. Near the adiabatic limit we prove that polaronic and bipolaronic structures exist for a great number of electrons. (A.C.) 33 refs.

Effect of Inhomogeneity on s-wave Superconductivity in the Attractive Hubbard Model

Energy Technology Data Exchange (ETDEWEB)

Aryanpour, K. A. [University of California, Davis; Dagotto, Elbio R [ORNL; Mayr, Matthias [Max-Planck-Institut fur Feskorperforschung, Stuttgart, Germany; Paiva, T. [Universidade Federal do Rio de Janeiro, Brazil; Pickett, W. E. [University of California, Davis; Scalettar, Richard T [ORNL

2006-01-01

Inhomogeneous s-wave superconductivity is studied in the two-dimensional, square lattice attractive Hubbard Hamiltonian using the Bogoliubov-de Gennes BdG mean field approximation. We find that at weak coupling, and for densities mainly below half-filling, an inhomogeneous interaction in which the on-site interaction Ui takes on two values, Ui=0, 2U results in a larger zero temperature pairing amplitude, and that the superconducting Tc can also be significantly increased, relative to a uniform system with Ui=U on all sites. These effects are observed for stripe, checkerboard, and even random patterns of the attractive centers, suggesting that the pattern of inhomogeneity is unimportant. Monte Carlo calculations which reintroduce some of the fluctuations neglected within the BdG approach see the same effect, both for the attractive Hubbard model and a Hamiltonian with d-wave pairing symmetry.

Electronic structure of the quasi-one-dimensional organic conductor TTF-TCNQ

DEFF Research Database (Denmark)

Sing, M.; Schwingenschlögl, U.; Claessen, R.

2003-01-01

We study the electronic structure of the quasi-one-dimensional organic conductor TTF-TCNQ by means of density-functional band theory, Hubbard model calculations, and angle-resolved photoelectron spectroscopy (ARPES). The experimental spectra reveal significant quantitative and qualitative......-dimensional Hubbard model for the low-energy spectral behavior is attributed to interchain coupling and the additional effect of electron-phonon interaction....

Spectral element method for band-structure calculations of 3D phononic crystals

International Nuclear Information System (INIS)

Shi, Linlin; Liu, Na; Zhou, Jianyang; Zhou, Yuanguo; Wang, Jiamin; Liu, Qing Huo

2016-01-01

The spectral element method (SEM) is a special kind of high-order finite element method (FEM) which combines the flexibility of a finite element method with the accuracy of a spectral method. In contrast to the traditional FEM, the SEM exhibits advantages in the high-order accuracy as the error decreases exponentially with the increase of interpolation degree by employing the Gauss–Lobatto–Legendre (GLL) polynomials as basis functions. In this study, the spectral element method is developed for the first time for the determination of band structures of 3D isotropic/anisotropic phononic crystals (PCs). Based on the Bloch theorem, we present a novel, intuitive discretization formulation for Navier equation in the SEM scheme for periodic media. By virtue of using the orthogonal Legendre polynomials, the generalized eigenvalue problem is converted to a regular one in our SEM implementation to improve the efficiency. Besides, according to the specific geometry structure, 8-node and 27-node hexahedral elements as well as an analytic mesh have been used to accurately capture curved PC models in our SEM scheme. To verify its accuracy and efficiency, this study analyses the phononic-crystal plates with square and triangular lattice arrangements, and the 3D cubic phononic crystals consisting of simple cubic (SC), bulk central cubic (BCC) and faced central cubic (FCC) lattices with isotropic or anisotropic scatters. All the numerical results considered demonstrate that SEM is superior to the conventional FEM and can be an efficient alternative method for accurate determination of band structures of 3D phononic crystals. (paper)

Quantum simulation of a Fermi-Hubbard model using a semiconductor quantum dot array

Science.gov (United States)

Hensgens, T.; Fujita, T.; Janssen, L.; Li, Xiao; van Diepen, C. J.; Reichl, C.; Wegscheider, W.; Das Sarma, S.; Vandersypen, L. M. K.

2017-08-01

Interacting fermions on a lattice can develop strong quantum correlations, which are the cause of the classical intractability of many exotic phases of matter. Current efforts are directed towards the control of artificial quantum systems that can be made to emulate the underlying Fermi-Hubbard models. Electrostatically confined conduction-band electrons define interacting quantum coherent spin and charge degrees of freedom that allow all-electrical initialization of low-entropy states and readily adhere to the Fermi-Hubbard Hamiltonian. Until now, however, the substantial electrostatic disorder of the solid state has meant that only a few attempts at emulating Fermi-Hubbard physics on solid-state platforms have been made. Here we show that for gate-defined quantum dots this disorder can be suppressed in a controlled manner. Using a semi-automated and scalable set of experimental tools, we homogeneously and independently set up the electron filling and nearest-neighbour tunnel coupling in a semiconductor quantum dot array so as to simulate a Fermi-Hubbard system. With this set-up, we realize a detailed characterization of the collective Coulomb blockade transition, which is the finite-size analogue of the interaction-driven Mott metal-to-insulator transition. As automation and device fabrication of semiconductor quantum dots continue to improve, the ideas presented here will enable the investigation of the physics of ever more complex many-body states using quantum dots.

Quantum simulation of a Fermi-Hubbard model using a semiconductor quantum dot array.

Science.gov (United States)

Hensgens, T; Fujita, T; Janssen, L; Li, Xiao; Van Diepen, C J; Reichl, C; Wegscheider, W; Das Sarma, S; Vandersypen, L M K

2017-08-02

Interacting fermions on a lattice can develop strong quantum correlations, which are the cause of the classical intractability of many exotic phases of matter. Current efforts are directed towards the control of artificial quantum systems that can be made to emulate the underlying Fermi-Hubbard models. Electrostatically confined conduction-band electrons define interacting quantum coherent spin and charge degrees of freedom that allow all-electrical initialization of low-entropy states and readily adhere to the Fermi-Hubbard Hamiltonian. Until now, however, the substantial electrostatic disorder of the solid state has meant that only a few attempts at emulating Fermi-Hubbard physics on solid-state platforms have been made. Here we show that for gate-defined quantum dots this disorder can be suppressed in a controlled manner. Using a semi-automated and scalable set of experimental tools, we homogeneously and independently set up the electron filling and nearest-neighbour tunnel coupling in a semiconductor quantum dot array so as to simulate a Fermi-Hubbard system. With this set-up, we realize a detailed characterization of the collective Coulomb blockade transition, which is the finite-size analogue of the interaction-driven Mott metal-to-insulator transition. As automation and device fabrication of semiconductor quantum dots continue to improve, the ideas presented here will enable the investigation of the physics of ever more complex many-body states using quantum dots.

Pairing tendencies in a two-orbital Hubbard model in one dimension

Energy Technology Data Exchange (ETDEWEB)

Patel, Niravkumar D. [The Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Nocera, Adriana [The Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Alvarez, Gonzalo [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Moreo, A. [The Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Dagotto, Elbio R. [The Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2017-07-31

The recent discovery of superconductivity under high pressure in the ladder compound BaFe2S3 has opened a new field of research in iron-based superconductors with focus on quasi-one-dimensional geometries. In this publication, using the density matrix renormalization group technique, we study a two-orbital Hubbard model defined in one-dimensional chains. Our main result is the presence of hole binding tendencies at intermediate Hubbard U repulsion and robust Hund coupling J_H / U = 0.25. Binding does not occur either in weak coupling or at very strong coupling. The pair-pair correlations that are dominant near half-filling, or of similar strength as the charge and spin correlation channels, involve hole-pair operators that are spin singlets, use nearest-neighbor sites, and employ different orbitals for each hole. As a result, the Hund coupling strength, presence of robust magnetic moments, and antiferromagnetic correlations among them are important for the binding tendencies found here.

Group theoretical classification of broken symmetry states of the two-fold degenerate Hubbard model on a triangular lattice

International Nuclear Information System (INIS)

Masago, Akira; Suzuki, Naoshi

2001-01-01

By a group theoretical procedure we derive the possible spontaneously broken-symmetry states for the two-fold degenerate Hubbard model on a two-dimensional triangular lattice. For ordering wave vectors corresponding to the points Γ and K in the first BZ we find 22 states which include 16 collinear and six non-collinear states. The collinear states include the usual SDW and CDW states which appear also in the single-band Hubbard model. The non-collinear states include exotic ordering states of orbitals and spins as well as the triangular arrangement of spins

SCUSS u- BAND EMISSION AS A STAR-FORMATION-RATE INDICATOR

Energy Technology Data Exchange (ETDEWEB)

Zhou, Zhimin; Zhou, Xu; Wu, Hong; Fan, Zhou; Jiang, Zhao-Ji; Ma, Jun; Nie, Jun-Dan; Wang, Jia-Li; Wu, Zhen-Yu; Zhang, Tian-Meng; Zou, Hu [Key Laboratory of Optical Astronomy, National Astronomical Observatories, Chinese Academy of Sciences, Beijing, 100012 (China); Fan, Xiao-Hui; Lesser, Michael [Steward Observatory, University of Arizona, Tucson, AZ 85721 (United States); Jing, Yi-Peng [Center for Astronomy and Astrophysics, Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Li, Cheng; Shen, Shi-Yin [Shanghai Astronomical Observatory, Chinese Academy of Science, 80 Nandan Road, Shanghai 200030 (China); Jiang, Lin-Hua, E-mail: zmzhou@bao.ac.cn [Kavli Institute for Astronomy and Astrophysics, Peking University, Beijing 100871 (China)

2017-01-20

We present and analyze the possibility of using optical u- band luminosities to estimate star-formation rates (SFRs) of galaxies based on the data from the South Galactic Cap u band Sky Survey (SCUSS), which provides a deep u -band photometric survey covering about 5000 deg{sup 2} of the South Galactic Cap. Based on two samples of normal star-forming galaxies selected by the BPT diagram, we explore the correlations between u -band, H α , and IR luminosities by combing SCUSS data with the Sloan Digital Sky Survey and Wide-field Infrared Survey Explorer ( WISE ). The attenuation-corrected u -band luminosities are tightly correlated with the Balmer decrement-corrected H α luminosities with an rms scatter of ∼0.17 dex. The IR-corrected u luminosities are derived based on the correlations between the attenuation of u- band luminosities and WISE 12 (or 22) μ m luminosities, and then calibrated with the Balmer-corrected H α luminosities. The systematic residuals of these calibrations are tested against the physical properties over the ranges covered by our sample objects. We find that the best-fitting nonlinear relations are better than the linear ones and recommended to be applied in the measurement of SFRs. The systematic deviations mainly come from the pollution of old stellar population and the effect of dust extinction; therefore, a more detailed analysis is needed in future work.

Numerical calculation of acoustic radiation from band-vibrating structures via FEM/FAQP method

Directory of Open Access Journals (Sweden)

GAO Honglin

2017-08-01

Full Text Available The Finite Element Method (FEM combined with the Frequency Averaged Quadratic Pressure method (FAQP are used to calculate the acoustic radiation of structures excited in the frequency band. The surface particle velocity of stiffened cylindrical shells under frequency band excitation is calculated using finite element software, the normal vibration velocity is converted from the surface particle velocity to calculate the average energy source (frequency averaged across intensity, frequency averaged across pressure and frequency averaged across velocity, and the FAQP method is used to calculate the average sound pressure level within the bandwidth. The average sound pressure levels are then compared with the bandwidth using finite element and boundary element software, and the results show that FEM combined with FAQP is more suitable for high frequencies and can be used to calculate the average sound pressure level in the 1/3 octave band with good stability, presenting an alternative to applying frequency-by-frequency calculation and the average frequency process. The FEM/FAQP method can be used as a prediction method for calculating acoustic radiation while taking the randomness of vibration at medium and high frequencies into consideration.

Competition between spin, charge, and bond waves in a Peierls-Hubbard model

International Nuclear Information System (INIS)

Venegas, P.A.; Henriquez, C.; Roessler, J.

1996-01-01

We study a one-dimensional extended Peierls-Hubbard model coupled to intracell and intercell phonons for a half-filled band. The calculations are made using the Hartree-Fock and adiabatic approximations for arbitrary temperature. In addition to static spin, charge, and bond density waves, we predict intermediate phases that lack inversion symmetry, and phase transitions that reduce symmetry on increasing temperature. copyright 1996 The American Physical Society

Evolution of the low-energy excitation spectrum from the pure Hubbard ladder to the SO(5) ladder: A numerical study

International Nuclear Information System (INIS)

Duffy, D.; Haas, S.; Kim, E.

1998-01-01

The Hubbard Hamiltonian on a two-leg ladder is studied numerically using quantum Monte Carlo and exact diagonalization techniques. A rung interaction, V, is turned on such that the resulting model has an exact SO(5) symmetry when V=-U. The evolution of the low-energy excitation spectrum is presented from the pure Hubbard ladder to the SO(5) ladder. It is shown that the low-energy excitations in the pure Hubbard ladder have an approximate SO(5) symmetry. copyright 1998 The American Physical Society

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...

Super-Hubbard models and applications

International Nuclear Information System (INIS)

Drummond, James M.; Feverati, Giovanni; Frappat, Luc; Ragoucy, Eric

2007-01-01

We construct XX- and Hubbard-like models based on unitary superalgebras gl(N/M) generalising Shastry's and Maassarani's approach of the algebraic case. We introduce the R-matrix of the gl(N/M) XX model and that of the Hubbard model defined by coupling two independent XX models. In both cases, we show that the R-matrices satisfy the Yang-Baxter equation, we derive the corresponding local Hamiltonian in the transfer matrix formalism and we determine the symmetry of the Hamiltonian. Explicit examples are worked out. In the cases of the gl(1/2) and gl(2/2) Hubbard models, a perturbative calculation at two loops a la Klein and Seitz is performed

Structural, elastic and magnetic properties of Mn and Sb doped chromium nitride – An ab initio study

Energy Technology Data Exchange (ETDEWEB)

Ikram Un Nabi Lone; Sheik Sirajuddeen M Mohamed, E-mail: msheiksiraj@bsauniv.ac.in; Shameem Banu, I.B.; Sathik Basha, S.

2017-05-01

Structural, magnetic and elastic properties of Mn and Sb doped CrN were investigated by the electronic band structure calculations using Full Potential Linear Augmented Plane Wave (FP-LAPW) method. The host compound CrN was doped with Mn and Sb separately, in the doping concentration of 12.5% to replace Cr atoms. The introduction of Mn and Sb atoms replacing the Cr atoms does not change the structural stability of the compound. The changes in magnetic and elastic properties were investigated and compared in GGA and GGA+U methods. The doped CrN undergoes a relative increase in the magnetic order with the substitution of Mn and Sb atoms. In GGA method, the magnetic moments are found to be greater in Mn doped CrN than that found in Sb doped Cr{sub 0.875}NSb{sub 0.125}. When doped with Sb, the elastic moduli such as Young’s modulus, bulk modulus and rigidity modulus show a relative increase in comparison with that in Mn doped CrN. Using Hubbard model in GGA+U method, both the magnetic and elastic properties increase in Mn and Sb doped compounds. - Highlights: • Mn and Sb doped Chromium Nitride. • Structural properties. • Magnetic properties. • Elastic properties.

Three-dimensional ordered particulate structures: Method to retrieve characteristics from photonic band gap data

International Nuclear Information System (INIS)

Miskevich, Alexander A.; Loiko, Valery A.

2015-01-01

A method to retrieve characteristics of ordered particulate structures, such as photonic crystals, is proposed. It is based on the solution of the inverse problem using data on the photonic band gap (PBG). The quasicrystalline approximation (QCA) of the theory of multiple scattering of waves and the transfer matrix method (TMM) are used. Retrieval of the refractive index of particles is demonstrated. Refractive indices of the artificial opal particles are estimated using the published experimental data. - Highlights: • A method to retrieve characteristics of photonic crystals is proposed. • The method is based on the inverse problem solution using the photonic band gap data. • Retrieval of the refractive index of photonic crystal particles is demonstrated. • Retrieval results show inhomogeneous distribution of synthetic opal particle pores

Electronic band structure

International Nuclear Information System (INIS)

Grosso, G.

1986-01-01

The aim of this chapter is to present, in detail, some theoretical methods used to calculate electronic band structures in crystals. The basic strategies employed to attack the problem of electronic-structure calculations are presented. Successive sections present the basic formulations of the tight-binding, orthogonalized-plane-wave, Green'sfunction, and pseudopotential methods with a discussion of their application to perfect solids. Exemplifications in the case of a few selected problems provide further insight by the author into the physical aspects of the different methods and are a guide to the use of their mathematical techniques. A discussion is offered of completely a priori Hartree-Fock calculations and attempts to extend them. Special aspects of the different methods are also discussed in light of recently published related work

Valence band structures of InAs/GaAs quantum rings using the Fourier transform method

International Nuclear Information System (INIS)

Jia Boyong; Yu Zhongyuan; Liu Yumin

2009-01-01

The valence band structures of strained InAs/GaAs quantum rings are calculated, with the four-band k · p model, in the framework of effective-mass envelope function theory. When determining the Hamiltonian matrix elements, we develop the Fourier transform method instead of the widely used analytical integral method. Using Fourier transform, we have investigated the energy levels as functions of the geometrical parameters of the rings and compared our results with those obtained by the analytical integral method. The results show that the energy levels in the quantum rings change dramatically with the inner radius, outer radius, average radius, width, height of the ring and the distance between two adjacent rings. Our method can be adopted in low-dimensional structures with arbitrary shape. Our results are consistent with those in the literature and should be helpful for studying and fabricating optoelectronic devices

Study of the two-dimensional Hubbard model at half-filling through constructive methods

International Nuclear Information System (INIS)

Afchain, St.

2005-02-01

The Hubbard model is the simplest model to describe the behaviour of fermions on a network, it takes into account only fermion scattering and only interactions with other fermions located on the same site. Half-filling means that the total number of fermions is equal to half the number of sites. In the first chapter we show how we can pass trough successive approximations from a very general Hamiltonian to the Hubbard Hamiltonian. The second chapter is dedicated to the passage from the Hamiltonian formalism to the Grassmanian functional formalism. The main idea is to show that the correlation functions of the Hamiltonian approach can be described through fermionic functional integrals which implies the possibility of speaking of the model in terms of field theory. The chapter 3 deals with the main constructive techniques that allow the strict and consistent construction of models inside the frame of field theory. We show by proving the violation of a condition concerning self-energy, that the two-dimensional Hubbard model at half-filling has not the behaviour of a Fermi liquid in the Landau's interpretation. (A.C.)

Polaronic and bipolaronic structures in the adiabatic Hubbard-Holstein model involving 2 electrons and its extensions

International Nuclear Information System (INIS)

Proville, L.

1998-01-01

This thesis brings its contribution to the bipolaronic theory which might explain the origin of superconductivity at high temperature. A polaron is a quasiparticle made up of a localized electron and a deformation in the crystal structure. 2 electrons in singlet states localized on the same site form a bipolaron. Whenever the Coulomb repulsion between the 2 electrons is too strong bipolaron turns into 2 no bound polarons. We study the existence and the mobility of bipolarons. We describe the electron-phonon interaction by the Holstein term and the Coulomb repulsion by the Hubbard term. 2 assumptions are made: - the local electron-phonon interaction is strong and opposes the Coulomb repulsion between Hubbard type electrons - the system is close to the adiabatic limit. The system is reduced to 2 electrons in order to allow an exact treatment and the investigation of some bipolaronic bound states. At 2-dimensions the existence of bipolarons requires a very strong coupling which forbids any classical mobility. In some cases an important tunneling effect appears and we show that mobile bipolarons exist in a particular parameter range. Near the adiabatic limit we prove that polaronic and bipolaronic structures exist for a great number of electrons. (A.C.)

Fermi surface of the one-dimensional Hubbard model. Finite-size effects

Energy Technology Data Exchange (ETDEWEB)

Bourbonnais, C.; Nelisse, H.; Reid, A.; Tremblay, A.M.S. (Dept. de Physique and Centre de Recherche en Physique du Solide (C.R.P.S.), Univ. de Sherbrooke, Quebec (Canada))

1989-12-01

The results reported here, using a standard numerical algorithm and a simple low temperature extrapolation, appear consistent with numerical results of Sorella et al. for the one-dimensional Hubbard model in the half-filled and quarter-filled band cases. However, it is argued that the discontinuity at the Fermi level found in the quarter-filled case is likely to come from the zero-temperature finite-size dependence of the quasiparticle weight Z, which is also discussed here. (orig.).

Electronic band structure of lithium, sodium and potassium fluorides

International Nuclear Information System (INIS)

Jouanin, C.; Albert, J.P.; Gout, C.

1975-01-01

A mixed tight-binding, pseudopotential method is proposed to calculate the energy band structure of large-gap crystals and is tested here on LiF, NaF and KF. Three-centre terms are included in the determination of the valence bands by the tight-binding method and for the conduction bands we use a pseudopotential model proposed by Bassani and Giuliano, modified for the positive ions. By taking into account the polarization corrections, transitions calculated from the energy band structures are compared with experimental data and the agreement is generally good

Novel structural flexibility identification in narrow frequency bands

International Nuclear Information System (INIS)

Zhang, J; Moon, F L

2012-01-01

A ‘Sub-PolyMAX’ method is proposed in this paper not only for estimating modal parameters, but also for identifying structural flexibility by processing the impact test data in narrow frequency bands. The traditional PolyMAX method obtains denominator polynomial coefficients by minimizing the least square (LS) errors of frequency response function (FRF) estimates over the whole frequency range, but FRF peaks in different structural modes may have different levels of magnitude, which leads to the modal parameters identified for the modes with small FRF peaks being inaccurate. In contrast, the proposed Sub-PolyMAX method implements the LS solver in each subspace of the whole frequency range separately; thus the results identified from a narrow frequency band are not affected by FRF data in other frequency bands. In performing structural identification in narrow frequency bands, not in the whole frequency space, the proposed method has the following merits: (1) it produces accurate modal parameters, even for the modes with very small FRF peaks; (2) it significantly reduces computation cost by reducing the number of frequency lines and the model order in each LS implementation; (3) it accurately identifies structural flexibility from impact test data, from which structural deflection under any static load can be predicted. Numerical and laboratory examples are investigated to verify the effectiveness of the proposed method. (paper)

Exchange coupling transformations in Cu (II) heterospin complexes of “breathing crystals” under structural phase transitions

Energy Technology Data Exchange (ETDEWEB)

Morozov, Vitaly A.; Petrova, Marina V.; Lukzen, Nikita N., E-mail: luk@tomo.nsc.ru [International Tomography Center SB RUS, Institutskaya Str. 3a, Novosibirsk, 630090 (Russian Federation); Novosibirsk State University, Pirogova Str. 2, Novosibirsk 630090 (Russian Federation)

2015-08-15

Family of “breathing crystals” is the polymer-chain complexes of Cu(hfac){sub 2} with nitroxides. The polymer chains consist of one-, two- or three-spin clusters. The “breathing crystals” experience simultaneous magnetic and Jahn-Teller type structural phase transitions with change of total cluster spin and drastic change of bond lengths (ca. 10-12%). For the first time the intra-cluster magnetic couplings in ”breathing crystals” have been calculated both by band structure methods GGA + U and hybrid DFT (B3LYP and PBE0) for the isolated exchange clusters. The temperature dependence of the magnetic coupling constant was calculated for two polymer-chain compounds of the “breathing crystal” family - C{sub 21}H{sub 19}CuF{sub 12}N{sub 4}O{sub 6} with the chains containing two-spin clusters and C{sub 22}H{sub 21}CuF{sub 12}N{sub 4}O{sub 6} with the chains of alternating three-spin clusters and one-spin sites. It was found that adding a Hubbard-like parameter not only to the copper 3d electrons but also to the oxygen 2p electrons (GGA + U{sub d} + U{sub p} approach) results in an improved description of exchange coupling in the “breathing crystal” compounds. At the same time treatment of the isolated clusters by a large basis hybrid DFT with high computational cost provides a similar quality fit of the experimental magneto-chemical data as that for the GGA + U{sub d} + U{sub p} band structure calculation scheme. Our calculations also showed that in spite of the abrupt transformation of the magnetic coupling constant under the phase transition, the band gap in the “breathing crystals” remains about the same value with temperature decrease.

Exact results and conjectures on the adiabatic Holstein-Hubbard model at large electron-phonon coupling

International Nuclear Information System (INIS)

Aubry, S.

1993-01-01

Principles and notations of the Holstein-Hubbard model in a magnetic field are first reviewed. Effects of the dimensionality, the lattice discreteness and the magnetic field on single polarons, are examined and the existence of many polarons and bipolarons structures at large electron-phonon coupling is discussed. Properties of bipolaronic and polaronic structures are examined together with the magnetic field effects on these structures. High Tc superconductivity resulting from the competition between the electron-phonon and Hubbard couplings is discussed. 7 figs., 18 refs

Shift in optical properties of Mn doped CdS (A DFT+U study)

Science.gov (United States)

khan, M. Junaid Iqbal; Kanwal, Zarfishan; Nauman Usmani, M.

2018-01-01

Current study is based on PBE-GGA and GGA+U computational approach for calculating optical properties of Mn doped CdS. Cd atom in host CdS lattice (rocksalt structure) are substituted with Mn at various lattice positions and shift in optical properties is observed by increasing supercell size by employing PBE-GGA and Hubbard term. Optical properties vary with changing supercell size and show significant change for GGA+U. Blue shift in absorption spectrum and plots for PDOS, TDOS are in accordance with existing reported work. Moreover strong p-d hybridization is observed due to Mn and S orbital interactions and localization of d-states are scrutinized in vicinity of Fermi level or conduction band minima. GGA+U absorption curve shows redshift and a tremendous change in optical properties is observed due to different bonding. Doping Mn into CdS host lattice illustrates enhancement in Opto-electrical properties which maximizes CdS:Mn system scope in optoelectronic devices.

Ab initio electronic band structure calculation of InP in the wurtzite phase

Science.gov (United States)

Dacal, Luis C. O.; Cantarero, Andrés

2011-05-01

We present ab initio calculations of the InP band structure in the wurtzite phase and compare it with that of the zincblende phase. In both calculations, we use the full potential linearized augmented plane wave method as implemented in the WIEN2k code and the modified Becke-Johnson exchange potential, which provides an improved value of the bandgap. The structural optimization of the wurtizte InP gives a=0.4150 nm, c=0.6912 nm, and an internal parameter u=0.371, showing the existence of a spontaneous polarization along the growth axis. As compared to the ideal wurtzite structure (that with the lattice parameter derived from the zincblende structure calculations), the actual wurtzite structure is compressed (-1.3%) in plane and expanded (0.7%) along the c-direction. The value of the calculated band gaps agrees well with recent optical experiments. The calculations are also consistent with the optical transitions found using polarized light.

Spin peierls instability against S-like anisotropic superconductivity in framework of the mean field RVB-Hubbard model

International Nuclear Information System (INIS)

Wrobel, P.; Jacak, L.

1988-01-01

It is shown theoretically that the superconducting transition in the framework of RVB mean field treatment in nearly half-filled band Hubbard model is substantially influenced by spin density wave instability. The reasonable SDW and SC ordering phase diagram for doped La 2 CuO 4 compounds is found

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.

Surface correlation effects in two-band strongly correlated slabs.

Science.gov (United States)

Esfahani, D Nasr; Covaci, L; Peeters, F M

2014-02-19

Using an extension of the Gutzwiller approximation for an inhomogeneous system, we study the two-band Hubbard model with unequal band widths for a slab geometry. The aim is to investigate the mutual effect of individual bands on the spatial distribution of quasi-particle weight and charge density, especially near the surface of the slab. The main effect of the difference in band width is the presence of two different length scales corresponding to the quasi-particle profile of each band. This is enhanced in the vicinity of the critical interaction of the narrow band where an orbitally selective Mott transition occurs and a surface dead layer forms for the narrow band. For the doped case, two different regimes of charge transfer between the surface and the bulk of the slab are revealed. The charge transfer from surface/center to center/surface depends on both the doping level and the average relative charge accumulated in each band. Such effects could also be of importance when describing the accumulation of charges at the interface between structures made of multi-band strongly correlated materials.

A study on native defects and magnetic properties in undoped rutile TiO2 using LDA and LDA+UO p+UTi d methods

Science.gov (United States)

Shi, Li-Bin; Wang, Yong Ping

2016-05-01

The native defects and magnetic properties in undoped rutile TiO2 are studied using local density approximation (LDA) and LDA adding Hubbard parameters (U) schemes. The band gap is adjusted to experimental value of 3.0 eV by combination of UTi d=4.2 eV and UO p=4.8 eV. This LDA+U methodology overcomes the band-gap problem and renders the approach more predictive. The formation energies of oxygen vacancy (VO), oxygen interstitial (Oi), titanium vacancy (VTi), titanium interstitial (Tii), oxygen anti-sites (OTi), and titanium anti-sites (TiO) are investigated by the LDA and LDA+U methods. In addition, some ground state configurations can be obtained by optimization of total spin. It is found that native defects can induce spin polarization and produce magnetic moment.

Effects of geometrical frustration on ferromagnetism in the Hubbard model on the generalised Shastry-Sutherland lattice

Science.gov (United States)

Farkašovský, Pavol

2018-05-01

The small-cluster exact-diagonalization calculations and the projector quantum Monte Carlo method are used to examine the competing effects of geometrical frustration and interaction on ferromagnetism in the Hubbard model on the generalised Shastry-Sutherland lattice. It is shown that the geometrical frustration stabilizes the ferromagnetic state at high electron concentrations ( n ≳ 7/4), where strong correlations between ferromagnetism and the shape of the noninteracting density of states are observed. In particular, it is found that ferromagnetism is stabilized for these values of frustration parameters, which lead to the single-peaked noninterating density of states at the band edge. Once, two or more peaks appear in the noninteracting density of states at the band edge the ferromagnetic state is suppressed. This opens a new route towards the understanding of ferromagnetism in strongly correlated systems.

Branner-Hubbard Motions and attracting dynamics

DEFF Research Database (Denmark)

Petersen, Carsten Lunde; Tan, Lei

2006-01-01

We introduce a new notion of attracting dynamics, which is related to polynomial-like mappings. Also we review the Branner-Hubbard Motion and study its action on attracting dynamics.......We introduce a new notion of attracting dynamics, which is related to polynomial-like mappings. Also we review the Branner-Hubbard Motion and study its action on attracting dynamics....

Branner-Hubbard motions and attracting dynamics

DEFF Research Database (Denmark)

Petersen, Carsten Lunde; Tan, Lei

We introduce the new notion an aatracting dynamics, which is related to polynomial-likke mappings. Also we review the Branner-Hubbard motion and study its action on attracting dynamics.......We introduce the new notion an aatracting dynamics, which is related to polynomial-likke mappings. Also we review the Branner-Hubbard motion and study its action on attracting dynamics....

Two-particle correlations in the one-dimensional Hubbard model: a ground-state analytical solution

CERN Document Server

Vallejo, E; Espinosa, J E

2003-01-01

A solution to the extended Hubbard Hamiltonian for the case of two-particles in an infinite one-dimensional lattice is presented, using a real-space mapping method and the Green function technique. This Hamiltonian considers the on-site (U) and the nearest-neighbor (V) interactions. The method is based on mapping the correlated many-body problem onto an equivalent site-impurity tight-binding one in a higher dimensional space. In this new space we obtained the analytical solution for the ground state binding energy. Results are in agreement with the numerical solution obtained previously [1], and with those obtained in the reciprocal space [2]. (Author)

Effect of correlation on the band structure of α-cerium

International Nuclear Information System (INIS)

Rao, R.S.; Singh, R.P.

1975-01-01

The electronic band structure of f.c.c. phase of the rare earth metal cerium (α-cerium) has been calculated using a formulation of the crystal potential where correlation also has been included in addition to exchange. The Green's function method of Korringa-Kohn and Rostoker has been used due to obvious advantages in calculation. The calculations indicate that the s-d bands are hybridized with the f-levels but the f-bands are fairly narrow and lie slightly above the Fermi level. The structure of the bands is qualitatively similar to those of calculations by others except for a general shift of the entire set of bands by about 0.1 Ryd. Thd density of states has also been calculated from the bands obtained. The spin susceptibility of α-cerium has also been calculated using the Kohn-Sham method. However, the calculated additional contributions to the band structure values cannot still explain the large experimental values reported in the literature. (author)

Intersite electron correlations in a Hubbard model on inhomogeneous lattices

International Nuclear Information System (INIS)

Takemori, Nayuta; Koga, Akihisa; Hafermann, Hartmut

2016-01-01

We study intersite electron correlations in the half-filled Hubbard model on square lattices with periodic and open boundary conditions by means of a real-space dual fermion approach. By calculating renormalization factors, we clarify that nearest-neighbor intersite correlations already significantly reduce the critical interaction. The Mott transition occurs at U/t ∼ 6.4, where U is the interaction strength and t is the hopping integral. This value is consistent with quantum Monte Carlo results. It shows the importance of short-range intersite correlations, which are taken into account in the framework of the real-space dual fermion approach. (paper)

Long-wavelength spin-effective actions for the infinite U Hubbard model

Science.gov (United States)

Braghin, Fábio L.

2013-04-01

The derivation of spin-effective actions is envisaged for the Hubbard model with infinite Coulomb repulsion for a very low concentration of holes with a slave fermion representation for electronic operators. For that, spinless charge variables (vacancies or holes) are integrated out and the resulting effective action at finite temperature is expanded up to the fourth order in the hopping term as proposed in reference [F.L. Braghin, A. Ferraz, E.A. Kochetov, Phys. Rev. B 78, 115109 (2008)] and, in a square lattice, the fourth order term is shown to have the structure of an extended gauge invariant J-Q model for localized spins. Two cases for which the resulting model is non trivial are analysed and they correspond basically to (1) holes hopping between two sub-lattices and (2) a time-dependent solution for the spinon variables in the square lattice. Whereas the first of these cases yields, at the leading order, an effective antiferromagnetic Heisenberg coupling for localized spins and the second one may lead either to ferromagnetic or antiferromagnetic effective coupling. In the second case, the ordering should appear rather in finite size domains and, although charge variables were integrated out, a subtle imbalance between charge degrees of freedom and spins should be at work.

L Ron Hubbard's science fiction quest against psychiatry.

Science.gov (United States)

Hirshbein, Laura

2016-12-01

Layfayette Ronald Hubbard (1911-1986) was a colourful and prolific American writer of science fiction in the 1930s and 1940s. During the time between his two decades of productivity and his return to science fiction in 1980, Hubbard founded the Church of Scientology. In addition to its controversial status as a religion and its troubling pattern of intimidation and litigation directed towards its foes, Scientology is well known as an organised opponent to psychiatry. This paper looks at Hubbard's science fiction work to help understand the evolution of Scientology's antipsychiatry stance, as well as the alternative to psychiatry offered by Hubbard. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/.

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.

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

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

Three-dimensional ordered particulate structures: Method to retrieve characteristics from photonic band gap data

Science.gov (United States)

Miskevich, Alexander A.; Loiko, Valery A.

2015-01-01

A method to retrieve characteristics of ordered particulate structures, such as photonic crystals, is proposed. It is based on the solution of the inverse problem using data on the photonic band gap (PBG). The quasicrystalline approximation (QCA) of the theory of multiple scattering of waves and the transfer matrix method (TMM) are used. Retrieval of the refractive index of particles is demonstrated. Refractive indices of the artificial opal particles are estimated using the published experimental data.

Characterization of band structure for transverse acoustic phonons in Fibonacci superlattices by a bandedge formalism

International Nuclear Information System (INIS)

Hsueh, W J; Chen, R F; Tang, K Y

2008-01-01

We present a divergence-free method to determine the characteristics of band structures and projected band structures of transverse acoustic phonons in Fibonacci superlattices. A set of bandedge equations is formulated to solve the band structures for the phonon instead of using the traditional dispersion relation. Numerical calculations show band structures calculated by the present method for the Fibonacci superlattice without numerical instability, which may occur in traditional methods. Based on the present formalism, the band structure for the acoustic phonons has been characterized by closure points and the projected bandgaps of the forbidden bands. The projected bandgaps are determined by the projected band structure, which is characterized by the cross points of the projected bandedges. We observed that the band structure and projected band structure and their characteristics were quite different for different generation orders and the basic layers for the Fibonacci superlattice. In this study, concise rules to determine these characteristics of the band structure and the projected band structure, including the number and the location of closure points of forbidden bands and those of projected bandgaps, in Fibonacci superlattices with arbitrary generation order and basic layers are proposed.

Disordered spinor Bose-Hubbard model

International Nuclear Information System (INIS)

LaPcki, Mateusz; Paganelli, Simone; Ahufinger, Veronica; Sanpera, Anna; Zakrzewski, Jakub

2011-01-01

We study the zero-temperature phase diagram of the disordered spin-1 Bose-Hubbard model in a two-dimensional square lattice. To this aim, we use a mean-field Gutzwiller ansatz and a probabilistic mean-field perturbation theory. The spin interaction induces two different regimes, corresponding to a ferromagnetic and antiferromagnetic order. In the ferromagnetic case, the introduction of disorder reproduces analogous features of the disordered scalar Bose-Hubbard model, consisting in the formation of a Bose glass phase between Mott insulator lobes. In the antiferromagnetic regime, the phase diagram differs more from the scalar case. Disorder in the chemical potential can lead to the disappearance of Mott insulator lobes with an odd-integer filling factor and, for sufficiently strong spin coupling, to Bose glass of singlets between even-filling Mott insulator lobes. Disorder in the spinor coupling parameter results in the appearance of a Bose glass phase only between the n and the n+1 lobes for n odd. Disorder in the scalar Hubbard interaction inhibits Mott insulator regions for occupation larger than a critical value.

Thermalization after an interaction quench in the Hubbard model.

Science.gov (United States)

Eckstein, Martin; Kollar, Marcus; Werner, Philipp

2009-07-31

We use nonequilibrium dynamical mean-field theory to study the time evolution of the fermionic Hubbard model after an interaction quench. Both in the weak-coupling and in the strong-coupling regime the system is trapped in quasistationary states on intermediate time scales. These two regimes are separated by a sharp crossover at U(c)dyn=0.8 in units of the bandwidth, where fast thermalization occurs. Our results indicate a dynamical phase transition which should be observable in experiments on trapped fermionic atoms.

Critical behavior near the Mott transition in the half-filled asymmetric Hubbard model

Energy Technology Data Exchange (ETDEWEB)

Hoang, Anh-Tuan, E-mail: hatuan@iop.vast.ac.vn [Institute of Physics, Vietnam Academy of Science and Technology, Hanoi (Viet Nam); Le, Duc-Anh [Faculty of Physics, Hanoi National University of Education, Xuan Thuy 136, Cau Giay, Hanoi 10000 (Viet Nam)

2016-03-15

We study the half-filled asymmetric Hubbard model within the two-site dynamical mean field theory. At zero temperature, explicit expressions of the critical interaction U{sub c} for the Mott transition and the local self-energy are analytically derived. Critical behavior of the quasiparticle weights and the double occupancy are obtained analytically as functions of the on-site interaction U and the hopping asymmetry r. Our results are in good agreement with the ones obtained by much more sophisticated theory.

Thermoelectric power factor of La0.9M0.1FeO3 (M = Ca and Ba) system: Structural, band gap and electrical transport evaluations

Science.gov (United States)

Karthikeyan, N.; Kumar, R. Ramesh; Jaiganesh, G.; Sivakumar, K.

2018-01-01

The search for thermoelectric materials has been incredibly increased due to the increase in global energy demand. Hence the present work focus on preparation and characterization of thermal transport phenomena of pure and Ba/Ca substituted perovskite LaFeO3 orthoferrite system. The conventional solid state reaction technique is utilized for the preparation of LaFeO3 and La0.9M0.1FeO3 (M = Ca and Ba) compounds. Crystal structure analyses of the prepared samples are analyses using Rietveld refinement process which confirms the orthoferrite crystal structure of all the prepared compounds with induced distortion in position of atoms by the incorporation of substituent atoms. The electronic structure calculations are performed by VASP. As the LaFeO3 compound is a strongly energy correlated system, the Density Functional Theory (DFT) calculations are performed by DFT + U (Hubbard function) method. The computed band gap values are compared with the energy gap values calculated from UV-Vis spectral analysis. Electrical conductivity measurement and Arrhenius behavior for the temperature range of room temperature to 650 K are analyzed and the drift increase in conductivity with respect to temperature is due to the thermally activated mobility of charge carriers. Temperature dependent thermopower analysis is also examined using homemade seebeck coefficient measurement system. The calculation of thermoelectric power factor reveals that the Ba substituted LaFeO3 compound show highest power factor value of 3.73 μW/K2 cm at higher temperature and the superior power factor values observed in the Ba substituted compound determine the material's capability in power generating devices based on thermoelectric effect.

Band structure of one-dimensional doped photonic crystal with three level atoms using the Fresnel coefficients method

Science.gov (United States)

Jafari, A.; Rahmat, A.; Bakkeshizadeh, S.

2018-01-01

We consider a one-dimensional photonic crystal (1DPC) composed of double-layered dielectrics. Electric permittivity and magnetic permeability of this crystal depends on the incident electromagnetic wave frequency. We suppose that three level atoms have been added to the second layer of each dielectric and this photonic crystal (PC) has been doped. These atoms can be added to the layer with different rates. In this paper, we have calculated and compared the band structure of the mentioned PC considering the effect of added atoms to the second layer with different rates through the Fresnel coefficients method. We find out that according to the effective medium theory, the electric permittivity of the second layer changes. Also the band structure of PC for both TE and TM polarizations changes, too. The width of bandgaps related to “zero averaged refractive index” and “Bragg” increases. Moreover, new gap branches appear in new frequencies at both TE and TM polarizations. In specific state, two branches of “zero permittivity” gap appear in the PC band structure related to TM polarization. With increasing the amount of the filling rate of total volume with three level atoms, we observe a lot of changes in the PC band structure.

Superconducting correlations in the one- and two-band Hubbard models

International Nuclear Information System (INIS)

Jain, K.P.; Ramakumar, R.; Chancey, C.C.

1989-01-01

An approximate expression is derived for the generalized energy gap function Δ kμ for a system of interacting electrons in a narrow s-band. This function has the virtue that it interpolates between the weak interaction limit (BCS) and the intermediate coupling regime. Starting from the Cooper pairing state, the authors investigate the build-up of pairing correlations and study the properties of the generalized gap in these two regimes as a function of the band filling. The coupled equations for the gap and the band filling define the self-consistency conditions. A recent extension of this analysis to the two-band model is also discussed

Using PWE/FE method to calculate the band structures of the semi-infinite beam-like PCs: Periodic in z-direction and finite in x–y plane

Energy Technology Data Exchange (ETDEWEB)

Qian, Denghui, E-mail: qdhsd318@163.com; Shi, Zhiyu, E-mail: zyshi@nuaa.edu.cn

2017-05-03

This paper couples the plane wave expansion (PWE) and finite element (FE) methods to calculate the band structures of the semi-infinite beam-like phononic crystals (PCs) with the infinite periodicity in z-direction and finiteness in x–y plane. Explicit matrix formulations are developed for the calculation of band structures. In order to illustrate the applicability and accuracy of the proposed coupled plane wave expansion and finite element (PWE/FE) method to beam-like PCs, several examples are displayed. At first, PWE/FE method is applied to calculate the band structures of the Pb/rubber beam-like PCs with circular and rectangular cross sections, respectively. Then, it is used to calculate the band structures of steel/epoxy and steel/aluminum beam-like PCs with the same geometric parameters. Last, the band structure of the three-component beam-like PC is also calculated by the proposed method. Moreover, all the results calculated by PWE/FE method are compared with those calculated by finite element (FE) method, and the corresponding results are in good agreement. - Highlights: • The concept of the semi-infinite beam-like phononic crystals (PCs) is proposed. • The PWE/FE method is proposed and formulized to calculate the band structures of the semi-infinite beam-like PCs. • The strong applicability and high accuracy of PWE/FE method are verified.

Tuning the electronic structure of SrTiO3/SrFeO3−x superlattices via composition and vacancy control

Directory of Open Access Journals (Sweden)

Robert F. Berger

2014-04-01

Full Text Available Using density functional theory-based calculations, we explore the effects of oxygen vacancies and epitaxial layering on the atomic, magnetic, and electronic structure of (SrTiO3n(SrFeO3−x1 superlattices. While structures without oxygen vacancies (x = 0 possess small or non-existent band gaps and ferromagnetic ordering in their iron layers, those with large vacancy concentrations (x = 0.5 have much larger gaps and antiferromagnetic ordering. Though the computed gaps depend numerically on the delicate energetic balance of vacancy ordering and on the value of Hubbard U eff used in the calculations, we demonstrate that changes in layering can tune the band gaps of these superlattices below that of SrTiO3 (3.2 eV by raising their valence band maxima. This suggests the possibility that these superlattices could absorb in the solar spectrum, and could serve as water-splitting photocatalysts.

Band structure and Fermi surface of UPd2Al3 studied by angle-resolved photoemission spectroscopy

International Nuclear Information System (INIS)

Fujimori, Shin-ichi; Saitoh, Yuji; Okane, Tetsuo; Yamagami, Hiroshi; Fujimori, Atsushi; Haga, Yoshinori; Yamamoto, Etsuji; Onuki, Yoshichika

2007-01-01

We have observed the band structure and Fermi surfaces of the heavy Fermion superconductor UPd 2 Al 3 by angle-resolved photoemission experiments in the soft X-ray region. We observed renormalized quasi-particle bands in the vicinity of the Fermi level and strongly dispersive bands on the higher binding energy side. Our observation suggests that the structure previously assigned to contributions from localized states in the U 5f spectrum has strong energy dispersions

Functional renormalization for antiferromagnetism and superconductivity in the Hubbard model

International Nuclear Information System (INIS)

Friederich, Simon

2010-01-01

Despite its apparent simplicity, the two-dimensional Hubbard model for locally interacting fermions on a square lattice is widely considered as a promising approach for the understanding of Cooper pair formation in the quasi two-dimensional high-T c cuprate materials. In the present work this model is investigated by means of the functional renormalization group, based on an exact flow equation for the effective average action. In addition to the fermionic degrees of freedom of the Hubbard Hamiltonian, bosonic fields are introduced which correspond to the different possible collective orders of the system, for example magnetism and superconductivity. The interactions between bosons and fermions are determined by means of the method of ''rebosonization'' (or ''flowing bosonization''), which can be described as a continuous, scale-dependent Hubbard-Stratonovich transformation. This method allows an efficient parameterization of the momentum-dependent effective two-particle interaction between fermions (four-point vertex), and it makes it possible to follow the flow of the running couplings into the regimes exhibiting spontaneous symmetry breaking, where bosonic fluctuations determine the types of order which are present on large length scales. Numerical results for the phase diagram are presented, which include the mutual influence of different, competing types of order. (orig.)

Functional renormalization for antiferromagnetism and superconductivity in the Hubbard model

Energy Technology Data Exchange (ETDEWEB)

Friederich, Simon

2010-12-08

Despite its apparent simplicity, the two-dimensional Hubbard model for locally interacting fermions on a square lattice is widely considered as a promising approach for the understanding of Cooper pair formation in the quasi two-dimensional high-T{sub c} cuprate materials. In the present work this model is investigated by means of the functional renormalization group, based on an exact flow equation for the effective average action. In addition to the fermionic degrees of freedom of the Hubbard Hamiltonian, bosonic fields are introduced which correspond to the different possible collective orders of the system, for example magnetism and superconductivity. The interactions between bosons and fermions are determined by means of the method of ''rebosonization'' (or ''flowing bosonization''), which can be described as a continuous, scale-dependent Hubbard-Stratonovich transformation. This method allows an efficient parameterization of the momentum-dependent effective two-particle interaction between fermions (four-point vertex), and it makes it possible to follow the flow of the running couplings into the regimes exhibiting spontaneous symmetry breaking, where bosonic fluctuations determine the types of order which are present on large length scales. Numerical results for the phase diagram are presented, which include the mutual influence of different, competing types of order. (orig.)

Complete flexural vibration band gaps in membrane-like lattice structures

International Nuclear Information System (INIS)

Yu Dianlong; Liu Yaozong; Qiu Jing; Wang Gang; Zhao Honggang

2006-01-01

The propagation of flexural vibration in the periodical membrane-like lattice structure is studied. The band structure calculated with the plane wave expansion method indicates the existence of complete gaps. The frequency response function of a finite periodic structure is simulated with finite element method. Frequency ranges with vibration attenuation are in good agreement with the gaps found in the band structure. Much larger attenuations are found in the complete gaps comparing to those directional ones. The existence of complete flexural vibration gaps in such a lattice structure provides a new idea for vibration control of thin plates

Structural instability and ground state of the U_2Mo compound

International Nuclear Information System (INIS)

Losada, E.L.; Garcés, J.E.

2015-01-01

This work reports on the structural instability at T = 0 °K of the U_2Mo compound in the C11_b structure under the distortion related to the C_6_6 elastic constant. The electronic properties of U_2Mo such as density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11_b structure can be interpreted as formed by parallel linear chains along the z-directions each one composed of successive U–Mo–U blocks. Hybridization due to electronic interactions inside the U–Mo–U blocks is slightly modified under the D_6 distortion. The change in distance between chains modifies the U–U interaction and produces a split of f-states. The distorted structure is stabilized by a decrease in energy of the hybridized states, mainly between d-Mo and f-U states, together with the f-band split. Consequently, an induced Peierls distortion is produced in U_2Mo due to the D_6 distortion. It is important to note that the results of this work indicate that the structure of the ground state of the U_2Mo compound is not the assumed C11_b structure. It is suggested for the ground state a structure with hexagonal symmetry (P6 #168), ∼0.1 mRy below the energy of the recently proposed Pmmn structure. - Highlights: • Structural instability of the C11b compound due to the D6 deformation. • Induced Peierls distortion due to the D6 deformation. • Distorted structure is stabilized by hybridization and split of f-Uranium state. • P6 (#168) suggested ground state for the U_2Mo compound.

Hubbard interaction in the arbitrary Chern number insulator: A mean-field study

Energy Technology Data Exchange (ETDEWEB)

Wang, Yi-Xiang, E-mail: wangyixiang@jiangnan.edu.cn [School of Science, Jiangnan University, Wuxi 214122 (China); Cao, Jie [College of Science, Hohai University, Nanjing 210098 (China)

2017-05-10

The low-dimensional electron gas owing topological property has attracted many interests recently. In this work, we study the influence of the electron-electron interaction on the arbitrary Chern number insulator. Using the mean-field method, we approximately solve the Hubbard model in the half-filling case and obtain the phase diagrams in different parametric spaces. We further verify the results by calculating the entanglement spectrum, which contains C chiral modes and corresponds to a real space partitioning. - Highlights: • In this work, we made a mean-field study of the Hubbard interaction in the arbitrary Chern number insulator. • We point out that how the Zeeman splitting, the local magnetization and the Hubbard interaction are intimately related. • The mean-field phase diagrams are obtained in different parametric spaces. • The Chern number phase is demonstrated by calculating the entanglement spectrum.

Magnetic and superconducting competition within the Hubbard dimer. Exact solution

International Nuclear Information System (INIS)

Matlak, M.; Slomska, T.; Grabiec, B.

2005-01-01

We express the Hubbard dimer Hamiltonian H d =Σ 16 α=1 E α vertical stroke E α right angle left angle E α vertical stroke in the second quantization with the use of the Hubbard and spin operators. We consider the case of positive and negative U. We decompose the resulting Hamiltonian into several parts collecting all the terms belonging to the same energy level. Such a decomposition visualizes explicitly all intrinsic interactions competing together and deeply hidden in the original form of the dimer Hamiltonian. Among them are competitive ferromagnetic and antiferromagnetic interactions. There are also hopping terms present which describe Cooper pairs hopping between sites 1 and 2 with positive and negative coupling constants (similar as in Kulik-Pedan, Penson-Kolb models). We show that the competition between intrinsic interactions strongly depends on the model parameters and the averaged occupation number of electrons n element of [0, 4] resulting in different regimes of the model (as e.g. t-J model regime, etc.). (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Effect of temperature and magnetic field on disorder in semiconductor structures

Energy Technology Data Exchange (ETDEWEB)

Agrinskaya, N. V., E-mail: nina.agrins@mail.ioffe.ru; Kozub, V. I. [Russian Academy of Sciences, Ioffe Physical–Technical Institute (Russian Federation)

2017-02-15

We present the results of consistent theoretical analysis of various factors that may lead to influence of temperature and external magnetic field on disorder in semiconductor structures. Main attention is paid to quantum well (QW) structures in which only QWs or both QW and barriers are doped (the doping level is assumed to be close to the value corresponding to the metal–insulator transition). The above factors include (i) ionization of localized states to the region of delocalized states above the mobility edge, which is presumed to exist in the impurity band; (ii) the coexistence in the upper and lower Hubbard bands (upon doping of QWs as well as barriers); in this case, in particular, the external magnetic field determines the relative contribution of the upper Hubbard band due to spin correlations at doubly filled sites; and (iii) the contribution of the exchange interaction at pairs of sites, in which the external magnetic field can affect the relation between ferromagnetic and antiferromagnetic configurations. All these factors, which affect the structure and degree of disorder, lead to specific features in the temperature dependence of resistivity and determine specific features of the magnetoresistance. Our conclusions are compared with available experimental data.

Symmetry-breaking solutions of the Hubbard model

International Nuclear Information System (INIS)

Kuzemsky, A.L.; )

1998-10-01

The problem of finding the ferromagnetic and antiferromagnetic ''broken symmetry'' solutions of the correlated lattice fermion models beyond the mean-field approximation has been investigated. The calculation of the quasiparticle excitation spectrum with damping for the single- and multi-orbital Hubbard model has been performed in the framework of the equation-of-motion method for two-time temperature Green's Functions within a non-perturbative approach. A unified scheme for the construction of Generalised Mean Fields (elastic scattering corrections) and self-energy (inelastic scattering) in terms of Dyson equation has been generalised in order to include the presence of the ''source fields''. The damping of quasiparticles, which reflects the interaction of the single-particle and collective degrees of freedom has been calculated. The ''broken symmetry'' dynamical solutions of the Hubbard model, which correspond to various types of itinerant antiferromagnetism have been discussed. This approach complements previous studies and clarifies the nature of the concepts of itinerant antiferromagnetism and ''spin-aligning field'' of correlated lattice fermions. (author)

First-principles study of crystal and electronic structure of rare-earth cobaltites

Energy Technology Data Exchange (ETDEWEB)

Topsakal, M.; Leighton, C.; Wentzcovitch, R. M. [Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 (United States)

2016-06-28

Using density functional theory plus self-consistent Hubbard U (DFT + U{sub sc}) calculations, we have investigated the structural and electronic properties of the rare-earth cobaltites RCoO{sub 3} (R = Pr – Lu). Our calculations show the evolution of crystal and electronic structure of the insulating low-spin RCoO{sub 3} with increasing rare-earth atomic number (decreasing ionic radius), including the invariance of the Co-O bond distance (d{sub Co–O}), the decrease of the Co-O-Co bond angle (Θ), and the increase of the crystal field splitting (Δ{sub CF}) and band gap energy (E{sub g}). Agreement with experiment for the latter improves considerably with the use of DFT + U{sub sc} and all trends are in good agreement with the experimental data. These trends enable a direct test of prior rationalizations of the trend in spin-gap associated with the spin crossover in this series, which is found to expose significant issues with simple band based arguments. We also examine the effect of placing the rare-earth f-electrons in the core region of the pseudopotential. The effect on lattice parameters and band structure is found to be small, but distinct for the special case of PrCoO{sub 3} where some f-states populate the middle of the gap, consistent with the recent reports of unique behavior in Pr-containing cobaltites. Overall, this study establishes a foundation for future predictive studies of thermally induced spin excitations in rare-earth cobaltites and similar systems.

Physical properties of the half-filled Hubbard model in infinite dimensions

International Nuclear Information System (INIS)

Georges, A.; Krauth, W.

1993-01-01

A detailed quantitative study of the physical properties of the infinite-dimensional Hubbard model at half filling is presented. The method makes use of an exact mapping onto a single-impurity model supplemented by a self-consistency condition. This coupled problem is solved numerically. Results for thermodynamic quantities (specific heat, entropy, . . .), one-particle spectral properties, and magnetic properties (response to a uniform magnetic field) are presented and discussed. The nature of the Mott-Hubbard metal-insulator transition found in this model is investigated. A numerical solution of the mean-field equations inside the antiferromagnetic phase is also reported

Self-consistent DFT +U method for real-space time-dependent density functional theory calculations

Science.gov (United States)

Tancogne-Dejean, Nicolas; Oliveira, Micael J. T.; Rubio, Angel

2017-12-01

We implemented various DFT+U schemes, including the Agapito, Curtarolo, and Buongiorno Nardelli functional (ACBN0) self-consistent density-functional version of the DFT +U method [Phys. Rev. X 5, 011006 (2015), 10.1103/PhysRevX.5.011006] within the massively parallel real-space time-dependent density functional theory (TDDFT) code octopus. We further extended the method to the case of the calculation of response functions with real-time TDDFT+U and to the description of noncollinear spin systems. The implementation is tested by investigating the ground-state and optical properties of various transition-metal oxides, bulk topological insulators, and molecules. Our results are found to be in good agreement with previously published results for both the electronic band structure and structural properties. The self-consistent calculated values of U and J are also in good agreement with the values commonly used in the literature. We found that the time-dependent extension of the self-consistent DFT+U method yields improved optical properties when compared to the empirical TDDFT+U scheme. This work thus opens a different theoretical framework to address the nonequilibrium properties of correlated systems.

BAND STRUCTURE OF NON-STEIOCHIOMETRIC LARGE-SIZED NANOCRYSTALLITES

Directory of Open Access Journals (Sweden)

I.V.Kityk

2004-01-01

Full Text Available A band structure of large-sized (from 20 to 35nm non-steichiometric nanocrystallites (NC of the Si2-xCx (1.04 < x < 1.10 has been investigated using different band energy approaches and a modified Car-Parinello molecular dynamics structure optimization of the NC interfaces. The non-steichiometric excess of carbon favors the appearance of a thin prevailingly carbon-contained layer (with thickness of about 1 nm covering the crystallites. As a consequence, one can observe a substantial structure reconstruction of boundary SiC crystalline layers. The numerical modeling has shown that these NC can be considered as SiC reconstructed crystalline films with thickness of about 2 nm covering the SiC crystallites. The observed data are considered within the different one-electron band structure methods. It was shown that the nano-sized carbon sheet plays a key role in a modified band structure. Independent manifestation of the important role played by the reconstructed confined layers is due to the experimentally discovered excitonic-like resonances. Low-temperature absorption measurements confirm the existence of sharp-like absorption resonances originating from the reconstructed layers.

Band alignment and charge transfer predictions of ZnO/ZnX (X = S, Se or Te) interfaces applied to solar cells: a PBE+U theoretical study.

Science.gov (United States)

Flores, Efracio Mamani; Gouvea, Rogério Almeida; Piotrowski, Maurício Jeomar; Moreira, Mário Lucio

2018-02-14

The engineering of semiconductor materials for the development of solar cells is of great importance today. Two topics are considered to be of critical importance for the efficiency of Grätzel-type solar cells, the efficiency of charge separation and the efficiency of charge carrier transfer. Thus, one research focus is the combination of semiconductor materials with the aim of reducing charge recombination, which occurs by spatial charge separation. From an experimental point of view, the combining of materials can be achieved by decorating a core with a shell of another material resulting in a core-shell system, which allows control of the desired photoelectronic properties. In this context, a computational simulation is mandatory for the atomistic understanding of possible semiconductor combinations and for the prediction of their properties. Considering the construction of ZnO/ZnX (X = S, Se or Te) interfaces, we seek to investigate the electronic influence of the shell (ZnX) on the core (ZnO) and, consequently, find out which of the interfaces would present the appropriate properties for (Grätzel-type) solar cell applications. To perform this study, we have employed density functional theory (DFT) calculations, considering the Perdew-Burke-Ernzerhof (PBE) functional. However, it is well-known that plain DFT fails to describe strong electronic correlated materials where, in general, an underestimation of the band gap is obtained. Thus, to obtain the correct description of the electronic properties, a Hubbard correction was employed, i.e. PBE+U calculations. The PBE+U methodology provided the correct electronic structure properties for bulk ZnO in good agreement with experimental values (99.4%). The ZnO/ZnX interfaces were built and were composed of six ZnO layers and two ZnX layers, which represents the decoration process. The core-shell band gap was 2.2 eV for ZnO/ZnS, ∼1.71 eV for ZnO/ZnSe and ∼0.95 eV for ZnO/ZnTe, which also exhibited a type-II band

Self-consistent field variational cellular method as applied to the band structure calculation of sodium

International Nuclear Information System (INIS)

Lino, A.T.; Takahashi, E.K.; Leite, J.R.; Ferraz, A.C.

1988-01-01

The band structure of metallic sodium is calculated, using for the first time the self-consistent field variational cellular method. In order to implement the self-consistency in the variational cellular theory, the crystal electronic charge density was calculated within the muffin-tin approximation. The comparison between our results and those derived from other calculations leads to the conclusion that the proposed self-consistent version of the variational cellular method is fast and accurate. (author) [pt

Absence of ballistic charge transport in the half-filled 1D Hubbard model

Science.gov (United States)

Carmelo, J. M. P.; Nemati, S.; Prosen, T.

2018-05-01

Whether in the thermodynamic limit of lattice length L → ∞, hole concentration mηz = - 2 Sηz/L = 1 -ne → 0, nonzero temperature T > 0, and U / t > 0 the charge stiffness of the 1D Hubbard model with first neighbor transfer integral t and on-site repulsion U is finite or vanishes and thus whether there is or there is no ballistic charge transport, respectively, remains an unsolved and controversial issue, as different approaches yield contradictory results. (Here Sηz = - (L -Ne) / 2 is the η-spin projection and ne =Ne / L the electronic density.) In this paper we provide an upper bound on the charge stiffness and show that (similarly as at zero temperature), for T > 0 and U / t > 0 it vanishes for mηz → 0 within the canonical ensemble in the thermodynamic limit L → ∞. Moreover, we show that at high temperature T → ∞ the charge stiffness vanishes as well within the grand-canonical ensemble for L → ∞ and chemical potential μ →μu where (μ -μu) ≥ 0 and 2μu is the Mott-Hubbard gap. The lack of charge ballistic transport indicates that charge transport at finite temperatures is dominated by a diffusive contribution. Our scheme uses a suitable exact representation of the electrons in terms of rotated electrons for which the numbers of singly occupied and doubly occupied lattice sites are good quantum numbers for U / t > 0. In contrast to often less controllable numerical studies, the use of such a representation reveals the carriers that couple to the charge probes and provides useful physical information on the microscopic processes behind the exotic charge transport properties of the 1D electronic correlated system under study.

Model construction and superconductivity analysis of organic conductors β-(BDA-TTP)2MF6 (M = P, As, Sb and Ta) based on first-principles band calculation

Science.gov (United States)

Aizawa, H.; Kuroki, K.; Yasuzuka, S.; Yamada, J.

2012-11-01

We perform a first-principles band calculation for a group of quasi-two-dimensional organic conductors β-(BDA-TTP)2MF6 (M = P, As, Sb and Ta). The ab-initio calculation shows that the density of states is correlated with the bandwidth of the singly occupied (highest) molecular orbital, while it is not necessarily correlated with the unit-cell volume. The direction of the major axis of the cross section of the Fermi surface lies in the Γ-B-direction, which differs from that obtained by the extended Hückel calculation. Then, we construct a tight-binding model which accurately reproduces the ab-initio band structure. The obtained transfer energies give a smaller dimerization than in the extended Hückel band. As to the difference in the anisotropy of the Fermi surface, the transfer energies along the inter-stacking direction are smaller than those obtained in the extended Hückel calculation. Assuming spin-fluctuation-mediated superconductivity, we apply random phase approximation to a two-band Hubbard model. This two-band Hubbard model is composed of the tight-binding model derived from the first-principles band structure and an on-site (intra-molecule) repulsive interaction taken as a variable parameter. The obtained superconducting gap changes sign four times along the Fermi surface like in a d-wave gap, and the nodal direction is different from that obtained in the extended Hückel model. Anion dependence of Tc is qualitatively consistent with the experimental observation.

Model construction and superconductivity analysis of organic conductors β-(BDA-TTP)2MF6 (M = P, As, Sb and Ta) based on first-principles band calculation

International Nuclear Information System (INIS)

Aizawa, H; Kuroki, K; Yasuzuka, S; Yamada, J

2012-01-01

We perform a first-principles band calculation for a group of quasi-two-dimensional organic conductors β-(BDA-TTP) 2 MF 6 (M = P, As, Sb and Ta). The ab-initio calculation shows that the density of states is correlated with the bandwidth of the singly occupied (highest) molecular orbital, while it is not necessarily correlated with the unit-cell volume. The direction of the major axis of the cross section of the Fermi surface lies in the Γ–B-direction, which differs from that obtained by the extended Hückel calculation. Then, we construct a tight-binding model which accurately reproduces the ab-initio band structure. The obtained transfer energies give a smaller dimerization than in the extended Hückel band. As to the difference in the anisotropy of the Fermi surface, the transfer energies along the inter-stacking direction are smaller than those obtained in the extended Hückel calculation. Assuming spin-fluctuation-mediated superconductivity, we apply random phase approximation to a two-band Hubbard model. This two-band Hubbard model is composed of the tight-binding model derived from the first-principles band structure and an on-site (intra-molecule) repulsive interaction taken as a variable parameter. The obtained superconducting gap changes sign four times along the Fermi surface like in a d-wave gap, and the nodal direction is different from that obtained in the extended Hückel model. Anion dependence of T c is qualitatively consistent with the experimental observation. (paper)

Phase diagram and topological phases in the triangular lattice Kitaev-Hubbard model

Science.gov (United States)

Li, Kai; Yu, Shun-Li; Gu, Zhao-Long; Li, Jian-Xin

2016-09-01

We study the half-filled Hubbard model on a triangular lattice with spin-dependent Kitaev-like hopping. Using the variational cluster approach, we identify five phases: a metallic phase, a non-coplanar chiral magnetic order, a 120° magnetic order, a nonmagnetic insulator (NMI), and an interacting Chern insulator (CI) with a nonzero Chern number. The transition from CI to NMI is characterized by the change of the charge gap from an indirect band gap to a direct Mott gap. Based on the slave-rotor mean-field theory, the NMI phase is further suggested to be a gapless Mott insulator with a spinon Fermi surface or a fractionalized CI with nontrivial spinon topology, depending on the strength of the Kitaev-like hopping. Our work highlights the rising field in which interesting phases emerge from the interplay between band topology and Mott physics.

Structural instability and ground state of the U{sub 2}Mo compound

Energy Technology Data Exchange (ETDEWEB)

Losada, E.L., E-mail: losada@cab.cnea.gov.ar [SIM" 3, Centro Atómico Bariloche, Comisión Nacional de Energía Atómica (Argentina); Garcés, J.E. [Gerencia de Investigación y Aplicaciones Nucleares, Comisión Nacional de Energía Atómica (Argentina)

2015-11-15

This work reports on the structural instability at T = 0 °K of the U{sub 2}Mo compound in the C11{sub b} structure under the distortion related to the C{sub 66} elastic constant. The electronic properties of U{sub 2}Mo such as density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11{sub b} structure can be interpreted as formed by parallel linear chains along the z-directions each one composed of successive U–Mo–U blocks. Hybridization due to electronic interactions inside the U–Mo–U blocks is slightly modified under the D{sub 6} distortion. The change in distance between chains modifies the U–U interaction and produces a split of f-states. The distorted structure is stabilized by a decrease in energy of the hybridized states, mainly between d-Mo and f-U states, together with the f-band split. Consequently, an induced Peierls distortion is produced in U{sub 2}Mo due to the D{sub 6} distortion. It is important to note that the results of this work indicate that the structure of the ground state of the U{sub 2}Mo compound is not the assumed C11{sub b} structure. It is suggested for the ground state a structure with hexagonal symmetry (P6 #168), ∼0.1 mRy below the energy of the recently proposed Pmmn structure. - Highlights: • Structural instability of the C11b compound due to the D6 deformation. • Induced Peierls distortion due to the D6 deformation. • Distorted structure is stabilized by hybridization and split of f-Uranium state. • P6 (#168) suggested ground state for the U{sub 2}Mo compound.

Luttinger and Hubbard sum rules: are they compatible?

International Nuclear Information System (INIS)

Matho, K.

1992-01-01

A so-called Hubbard sum rule determines the weight of a satellite in fermionic single-particle excitations with strong local repulsion (U→∞). Together with the Luttinger sum rule, this imposes two different energy scales on the remaining finite excitations. In the Hubbard chain, this has been identified microscopically as being due to a separation of spin and charge. (orig.)

Quad-Band U-Slot Antenna for Mobile Applications

Directory of Open Access Journals (Sweden)

R. L. Ruiz

2006-06-01

Full Text Available In this paper, two different planar quad-band antennas are designed, modeled, fabricated and measured. Subsequently, the antennas are redesigned using an electromagnetic band gap substrate (EBG. Those new planar antennas operate in four frequency bands: 900 MHz, 1 800 MHz (both GSM, 1 900 MHz (USA and 2 400 to 2 500 MHz (Bluetooth The antenna has four narrow U-shaped slots etched to the patch. Using software, CST Microwave Studio [1], Zeland IE3D [2], and FEMLAB [3], simulations have been carried out to investigate the antenna's performance and characteristics. The antennas designed have been also built and measured to compare the real results with those obtained from the simulations.

Enhancement of phononic band gaps in ternary/binary structure

International Nuclear Information System (INIS)

Aly, Arafa H.; Mehaney, Ahmed

2012-01-01

Based on the transfer matrix method (TMM) and Bloch theory, the interaction of elastic waves (normal incidence) with 1D phononic crystal had been studied. The transfer matrix method was obtained for both longitudinal and transverse waves by applying the continuity conditions between the consecutive unit cells. Dispersion relations are calculated and plotted for both binary and ternary structures. Also we have investigated the corresponding effects on the band gaps values for the two types of phononic crystals. Furthermore, it can be observed that the complete band gaps are located in the common frequency stop-band regions. Numerical simulations are performed to investigate the effect of different thickness ratios inside each unit cell on the band gap values, as well as unit cells thickness on the central band gap frequency. These phononic band gap materials can be used as a filter for elastic waves at different frequencies values.

Off-site interaction effect in the Extended Hubbard Model with the SCRPA method

International Nuclear Information System (INIS)

Harir, S; Bennai, M; Boughaleb, Y

2007-01-01

The self consistent random phase approximation (SCRPA) and a direct analytical (DA) method are proposed to solve the Extended Hubbard Model (EHM) in one dimension (1D). We have considered an EHM including on-site and off-site interactions for closed chains in 1D with periodic boundary conditions. The comparison of the SCRPA results with the ones obtained by a DA approach shows that the SCRPA treats the problem of these closed chains in a rigorous manner. The analysis of the nearest-neighbour repulsion effect on the dynamics of our closed chains shows that this repulsive interaction between the electrons of the neighbouring atoms induces supplementary conductivity, since, the SCRPA energygap vanishes when these closed chains are governed by a strong repulsive on-site interaction and intermediate nearest-neighbour repulsion

One-dimensional extended Bose-Hubbard model with a confining potential: a DMRG analysis

Energy Technology Data Exchange (ETDEWEB)

Urba, Laura; Lundh, Emil; Rosengren, Anders [Condensed Matter Theory, Department of Theoretical Physics, KTH, AlbaNova University Center, SE-106 91 Stockholm (Sweden)

2006-12-28

The extended Bose-Hubbard model in a quadratic trap potential is studied using a finite-size density-matrix renormalization group method (DMRG). We compute the boson density profiles, the local compressibility and the hopping correlation functions. We observe the phase separation induced by the trap in all the quantities studied and conclude that the local density approximation is valid in the extended Bose-Hubbard model. From the plateaus obtained in the local compressibility it was possible to obtain the phase diagram of the homogeneous system which is in agreement with previous results.

Damping at positive frequencies in the limit J⊥-->0 in the strongly correlated Hubbard model

Science.gov (United States)

Mohan, Minette M.

1992-08-01

I show damping in the two-dimensional strongly correlated Hubbard model within the retraceable-path approximation, using an expansion around dominant poles for the self-energy. The damping half-width ~J2/3z occurs only at positive frequencies ω>5/2Jz, the excitation energy of a pure ``string'' state of length one, where Jz is the Ising part of the superexchange interaction, and occurs even in the absence of spin-flip terms ~J⊥ in contrast to other theoretical treatments. The dispersion relation for both damped and undamped peaks near the upper band edge is found and is shown to have lost the simple J2/3z dependence characteristic of the peaks near the lower band edge. The position of the first three peaks near the upper band edge agrees well with numerical simulations on the t-J model. The weight of the undamped peaks near the upper band edge is ~J4/3z, contrasting with Jz for the weight near the lower band edge.

Temperature dependence of the electronic structure of La2CuO4 in the multielectron LDA+GTB approach

International Nuclear Information System (INIS)

Makarov, I. A.; Ovchinnikov, S. G.

2015-01-01

The band structure of La 2 CuO 4 in antiferromagnetic and paramagnetic phases is calculated at finite temperatures by the multielectron LDA+GTB method. The temperature dependence of the band spectrum and the spectral weight of Hubbard fermions is caused by a change in the occupation numbers of local multielectron spin-split terms in the antiferromagnetic phase. A decrease in the magnetization of the sublattice with temperature gives rise to new bands near the bottom of the conduction band and the top of the valence band. It is shown that the band gap decreases with increasing temperature, but La 2 CuO 4 remains an insulator in the paramagnetic phase as well. These results are consistent with measurements of the red shift of the absorption edge in La 2 CuO 4 with increasing temperature

Ground state structure of U2Mo: static and lattice dynamics study

International Nuclear Information System (INIS)

Mukherjee, D.; Sahoo, B.D.; Joshi, K.D.; Kaushik, T.C.

2016-01-01

According to experimental reports, the ground state stable structure of U 2 Mo is tetragonal. However, various theoretical studies performed in past do not get tetragonal phase as the stable structure at ambient conditions. Therefore, the ground state structure of U 2 Mo is still unresolved. In an attempt to understand the ground state properties of this system, we have carried out first principle electronic band structure calculations. The structural stability analysis carried out using evolutionary structure search algorithm in conjunction with ab-inito method shows that a hexagonal structure (space group P6/mmm) is the lowest enthalpy structure at ambient condition and remains stable upto 200 GPa. The elastic and lattice dynamical stability further supports the stability of this phase at ambient condition. Further, using the 0 K calculations in conjunction with finite temperature corrections, we have derived the isotherm and shock adiabat (Hugoniot) of this material. Various equilibrium properties such as ambient pressure volume, bulk modulus, pressure derivative of bulk modulus etc. are derived from equation of state. (author)

Gutzwiller variational wave function for a two-orbital Hubbard model on a square lattice

Energy Technology Data Exchange (ETDEWEB)

Muenster, Kevin Torben zu

2015-07-01

freedom of the Gutzwiller correlator. Furthermore, we discussed the implications of this parameter gauge for a more general setup. The big advantage of our diagrammatic approach lies in the fact that it simplifies decisively in the limit of infinite spatial dimensions. We obtain the exact result for Gutzwiller expectation values of single-site and two-site operators without calculating a single, non-trivial diagram. Of course, the diagrams with internal vertices contribute in finite dimensions, and their importance for phase transitions and the Fermi surface has to be studied. In the chapter 3, we therefore investigated a two-band Hubbard model on a square lattice. We introduced the Hamiltonian for two degenerate p{sub x}-p{sub y} (or d{sub xy}-d{sub yz}) orbitals where we considered electron transfers between nearest neighbors and next-nearest neighbors. The orbital degeneracy reduces the number of different hopping parameters but transitions between the two orbitals are still permitted, i.e., the local orbital quantum number is not conserved in the lattice. For two degenerate orbitals, all local Coulomb interactions can be expressed in terms of the Hubbard interaction U and the Hund's-rule coupling J. The Hubbard interaction suppresses charge fluctuations in the lattice, and the Hund's rule coupling tends to maximize the local spin. We incorporated the symmetry constraints in the Gutzwiller variational states. As our first application, we studied the ferromagnetic phase transition as a function of the model parameters for various band fillings. In general, a large density of states and a strong Hund's-rule exchange favor ferromagnetism. In the Gutzwiller wave function, the ferromagnetic order is strongly suppressed so that much larger interaction strength are needed than predicted by the Hartree-Fock solution. Moreover, the regions in parameter space where non-saturated ferromagnetism occurs are much broader in Gutzwiller theory. As shown in earlier

Excitonic Order and Superconductivity in the Two-Orbital Hubbard Model: Variational Cluster Approach

Science.gov (United States)

Fujiuchi, Ryo; Sugimoto, Koudai; Ohta, Yukinori

2018-06-01

Using the variational cluster approach based on the self-energy functional theory, we study the possible occurrence of excitonic order and superconductivity in the two-orbital Hubbard model with intra- and inter-orbital Coulomb interactions. It is known that an antiferromagnetic Mott insulator state appears in the regime of strong intra-orbital interaction, a band insulator state appears in the regime of strong inter-orbital interaction, and an excitonic insulator state appears between them. In addition to these states, we find that the s±-wave superconducting state appears in the small-correlation regime, and the dx2 - y2-wave superconducting state appears on the boundary of the antiferromagnetic Mott insulator state. We calculate the single-particle spectral function of the model and compare the band gap formation due to the superconducting and excitonic orders.

Calculation of the band structure of GdCo2, GdRh2 e GdIr2 by the APW method

International Nuclear Information System (INIS)

Carvalho, J.A.B. de.

1974-03-01

The band structure of GdCo 2 , GdRh 2 , GdIr 2 has been calculated by the APW method. A histogram of the density of states is presented for each compound. The bands are transition-metal-like, with s-d hybridization near the Fermi level. The 5d character near the Fermi level increases as one goes from Co to Ir

Numerical methods for semiconductor heterostructures with band nonparabolicity

International Nuclear Information System (INIS)

Wang Weichung; Hwang Tsungmin; Lin Wenwei; Liu Jinnliang

2003-01-01

This article presents numerical methods for computing bound state energies and associated wave functions of three-dimensional semiconductor heterostructures with special interest in the numerical treatment of the effect of band nonparabolicity. A nonuniform finite difference method is presented to approximate a model of a cylindrical-shaped semiconductor quantum dot embedded in another semiconductor matrix. A matrix reduction method is then proposed to dramatically reduce huge eigenvalue systems to relatively very small subsystems. Moreover, the nonparabolic band structure results in a cubic type of nonlinear eigenvalue problems for which a cubic Jacobi-Davidson method with an explicit nonequivalence deflation method are proposed to compute all the desired eigenpairs. Numerical results are given to illustrate the spectrum of energy levels and the corresponding wave functions in rather detail

Band Structure and Quantum Confined Stark Effect in InN/GaN superlattices

DEFF Research Database (Denmark)

Gorczyca, I.; Suski, T.; Christensen, Niels Egede

2012-01-01

InN/GaN superlattices offer an important way of band gap engineering in the blue-green range of the spectrum. This approach represents a more controlled method than the band gap tuning in quantum well systems by application of InGaN alloys. The electronic structures of short-period wurtzite InN/G...... wells and barriers one may tune band gaps over a wide spectral range, which provides flexibility in band gap engineering.......InN/GaN superlattices offer an important way of band gap engineering in the blue-green range of the spectrum. This approach represents a more controlled method than the band gap tuning in quantum well systems by application of InGaN alloys. The electronic structures of short-period wurtzite In......N/GaN(0001) superlattices are investigated, and the variation of the band gap with the thicknesses of the well and the barrier is discussed. Superlattices of the form mInN/nGaN with n ≥ m are simulated using band structure calculations in the Local Density Approximation with a semiempirical correction...

Strongly correlated impurity band superconductivity in diamond: X-ray spectroscopic evidence

Directory of Open Access Journals (Sweden)

G. Baskaran

2006-01-01

Full Text Available In a recent X-ray absorption study in boron doped diamond, Nakamura et al. have seen a well isolated narrow boron impurity band in non-superconducting samples and an additional narrow band at the chemical potential in a superconducting sample. We interpret the beautiful spectra as evidence for upper Hubbard band of a Mott insulating impurity band and an additional metallic 'mid-gap band' of a conducting 'self-doped' Mott insulator. This supports the basic framework of a recent theory of the present author of strongly correlated impurity band superconductivity (impurity band resonating valence bond, IBRVB theory in a template of a wide-gap insulator, with no direct involvement of valence band states.

Hubbard-Stratonovich-like Transformations for Few-Body Inter-actions

Directory of Open Access Journals (Sweden)

Körber Christopher

2018-01-01

Full Text Available Through the development of many-body methodology and algorithms, it has become possible to describe quantum systems composed of a large number of particles with great accuracy. Essential to all these methods is the application of auxiliary fields via the Hubbard-Stratonovich transformation. This transformation effectively reduces two-body interactions to interactions of one particle with the auxiliary field, thereby improving the computational scaling of the respective algorithms. The relevance of collective phenomena and interactions grows with the number of particles. For many theories, e.g. Chiral Perturbation Theory, the inclusion of three-body forces has become essential in order to further increase the accuracy on the many-body level. In this proceeding, the an-alytical framework for establishing a Hubbard-Stratonovich-like transformation, which allows for the systematic and controlled inclusion of contact three-and more-body inter-actions, is presented.

Complex band structure and electronic transmission eigenchannels

DEFF Research Database (Denmark)

Jensen, Anders; Strange, Mikkel; Smidstrup, Soren

2017-01-01

and complex band structure, in this case individual eigenchannel transmissions and different complex bands. We present calculations of decay constants for the two most conductive states as determined by complex band structure and standard DFT Landauer transport calculations for one semi-conductor and two...

Band Gap Properties of Magnetoelectroelastic Grid Structures with Initial Stress

International Nuclear Information System (INIS)

Wang Yi-Ze; Li Feng-Ming

2012-01-01

The propagation of elastic waves in magnetoelectroelastic grid structures is studied. Band gap properties are presented and the effects of the magnetoelectroelastic coupling and initial stress are considered. Numerical calculations are performed using the plane-wave expansion method. The results show that the band gap width can be tuned by the initial stress. It is hoped that our results will be helpful for designing acoustic filters with magnetoelectroelastic materials and grid structures

Ab-initio electronic band structure calculations for beryllium chalcogenides

International Nuclear Information System (INIS)

Kalpana, G.; Pari, G.; Yousuf, Mohammad

1997-01-01

The first principle tight-binding linear muffin-tin orbital method within the local density approximation (LDA) has been used to calculate the ground state properties, structural phase transition and pressure dependence of band gap of BeS, BeSe and BeTe. We have calculated the energy-volume relations for these compounds in the B3 and B8 phases. The calculated lattice parameters, bulk modulus and the pressure-volume relation were found to be in good agreement with the recent experimental results. The calculated B3→B8 structural transition pressure for BeS, BeSe and BeTe agree well with the recent experimental results. Our calculations show that these compounds are indirect band gap (Γ-X) semiconductors at ambient conditions. The calculated band gap values are found to be underestimated by 20-30% which is due to the usage of LDA. After the structural transition to the B8 phase, BeS continues to be indirect band gap semiconductors and ultimately above 100 GPa it metallises, BeSe and BeTe are metallic at the B3→B8 structural transition. (author)

Quantum Monte Carlo methods and strongly correlated electrons on honeycomb structures

Energy Technology Data Exchange (ETDEWEB)

Lang, Thomas C.

2010-12-16

In this thesis we apply recently developed, as well as sophisticated quantum Monte Carlo methods to numerically investigate models of strongly correlated electron systems on honeycomb structures. The latter are of particular interest owing to their unique properties when simulating electrons on them, like the relativistic dispersion, strong quantum fluctuations and their resistance against instabilities. This work covers several projects including the advancement of the weak-coupling continuous time quantum Monte Carlo and its application to zero temperature and phonons, quantum phase transitions of valence bond solids in spin-1/2 Heisenberg systems using projector quantum Monte Carlo in the valence bond basis, and the magnetic field induced transition to a canted antiferromagnet of the Hubbard model on the honeycomb lattice. The emphasis lies on two projects investigating the phase diagram of the SU(2) and the SU(N)-symmetric Hubbard model on the hexagonal lattice. At sufficiently low temperatures, condensed-matter systems tend to develop order. An exception are quantum spin-liquids, where fluctuations prevent a transition to an ordered state down to the lowest temperatures. Previously elusive in experimentally relevant microscopic two-dimensional models, we show by means of large-scale quantum Monte Carlo simulations of the SU(2) Hubbard model on the honeycomb lattice, that a quantum spin-liquid emerges between the state described by massless Dirac fermions and an antiferromagnetically ordered Mott insulator. This unexpected quantum-disordered state is found to be a short-range resonating valence bond liquid, akin to the one proposed for high temperature superconductors. Inspired by the rich phase diagrams of SU(N) models we study the SU(N)-symmetric Hubbard Heisenberg quantum antiferromagnet on the honeycomb lattice to investigate the reliability of 1/N corrections to large-N results by means of numerically exact QMC simulations. We study the melting of phases

Summary and Analysis of the U.S. Government Bat Banding Program

Science.gov (United States)

Ellison, Laura E.

2008-01-01

This report summarizes the U.S. Government Bat Banding Program (BBP) from 1932 to 1972. More than 2 million bands were issued during the program, of which approximately 1.5 million bands were applied to 36 bat species by scientists in many locations in North America including the U.S., Canada, Mexico, and Central America. Throughout the BBP, banders noticed numerous and deleterious effects on bats, leading to a moratorium on bat banding by the U.S. Fish and Wildlife Service, and a resolution to cease banding by the American Society of Mammalogists in 1973. One of the main points of the memorandum written to justify the moratorium was to conduct a 'detailed evaluation of the files of the bat-banding program.' However, a critical and detailed evaluation of the BBP was never completed. In an effort to satisfy this need, I compiled a detailed history of the BBP by examining the files and conducting a literature review on bat banding activities during the program. I also provided a case study in managing data and applying current mark-recapture theory to estimate survival using the information from a series of bat bands issued to Clyde M. Senger during the BBP. The majority of bands applied by Senger were to Townsend's big-eared bat (Corynorhinus townsendii), a species of special concern for many states within its geographic range. I developed a database management system for the bat banding records and then analyzed and modeled survival of hibernating Townsend's big-eared bats at three main locations in Washington State using Cormack-Jolly-Seber (CJS) open models and the modeling capabilities of Program MARK. This analysis of a select dataset in the BBP files provided relatively precise estimates of survival for wintering Townsend's big-eared bats. However, this dataset is unique due to its well-maintained and complete state and because there were high recapture rates over the course of banding; it is doubtful that other unpublished datasets of the same quality exist

Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions.

Science.gov (United States)

Dixit, H; Lamoen, D; Partoens, B

2013-01-23

CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass.

A Linear Response DFT+U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides

DEFF Research Database (Denmark)

Xu, Zhongnan; Rossmeisl, Jan; Kitchin, John R.

2015-01-01

There are known errors in oxidation energies of transition metal oxides caused by an improper treatment of their d-electrons. The Hubbard U is the cornputationally cheapest addition one can use to capture correct reaction energies, but the specific Hubbard U oftentimes m-uSt.be empirically determ...

A Riemann-Hilbert formulation for the finite temperature Hubbard model

Energy Technology Data Exchange (ETDEWEB)

Cavaglià, Andrea [Dipartimento di Fisica and INFN, Università di Torino,Via P. Giuria 1, 10125 Torino (Italy); Cornagliotto, Martina [Dipartimento di Fisica and INFN, Università di Torino,Via P. Giuria 1, 10125 Torino (Italy); DESY Hamburg, Theory Group,Notkestrasse 85, D-22607 Hamburg (Germany); Mattelliano, Massimo; Tateo, Roberto [Dipartimento di Fisica and INFN, Università di Torino,Via P. Giuria 1, 10125 Torino (Italy)

2015-06-03

Inspired by recent results in the context of AdS/CFT integrability, we reconsider the Thermodynamic Bethe Ansatz equations describing the 1D fermionic Hubbard model at finite temperature. We prove that the infinite set of TBA equations are equivalent to a simple nonlinear Riemann-Hilbert problem for a finite number of unknown functions. The latter can be transformed into a set of three coupled nonlinear integral equations defined over a finite support, which can be easily solved numerically. We discuss the emergence of an exact Bethe Ansatz and the link between the TBA approach and the results by Jüttner, Klümper and Suzuki based on the Quantum Transfer Matrix method. We also comment on the analytic continuation mechanism leading to excited states and on the mirror equations describing the finite-size Hubbard model with twisted boundary conditions.

Fractional statistics and quantum scaling properties of the integrable Penson-Kolb-Hubbard chain

Science.gov (United States)

Vitoriano, Carlindo; Coutinho-Filho, M. D.

2010-09-01

We investigate the ground-state and low-temperature properties of the integrable version of the Penson-Kolb-Hubbard chain. The model obeys fractional statistical properties, which give rise to fractional elementary excitations and manifest differently in the four regions of the phase diagram U/t versus n , where U is the Coulomb coupling, t is the correlated hopping amplitude, and n is the particle density. In fact, we can find local pair formation, fractionalization of the average occupation number per orbital k , or U - and n -dependent average electric charge per orbital k . We also study the scaling behavior near the U -driven quantum phase transitions and characterize their universality classes. Finally, it is shown that in the regime of parameters where local pair formation is energetically more favorable, the ground state exhibits power-law superconductivity; we also stress that above half filling the pair-hopping term stabilizes local Cooper pairs in the repulsive- U regime for U

Effective electron-electron and electron-phonon interactions in the Hubbard-Holstein model

International Nuclear Information System (INIS)

Aprea, G.; Di Castro, C.; Grilli, M. . E-mail marco.grilli@roma1.infn.it; Lorenzana, J.

2006-01-01

We investigate the interplay between the electron-electron and the electron-phonon interaction in the Hubbard-Holstein model. We implement the flow-equation method to investigate within this model the effect of correlation on the electron-phonon effective coupling and, conversely, the effect of phonons in the effective electron-electron interaction. Using this technique we obtain analytical momentum-dependent expressions for the effective couplings and we study their behavior for different physical regimes. In agreement with other works on this subject, we find that the electron-electron attraction mediated by phonons in the presence of Hubbard repulsion is peaked at low transferred momenta. The role of the characteristic energies involved is also analyzed

Mid-frequency Band Dynamics of Large Space Structures

Science.gov (United States)

Coppolino, Robert N.; Adams, Douglas S.

2004-01-01

High and low intensity dynamic environments experienced by a spacecraft during launch and on-orbit operations, respectively, induce structural loads and motions, which are difficult to reliably predict. Structural dynamics in low- and mid-frequency bands are sensitive to component interface uncertainty and non-linearity as evidenced in laboratory testing and flight operations. Analytical tools for prediction of linear system response are not necessarily adequate for reliable prediction of mid-frequency band dynamics and analysis of measured laboratory and flight data. A new MATLAB toolbox, designed to address the key challenges of mid-frequency band dynamics, is introduced in this paper. Finite-element models of major subassemblies are defined following rational frequency-wavelength guidelines. For computational efficiency, these subassemblies are described as linear, component mode models. The complete structural system model is composed of component mode subassemblies and linear or non-linear joint descriptions. Computation and display of structural dynamic responses are accomplished employing well-established, stable numerical methods, modern signal processing procedures and descriptive graphical tools. Parametric sensitivity and Monte-Carlo based system identification tools are used to reconcile models with experimental data and investigate the effects of uncertainties. Models and dynamic responses are exported for employment in applications, such as detailed structural integrity and mechanical-optical-control performance analyses.

Energy band structure of Cr by the Slater-Koster interpolation scheme

International Nuclear Information System (INIS)

Seifu, D.; Mikusik, P.

1986-04-01

The matrix elements of the Hamiltonian between nine localized wave-functions in tight-binding formalism are derived. The symmetry adapted wave-functions and the secular equations are formed by the group theory method for high symmetry points in the Brillouin zone. A set of interaction integrals is chosen on physical ground and fitted via the Slater-Koster interpolation scheme to the abinito band structure of chromium calculated by the Green function method. Then the energy band structure of chromium is interpolated and extrapolated in the Brillouin zone. (author)

Phase transitions in the Hubbard Hamiltonian

International Nuclear Information System (INIS)

Chaves, C.M.; Lederer, P.; Gomes, A.A.

1977-05-01

Phase transition in the isotropic non-degenerate Hubbard Hamiltonian within the renormalization group techniques is studied, using the epsilon = 4 - d expansion to first order in epsilon. The functional obtained from the Hubbard Hamiltonian displays full rotation symmetry and describes two coupled fields: a vector spin field, with n components and a non-soft scalar charge field. This coupling is pure imaginary, which has interesting consequences on the critical properties of this coupled field system. The effect of simple constraints imposed on the charge field is considered. The relevance of the coupling between the fields in producing Fisher renormalization of the critical exponents is discussed. The possible singularities introduced in the charge-charge correlation function by the coupling are also discussed

Finite difference time domain calculation of three-dimensional phononic band structures using a postprocessing method based on the filter diagonalization

International Nuclear Information System (INIS)

Su Xiaoxing; Ma Tianxue; Wang Yuesheng

2011-01-01

If the band structure of a three-dimensional (3D) phononic crystal (PNC) is calculated by using the finite difference time domain (FDTD) method combined with the fast Fourier transform (FFT)-based postprocessing method, good results can only be ensured by a sufficiently large number of FDTD iterations. On a common computer platform, the total computation time will be very long. To overcome this difficulty, an excellent harmonic inversion algorithm called the filter diagonalization method (FDM) can be used in the postprocessing to reduce the number of FDTD iterations. However, the low efficiency of the FDM, which occurs when a relatively long time series is given, does not necessarily ensure an effective reduction of the total computation time. In this paper, a postprocessing method based on the FDM is proposed. The main procedure of the method is designed considering the aim to make the time spent on the method itself far less than the corresponding time spent on the FDTD iterations. To this end, the FDTD time series is preprocessed to be shortened significantly before the FDM frequency extraction. The preprocessing procedure is performed with the filter and decimation operations, which are widely used in narrow-band signal processing. Numerical results for a typical 3D solid PNC system show that the proposed postprocessing method can be used to effectively reduce the total computation time of the FDTD calculation of 3D phononic band structures.

Finite difference time domain calculation of three-dimensional phononic band structures using a postprocessing method based on the filter diagonalization

Energy Technology Data Exchange (ETDEWEB)

Su Xiaoxing [School of Electronic and Information Engineering, Beijing Jiaotong University, Beijing 100044 (China); Ma Tianxue; Wang Yuesheng, E-mail: xxsu@bjtu.edu.cn [Institute of Engineering Mechanics, Beijing Jiaotong University, Beijing 100044 (China)

2011-10-15

If the band structure of a three-dimensional (3D) phononic crystal (PNC) is calculated by using the finite difference time domain (FDTD) method combined with the fast Fourier transform (FFT)-based postprocessing method, good results can only be ensured by a sufficiently large number of FDTD iterations. On a common computer platform, the total computation time will be very long. To overcome this difficulty, an excellent harmonic inversion algorithm called the filter diagonalization method (FDM) can be used in the postprocessing to reduce the number of FDTD iterations. However, the low efficiency of the FDM, which occurs when a relatively long time series is given, does not necessarily ensure an effective reduction of the total computation time. In this paper, a postprocessing method based on the FDM is proposed. The main procedure of the method is designed considering the aim to make the time spent on the method itself far less than the corresponding time spent on the FDTD iterations. To this end, the FDTD time series is preprocessed to be shortened significantly before the FDM frequency extraction. The preprocessing procedure is performed with the filter and decimation operations, which are widely used in narrow-band signal processing. Numerical results for a typical 3D solid PNC system show that the proposed postprocessing method can be used to effectively reduce the total computation time of the FDTD calculation of 3D phononic band structures.

Nonperturbative Series Expansion of Green's Functions: The Anatomy of Resonant Inelastic X-Ray Scattering in the Doped Hubbard Model

Science.gov (United States)

Lu, Yi; Haverkort, Maurits W.

2017-12-01

We present a nonperturbative, divergence-free series expansion of Green's functions using effective operators. The method is especially suited for computing correlators of complex operators as a series of correlation functions of simpler forms. We apply the method to study low-energy excitations in resonant inelastic x-ray scattering (RIXS) in doped one- and two-dimensional single-band Hubbard models. The RIXS operator is expanded into polynomials of spin, density, and current operators weighted by fundamental x-ray spectral functions. These operators couple to different polarization channels resulting in simple selection rules. The incident photon energy dependent coefficients help to pinpoint main RIXS contributions from different degrees of freedom. We show in particular that, with parameters pertaining to cuprate superconductors, local spin excitation dominates the RIXS spectral weight over a wide doping range in the cross-polarization channel.

The use of Wannier function in the calculations of band structure of covalent crystals

International Nuclear Information System (INIS)

Lu Dong; Yang Guang

1985-10-01

A variational procedure has been used to build up Wannier functions to study the energy bands of diamond, silicon and α-tin. For the case of silicon the Wannier function, density of charge and band structure are calculated self-consistently and a simple method in a non-self-consistent way has been used to compute the band structure of diamond, silicon and α-tin. The method seems to be effective to describe the electronic properties of covalent crystals. (author)

Fermi-liquid to non-Fermi-liquid transition in a dynamical generalization of the CPA in a disordered Hubbard model

International Nuclear Information System (INIS)

Dasgupta, I.; Mookerjee, A.

1993-07-01

Based on the Augmented Space formalism proposed by one of us and a generalization of the alloy analogy, including the effect of the dynamics of the exchange bath, we show that a half-filled Hubbard model shows Fermi-liquid behaviour at low values of the interaction parameter U. This gives way to non-Fermi liquid behaviour at a critical U, where the system is still metallic. We also show that quenched disorder tends to lower this critical value of U. (author). 19 refs, 2 figs

Band structure of an electron in a kind of periodic potentials with singularities

Science.gov (United States)

Hai, Kuo; Yu, Ning; Jia, Jiangping

2018-06-01

Noninteracting electrons in some crystals may experience periodic potentials with singularities and the governing Schrödinger equation cannot be defined at the singular points. The band structure of a single electron in such a one-dimensional crystal has been calculated by using an equivalent integral form of the Schrödinger equation. Both the perturbed and exact solutions are constructed respectively for the cases of a general singular weak-periodic system and its an exactly solvable version, Kronig-Penney model. Any one of them leads to a special band structure of the energy-dependent parameter, which results in an effective correction to the previous energy-band structure and gives a new explanation for forming the band structure. The used method and obtained results could be a valuable aid in the study of energy bands in solid-state physics, and the new explanation may trigger investigation to different physical mechanism of electron band structures.

Ab initio study of double perovskites Ba_2DySbO_6

International Nuclear Information System (INIS)

Jha, Dhiraj Kumar; Mandal, Golak; Singh, B. K.; Ray, Chandan; Himanshu, A. K.; Kumar, Uday; Choudhary, B. K.

2016-01-01

First principle study of the electronic band structure of Ba2DySbO_6 synthesied by the solid state reaction technique have been performed within the framework of density function theory using WIEN2K. It has been shown in the absence of electron-electron interaction (U=0), BaDySO_6 behaves like a half-metal. Even in the presence of DFT+U, electron-electron interaction via the Hubbard term (from U = 0, 2.72e -7.02 eV), it still shows half metals.

Band structures and localization properties of aperiodic layered phononic crystals

Energy Technology Data Exchange (ETDEWEB)

Yan Zhizhong, E-mail: zzyan@bit.edu.cn [Department of Applied Mathematics, Beijing Institute of Technology, Beijing 100081 (China); Zhang Chuanzeng [Department of Civil Engineering, University of Siegen, D-57078 Siegen (Germany)

2012-03-15

The band structures and localization properties of in-plane elastic waves with coupling of longitudinal and transverse modes oblique propagating in aperiodic phononic crystals based on Thue-Morse and Rudin-Shapiro sequences are studied. Using transfer matrix method, the concept of the localization factor is introduced and the correctness is testified through the Rytov dispersion relation. For comparison, the perfect periodic structure and the quasi-periodic Fibonacci system are also considered. In addition, the influences of the random disorder, local resonance, translational and/or mirror symmetries on the band structures of the aperiodic phononic crystals are analyzed in this paper.

Recent numerical results on the two dimensional Hubbard model

Energy Technology Data Exchange (ETDEWEB)

Parola, A.; Sorella, S.; Baroni, S.; Car, R.; Parrinello, M.; Tosatti, E. (SISSA, Trieste (Italy))

1989-12-01

A new method for simulating strongly correlated fermionic systems, has been applied to the study of the ground state properties of the 2D Hubbard model at various fillings. Comparison has been made with exact diagonalizations in the 4 x 4 lattices where very good agreement has been verified in all the correlation functions which have been studied: charge, magnetization and momentum distribution. (orig.).

Recent numerical results on the two dimensional Hubbard model

International Nuclear Information System (INIS)

Parola, A.; Sorella, S.; Baroni, S.; Car, R.; Parrinello, M.; Tosatti, E.

1989-01-01

This paper reports a new method for simulating strongly correlated fermionic systems applied to the study of the ground state properties of the 2D Hubbard model at various fillings. Comparison has been made with exact diagonalizations in the 4 x 4 lattices where very good agreement has been verified in all the correlation functions which have been studied: charge, magnetization and momentum distribution

Band structures in fractal grading porous phononic crystals

Science.gov (United States)

Wang, Kai; Liu, Ying; Liang, Tianshu; Wang, Bin

2018-05-01

In this paper, a new grading porous structure is introduced based on a Sierpinski triangle routine, and wave propagation in this fractal grading porous phononic crystal is investigated. The influences of fractal hierarchy and porosity on the band structures in fractal graidng porous phononic crystals are clarified. Vibration modes of unit cell at absolute band gap edges are given to manifest formation mechanism of absolute band gaps. The results show that absolute band gaps are easy to form in fractal structures comparatively to the normal ones with the same porosity. Structures with higher fractal hierarchies benefit multiple wider absolute band gaps. This work provides useful guidance in design of fractal porous phononic crystals.

Photonic band structure calculations using nonlinear eigenvalue techniques

International Nuclear Information System (INIS)

Spence, Alastair; Poulton, Chris

2005-01-01

This paper considers the numerical computation of the photonic band structure of periodic materials such as photonic crystals. This calculation involves the solution of a Hermitian nonlinear eigenvalue problem. Numerical methods for nonlinear eigenvalue problems are usually based on Newton's method or are extensions of techniques for the standard eigenvalue problem. We present a new variation on existing methods which has its derivation in methods for bifurcation problems, where bordered matrices are used to compute critical points in singular systems. This new approach has several advantages over the current methods. First, in our numerical calculations the new variation is more robust than existing techniques, having a larger domain of convergence. Second, the linear systems remain Hermitian and are nonsingular as the method converges. Third, the approach provides an elegant and efficient way of both thinking about the problem and organising the computer solution so that only one linear system needs to be factorised at each stage in the solution process. Finally, first- and higher-order derivatives are calculated as a natural extension of the basic method, and this has advantages in the electromagnetic problem discussed here, where the band structure is plotted as a set of paths in the (ω,k) plane

True photonic band-gap mode-control in VCSEL structures

DEFF Research Database (Denmark)

Romstad, F.; Madsen, M.; Birkedal, Dan

2003-01-01

Photonic band-gap mode confinement in novel nano-structured large area VCSEL structures is confirmed by the amplified spontaneous emission spectrum. Both guide and anti-guide VCSEL structures are experimentally characterised to verify the photonic band-gap effect.......Photonic band-gap mode confinement in novel nano-structured large area VCSEL structures is confirmed by the amplified spontaneous emission spectrum. Both guide and anti-guide VCSEL structures are experimentally characterised to verify the photonic band-gap effect....

Band-gap and sub-band-gap photoelectrochemical processes at nanocrystalline CdS grown on ZnO by successive ionic layer adsorption and reaction method

International Nuclear Information System (INIS)

Malashchonak, M.V.; Streltsov, E.A.; Mazanik, A.V.; Kulak, A.I.; Poznyak, S.K.; Stroyuk, O.L.; Kuchmiy, S.Ya.; Gaiduk, P.I.

2015-01-01

Cadmium sulfide nanoparticle (NP) deposition by the successive ionic layer adsorption and reaction (SILAR) method on the surface of mesoporous ZnO micro-platelets with a large specific surface area (110 ± 10 m 2 g −1 ) results in the formation of ZnO/CdS heterostructures exhibiting a high incident photon-to-current conversion efficiency (Y) not only within the region of CdS fundamental absorption (Y max = 90%; 0.1 M Na 2 S + 0.1 M Na 2 SO 3 ), but also in the sub-band-gap (SBG) range (Y max = 25%). The onset potentials of SBG photoelectrochemical processes are more positive than the band-gap (BG) onset potential by up to 100 mV. A maximum incident photon-to-current conversion efficiency value for SBG processes is observed at larger amount of deposited CdS in comparison with the case of BG ones. The Urbach energy (E U ) of CdS NPs determined from the photocurrent spectra reaches a maximal value on an early deposition stage (E U = 93 mV at SILAR cycle number N = 5), then lowers somewhat (E U = 73 mV at N = 10) and remains steady in the range of N from 20 to 300 (E U = 67 ± 1 mV). High efficiency of the photoelectrochemical SBG processes are interpreted in terms of light scattering in the ZnO/CdS heterostructures. - Highlights: • ZnO/CdS films demonstrate high quantum efficiency (25%) for sub-band-gap transitions. • Onset photocurrent potentials for sub-band-gap processes differ than those for band-gap ones. • Sub-band-gap transitions are caused by band-tail states in CdS nanoparticles

Band-gap and sub-band-gap photoelectrochemical processes at nanocrystalline CdS grown on ZnO by successive ionic layer adsorption and reaction method

Energy Technology Data Exchange (ETDEWEB)

Malashchonak, M.V., E-mail: che.malasche@gmail.com [Belarusian State University, Nezalezhnastsi Av. 4, Minsk 220030 (Belarus); Streltsov, E.A., E-mail: streltea@bsu.by [Belarusian State University, Nezalezhnastsi Av. 4, Minsk 220030 (Belarus); Mazanik, A.V. [Belarusian State University, Nezalezhnastsi Av. 4, Minsk 220030 (Belarus); Kulak, A.I., E-mail: kulak@igic.bas-net.by [Institute of General and Inorganic Chemistry, National Academy of Sciences of Belarus, Surganova str., 9/1, Minsk 220072 (Belarus); Poznyak, S.K. [Belarusian State University, Nezalezhnastsi Av. 4, Minsk 220030 (Belarus); Stroyuk, O.L., E-mail: stroyuk@inphyschem-nas.kiev.ua [L.V. Pysarzhevsky Institute of Physical Chemistry of National Academy of Sciences of Ukraine, 31 prosp. Nauky, 03028 Kyiv (Ukraine); Kuchmiy, S.Ya. [L.V. Pysarzhevsky Institute of Physical Chemistry of National Academy of Sciences of Ukraine, 31 prosp. Nauky, 03028 Kyiv (Ukraine); Gaiduk, P.I. [Belarusian State University, Nezalezhnastsi Av. 4, Minsk 220030 (Belarus)

2015-08-31

Cadmium sulfide nanoparticle (NP) deposition by the successive ionic layer adsorption and reaction (SILAR) method on the surface of mesoporous ZnO micro-platelets with a large specific surface area (110 ± 10 m{sup 2}g{sup −1}) results in the formation of ZnO/CdS heterostructures exhibiting a high incident photon-to-current conversion efficiency (Y) not only within the region of CdS fundamental absorption (Y{sub max} = 90%; 0.1 M Na{sub 2}S + 0.1 M Na{sub 2}SO{sub 3}), but also in the sub-band-gap (SBG) range (Y{sub max} = 25%). The onset potentials of SBG photoelectrochemical processes are more positive than the band-gap (BG) onset potential by up to 100 mV. A maximum incident photon-to-current conversion efficiency value for SBG processes is observed at larger amount of deposited CdS in comparison with the case of BG ones. The Urbach energy (E{sub U}) of CdS NPs determined from the photocurrent spectra reaches a maximal value on an early deposition stage (E{sub U} = 93 mV at SILAR cycle number N = 5), then lowers somewhat (E{sub U} = 73 mV at N = 10) and remains steady in the range of N from 20 to 300 (E{sub U} = 67 ± 1 mV). High efficiency of the photoelectrochemical SBG processes are interpreted in terms of light scattering in the ZnO/CdS heterostructures. - Highlights: • ZnO/CdS films demonstrate high quantum efficiency (25%) for sub-band-gap transitions. • Onset photocurrent potentials for sub-band-gap processes differ than those for band-gap ones. • Sub-band-gap transitions are caused by band-tail states in CdS nanoparticles.

Multi-cavity locally resonant structure with the low frequency and broad band-gaps

Directory of Open Access Journals (Sweden)

Jiulong Jiang

2016-11-01

Full Text Available A multi-cavity periodic structure with the characteristic of local resonance was proposed in the paper. The low frequency band-gap structure was comparatively analyzed by the finite element method (FEM and electric circuit analogy (ECA. Low frequency band-gap can be opened through the dual influence of the coupling’s resonance in the cavity and the interaction among the couplings between structures. Finally, the influence of the structural factors on the band-gap was analyzed. The results show that the structure, which is divided into three parts equally, has a broader effective band-gap below the frequency of 200 Hz. It is also proved that reducing the interval between unit structures can increase the intensity of the couplings among the structures. And in this way, the width of band-gap would be expanded significantly. Through the parameters adjustment, the structure enjoys a satisfied sound insulation effect below the frequency of 500Hz. In the area of low frequency noise reduction, the structure has a lot of potential applications.

Band structure and phonon properties of lithium fluoride at high pressure

Energy Technology Data Exchange (ETDEWEB)

Panchal, J. M., E-mail: amitjignesh@yahoo.co.in [Government Engineering College, Gandhinagar 382028, Gujarat (India); Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat (India); Joshi, Mitesh [Government Polytechnic for Girls, Athwagate, Surat395001, Gujarat (India); Gajjar, P. N., E-mail: pngajjar@rediffmail.com [Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat (India)

2016-05-23

High pressure structural and electronic properties of Lithium Fluoride (LiF) have been studied by employing an ab-initio pseudopotential method and a linear response scheme within the density functional theory (DFT) in conjunction with quasi harmonic Debye model. The band structure and electronic density of states conforms that the LiF is stable and is having insulator behavior at ambient as well as at high pressure up to 1 Mbar. Conclusions based on Band structure, phonon dispersion and phonon density of states are outlined.

Band structure and phonon properties of lithium fluoride at high pressure

International Nuclear Information System (INIS)

Panchal, J. M.; Joshi, Mitesh; Gajjar, P. N.

2016-01-01

High pressure structural and electronic properties of Lithium Fluoride (LiF) have been studied by employing an ab-initio pseudopotential method and a linear response scheme within the density functional theory (DFT) in conjunction with quasi harmonic Debye model. The band structure and electronic density of states conforms that the LiF is stable and is having insulator behavior at ambient as well as at high pressure up to 1 Mbar. Conclusions based on Band structure, phonon dispersion and phonon density of states are outlined.

Dynamical mean field study of the Mott transition in the half-filled Hubbard model on a triangular lattice

OpenAIRE

Aryanpour, K.; Pickett, W. E.; Scalettar, R. T.

2006-01-01

We employ dynamical mean field theory (DMFT) with a Quantum Monte Carlo (QMC) atomic solver to investigate the finite temperature Mott transition in the Hubbard model with the nearest neighbor hopping on a triangular lattice at half-filling. We estimate the value of the critical interaction to be $U_c=12.0 \\pm 0.5$ in units of the hopping amplitude $t$ through the evolution of the magnetic moment, spectral function, internal energy and specific heat as the interaction $U$ and temperature $T$ ...

Multiple-band reflective polarization converter using U-shaped metamaterial

International Nuclear Information System (INIS)

Huang, Xiaojun; Yang, Dong; Yang, Helin

2014-01-01

A multiple-band metamaterial reflective polarization converter (RPC) is proposed, which is composed of the dielectric substrate sandwiched with U-shaped metallic patterns and continuous metal film. The proposed U-shaped metamaterial RPC (UMM-RPC) can convert a linearly polarized wave to its cross polarized wave at the three resonant frequencies, which also can convert the linearly polarized wave to circularly polarized wave at other three resonant frequencies. Furthermore, the proposed UMM-RPC can maintain the same conversional direction at the three resonant frequencies when incident on a circularly polarized wave. The simulated and measured results are in agreement in the entire frequency range, and the polarization conversion ratio is over 90% for both linear and circular polarizations. The surface current distributions of the UMM-RPC are discussed to look into the physical mechanism. The proposed UMM-RPC has simple geometry but more operating frequency bands compared to the previous designs and can be used in applications such as antenna radome, remote sensors, and radiometer

Multiple-band reflective polarization converter using U-shaped metamaterial

Energy Technology Data Exchange (ETDEWEB)

Huang, Xiaojun [College of Physical Science and Technology, Central China Normal University, Wuhan 430079 (China); Department of Physics, Kashgar Teachers College, Kashgar 844000 (China); Yang, Dong [College of Physics and Electronics Science, Hubei Normal University, Huangshi 435002 (China); Yang, Helin, E-mail: emyang@mail.ccnu.edu.cn [College of Physical Science and Technology, Central China Normal University, Wuhan 430079 (China)

2014-03-14

A multiple-band metamaterial reflective polarization converter (RPC) is proposed, which is composed of the dielectric substrate sandwiched with U-shaped metallic patterns and continuous metal film. The proposed U-shaped metamaterial RPC (UMM-RPC) can convert a linearly polarized wave to its cross polarized wave at the three resonant frequencies, which also can convert the linearly polarized wave to circularly polarized wave at other three resonant frequencies. Furthermore, the proposed UMM-RPC can maintain the same conversional direction at the three resonant frequencies when incident on a circularly polarized wave. The simulated and measured results are in agreement in the entire frequency range, and the polarization conversion ratio is over 90% for both linear and circular polarizations. The surface current distributions of the UMM-RPC are discussed to look into the physical mechanism. The proposed UMM-RPC has simple geometry but more operating frequency bands compared to the previous designs and can be used in applications such as antenna radome, remote sensors, and radiometer.

Analyzing the photonic band gaps in two-dimensional plasma photonic crystals with fractal Sierpinski gasket structure based on the Monte Carlo method

Energy Technology Data Exchange (ETDEWEB)

Zhang, Hai-Feng, E-mail: hanlor@163.com [College of Optoelectronic Engineering, Nanjing University of Posts and Telecommunications, Nanjing, 210023 ,China (China); Key Laboratory of Radar Imaging and Microwave Photonics (Nanjing Univ. Aeronaut. Astronaut.), Ministry of Education, Nanjing University of Aeronautics and Astronautics, Nanjing, 210016 (China); Liu, Shao-Bin [Key Laboratory of Radar Imaging and Microwave Photonics (Nanjing Univ. Aeronaut. Astronaut.), Ministry of Education, Nanjing University of Aeronautics and Astronautics, Nanjing, 210016 (China)

2016-08-15

In this paper, the properties of photonic band gaps (PBGs) in two types of two-dimensional plasma-dielectric photonic crystals (2D PPCs) under a transverse-magnetic (TM) wave are theoretically investigated by a modified plane wave expansion (PWE) method where Monte Carlo method is introduced. The proposed PWE method can be used to calculate the band structures of 2D PPCs which possess arbitrary-shaped filler and any lattice. The efficiency and convergence of the present method are discussed by a numerical example. The configuration of 2D PPCs is the square lattices with fractal Sierpinski gasket structure whose constituents are homogeneous and isotropic. The type-1 PPCs is filled with the dielectric cylinders in the plasma background, while its complementary structure is called type-2 PPCs, in which plasma cylinders behave as the fillers in the dielectric background. The calculated results reveal that the enough accuracy and good convergence can be obtained, if the number of random sampling points of Monte Carlo method is large enough. The band structures of two types of PPCs with different fractal orders of Sierpinski gasket structure also are theoretically computed for a comparison. It is demonstrate that the PBGs in higher frequency region are more easily produced in the type-1 PPCs rather than in the type-2 PPCs. Sierpinski gasket structure introduced in the 2D PPCs leads to a larger cutoff frequency, enhances and induces more PBGs in high frequency region. The effects of configurational parameters of two types of PPCs on the PBGs are also investigated in detail. The results show that the PBGs of the PPCs can be easily manipulated by tuning those parameters. The present type-1 PPCs are more suitable to design the tunable compacted devices.

The classical trigonometric r-matrix for the quantum-deformed Hubbard chain

Energy Technology Data Exchange (ETDEWEB)

Beisert, Niklas, E-mail: nbeisert@aei.mpg.de [Max-Planck-Institut fuer Gravitationsphysik, Albert-Einstein-Institut, Am Muehlenberg 1, 14476 Potsdam (Germany)

2011-07-01

The one-dimensional Hubbard model is an exceptional integrable spin chain which is apparently based on a deformation of the Yangian for the superalgebra gl(2|2). Here we investigate the quantum deformation of the Hubbard model in the classical limit. This leads to a novel classical r-matrix of trigonometric kind. We derive the corresponding one-parameter family of Lie bialgebras as a deformation of the affine gl(2|2) Kac-Moody superalgebra. In particular, we discuss the affine extension as well as discrete symmetries, and we scan for simpler limiting cases, such as the rational r-matrix for the undeformed Hubbard model.

Irreducible Greens' Functions method in the theory of highly correlated systems

International Nuclear Information System (INIS)

Kuzemsky, A.L.

1994-09-01

The self-consistent theory of the correlation effects in Highly Correlated Systems (HCS) is presented. The novel Irreducible Green's Function (IGF) method is discussed in detail for the Hubbard model and random Hubbard model. The interpolation solution for the quasiparticle spectrum, which is valid for both the atomic and band limit is obtained. The (IGF) method permits to calculate the quasiparticle spectra of many-particle systems with the complicated spectra and strong interaction in a very natural and compact way. The essence of the method deeply related to the notion of the Generalized Mean Fields (GMF), which determine the elastic scattering corrections. The inelastic scattering corrections leads to the damping of the quasiparticles and are the main topic of the present consideration. The calculation of the damping has been done in a self-consistent way for both limits. For the random Hubbard model the weak coupling case has been considered and the self-energy operator has been calculated using the combination of the IGF method and Coherent Potential Approximation (CPA). The other applications of the method to the s-f model, Anderson model, Heisenberg antiferromagnet, electron-phonon interaction models and quasiparticle tunneling are discussed briefly. (author). 79 refs

Transport in bilayer and trilayer graphene: band gap engineering and band structure tuning

Science.gov (United States)

Zhu, Jun

2014-03-01

Controlling the stacking order of atomically thin 2D materials offers a powerful tool to control their properties. Linearly dispersed bands become hyperbolic in Bernal (AB) stacked bilayer graphene (BLG). Both Bernal (ABA) and rhombohedral (ABC) stacking occur in trilayer graphene (TLG), producing distinct band structures and electronic properties. A symmetry-breaking electric field perpendicular to the sample plane can further modify the band structures of BLG and TLG. In this talk, I will describe our experimental effort in these directions using dual-gated devices. Using thin HfO2 film deposited by ALD as gate dielectric, we are able to apply large displacement fields D > 6 V/nm and observe the opening and saturation of the field-induced band gap Eg in bilayer and ABC-stacked trilayer graphene, where the conduction in the mid gap changes by more than six decades. Its field and temperature dependence highlights the crucial role played by Coulomb disorder in facilitating hopping conduction and suppressing the effect of Eg in the tens of meV regime. In contrast, mid-gap conduction decreases with increasing D much more rapidly in clean h-BN dual-gated devices. Our studies also show the evolution of the band structure in ABA-stacked TLG, in particular the splitting of the Dirac-like bands in large D field and the signatures of two-band transport at high carrier densities. Comparison to theory reveals the need for more sophisticated treatment of electronic screening beyond self-consistent Hartree calculations to accurately predict the band structures of trilayer graphene and graphenic materials in general.

Single-particle properties of the Hubbard model in a novel three-pole approximation

Science.gov (United States)

Di Ciolo, Andrea; Avella, Adolfo

2018-05-01

We study the 2D Hubbard model using the Composite Operator Method within a novel three-pole approximation. Motivated by the long-standing experimental puzzle of the single-particle properties of the underdoped cuprates, we include in the operatorial basis, together with the usual Hubbard operators, a field describing the electronic transitions dressed by the nearest-neighbor spin fluctuations, which play a crucial role in the unconventional behavior of the Fermi surface and of the electronic dispersion. Then, we adopt this approximation to study the single-particle properties in the strong coupling regime and find an unexpected behavior of the van Hove singularity that can be seen as a precursor of a pseudogap regime.

Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids.

Science.gov (United States)

Appalakondaiah, S; Vaitheeswaran, G; Lebègue, S

2015-06-18

We have performed ab initio calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods were accounted in DFT, namely the Tkatchenko-Scheffler method (with and without self-consistent screening), Grimme's methods (D2, D3(BJ)), and the vdW-DF method. Our results reveal that dispersion correction methods are essential in understanding these complex structures with van der Waals interactions and hydrogen bonding. The calculated ground state volumes and bulk moduli show that the performance of each method is not unique, and therefore a careful examination is mandatory for interpreting theoretical predictions. This work also emphasizes the importance of quasiparticle calculations in predicting the band gap, which is obtained here with the GW approximation. We find that the obtained band gaps are ranging from 4 to 7 eV for the different compounds, indicating their insulating nature. In addition, we show the essential role of quasiparticle band structure calculations to correlate the gap with the energetic properties.

Ab initio study of double perovskites Ba{sub 2}DySbO{sub 6}

Energy Technology Data Exchange (ETDEWEB)

Jha, Dhiraj Kumar; Mandal, Golak; Singh, B. K. [Department of Physics, T.M. Bhagalpur University, Bhagalpur, Bihar 812007 (India); Ray, Chandan [Department of Applied Physics & Ballistics, F. M. University, Balasore, Odisha, 756019 (India); Himanshu, A. K., E-mail: akh@vecc.gov.in [Nanostructured & Advanced Material Laboratory, Variable Energy Cyclotron Centre, 1/AF, Bidhannagar, Saltlake, Kolkata-700064 (India); Kumar, Uday [Department of Physical Sciences, IISER Kolkata, Mohanpur Campus, Mohanpur, West Bengal (India); Choudhary, B. K. [Department of Physics, Ranchi University, Jharkhand-834001 (India)

2016-05-23

First principle study of the electronic band structure of Ba2DySbO{sub 6} synthesied by the solid state reaction technique have been performed within the framework of density function theory using WIEN2K. It has been shown in the absence of electron-electron interaction (U=0), BaDySO{sub 6} behaves like a half-metal. Even in the presence of DFT+U, electron-electron interaction via the Hubbard term (from U = 0, 2.72e -7.02 eV), it still shows half metals.

Universal quantum computation by scattering in the Fermi–Hubbard model

International Nuclear Information System (INIS)

Bao, Ning; Hayden, Patrick; Salton, Grant; Thomas, Nathaniel

2015-01-01

The Hubbard model may be the simplest model of particles interacting on a lattice, but simulation of its dynamics remains beyond the reach of current numerical methods. In this article, we show that general quantum computations can be encoded into the physics of wave packets propagating through a planar graph, with scattering interactions governed by the fermionic Hubbard model. Therefore, simulating the model on planar graphs is as hard as simulating quantum computation. We give two different arguments, demonstrating that the simulation is difficult both for wave packets prepared as excitations of the fermionic vacuum, and for hole wave packets at filling fraction one-half in the limit of strong coupling. In the latter case, which is described by the t-J model, there is only reflection and no transmission in the scattering events, as would be the case for classical hard spheres. In that sense, the construction provides a quantum mechanical analog of the Fredkin–Toffoli billiard ball computer. (paper)

QUANTITATIVE ANALYSIS OF BANDED STRUCTURES IN DUAL-PHASE STEELS

Directory of Open Access Journals (Sweden)

Benoit Krebs

2011-05-01

Full Text Available Dual-Phase (DP steels are composed of martensite islands dispersed in a ductile ferrite matrix, which provides a good balance between strength and ductility. Current processing conditions (continuous casting followed by hot and cold rolling generate 'banded structures' i.e., irregular, parallel and alternating bands of ferrite and martensite, which are detrimental to mechanical properties and especially for in-use properties. We present an original and simple method to quantify the intensity and wavelength of these bands. This method, based on the analysis of covariance function of binary images, is firstly tested on model images. It is compared with ASTM E-1268 standard and appears to be more robust. Then it is applied on real DP steel microstructures and proves to be sufficiently sensitive to discriminate samples resulting from different thermo-mechanical routes.

Quantum Simulation of the Hubbard Model Using Ultra-Cold Atoms

Science.gov (United States)

2008-11-01

Hubbard model. The SU(3) Hubbard model has been proposed as a model system for studying different phases of matter expected to occur in quantum...chromodynamics (QCD): the color superconducting phase and the formation of baryons . Our initial investigations have focused on understanding three-body...density quark matter described by quantum chromodynamics . We have been investigating the stability of the 3-state Fermi gas with respect to decay due

Electronic band structure of magnetic bilayer graphene superlattices

International Nuclear Information System (INIS)

Pham, C. Huy; Nguyen, T. Thuong; Nguyen, V. Lien

2014-01-01

Electronic band structure of the bilayer graphene superlattices with δ-function magnetic barriers and zero average magnetic flux is studied within the four-band continuum model, using the transfer matrix method. The periodic magnetic potential effects on the zero-energy touching point between the lowest conduction and the highest valence minibands of pristine bilayer graphene are exactly analyzed. Magnetic potential is shown also to generate the finite-energy touching points between higher minibands at the edges of Brillouin zone. The positions of these points and the related dispersions are determined in the case of symmetric potentials.

Superconductivity in narrow-band systems with local nonretarded attractive interactions

International Nuclear Information System (INIS)

Micnas, R.; Ranninger, J.; Robaszkiewicz, S.

1990-01-01

In narrow-band systems electrons can interact with each other via a short-range nonretarded attractive potential. The origin of such an effective local attraction can be polaronic or it can be due to a coupling between electrons and excitons or plasmons. It can also result from purely chemical (electronic) mechanisms, especially in compounds with elements favoring disproportionation of valent states. These mechanisms are discussed and an exhaustive list of materials in which such local electron pairing occurs is given. The authors review the thermodynamic and electromagnetic properties of such systems in several limiting scenarios: (i) Systems with on-site pairing which can be described by the extended negative-U Hubbard model. The strong-attraction limit of this model, at which it reduces to a system of tightly bound electron pairs (bipolarons) on a lattice, is extensively discussed. These electron pairs behaving as hard-core charged bosons can exhibit a superconducting state analogous to that of superfluid 4 He II. The changeover from weak-attraction BCS-like superconductivity to the superfluidity of charged hard-core bosons is examined. (ii) Systems with intersite pairing described by an extended Hubbard model with U>0 and nearest-neighbor attraction and/or nearest-neighbor spin exchange as well as correlated hopping. (iii) A mixture of local pairs and itinerant electrons interacting via a charge-exchange mechanism giving rise to a mutually induced superconductivity in both subsystems. The authors discuss to what extent the picture of local pairing, and in particular superfluidity of hard-core charged bosons on a lattice, can be an explanation for the superconducting and normal-state properties of the high-T c oxides: doped BaBiO 3 and the cuprates

Influence of wide band gap oxide substrates on the photoelectrochemical properties and structural disorder of CdS nanoparticles grown by the successive ionic layer adsorption and reaction (SILAR) method.

Science.gov (United States)

Malashchonak, Mikalai V; Mazanik, Alexander V; Korolik, Olga V; Streltsov, Еugene А; Kulak, Anatoly I

2015-01-01

The photoelectrochemical properties of nanoheterostructures based on the wide band gap oxide substrates (ZnO, TiO2, In2O3) and CdS nanoparticles deposited by the successive ionic layer adsorption and reaction (SILAR) method have been studied as a function of the CdS deposition cycle number (N). The incident photon-to-current conversion efficiency (IPCE) passes through a maximum with the increase of N, which is ascribed to the competition between the increase in optical absorption and photocarrier recombination. The maximal IPCE values for the In2O3/CdS and ZnO/CdS heterostructures are attained at N ≈ 20, whereas for TiO2/CdS, the appropriate N value is an order of magnitude higher. The photocurrent and Raman spectroscopy studies of CdS nanoparticles revealed the occurrence of the quantum confinement effect, demonstrating the most rapid weakening with the increase of N in ZnO/CdS heterostructures. The structural disorder of CdS nanoparticles was characterized by the Urbach energy (E U), spectral width of the CdS longitudinal optical (LO) phonon band and the relative intensity of the surface optical (SO) phonon band in the Raman spectra. Maximal values of E U (100-120 meV) correspond to СdS nanoparticles on a In2O3 surface, correlating with the fact that the CdS LO band spectral width and intensity ratio for the CdS SO and LO bands are maximal for In2O3/CdS films. A notable variation in the degree of disorder of CdS nanoparticles is observed only in the initial stages of CdS growth (several tens of deposition cycles), indicating the preservation of the nanocrystalline state of CdS over a wide range of SILAR cycles.

Self-consistent, relativistic, ferromagnetic band structure of gadolinium

International Nuclear Information System (INIS)

Harmon, B.N.; Schirber, J.; Koelling, D.D.

1977-01-01

An initial self-consistent calculation of the ground state magnetic band structure of gadolinium is described. A linearized APW method was used which included all single particle relativistic effects except spin-orbit coupling. The spin polarized potential was obtained in the muffin-tin form using the local spin density approximation for exchange and correlation. The most striking and unorthodox aspect of the results is the position of the 4f spin-down ''bands'' which are required to float just on top of the Fermi level in order to obtain convergence. If the 4f states (l = 3 resonance) are removed from the occupied region of the conduction bands the magnetic moment is approximately .75 μ/sub B//atom; however, as the 4f spin-down states are allowed to find their own position they hybridize with the conduction bands at the Fermi level and the moment becomes smaller. Means of improving the calculation are discussed

Topological Classification of Crystalline Insulators through Band Structure Combinatorics

Science.gov (United States)

Kruthoff, Jorrit; de Boer, Jan; van Wezel, Jasper; Kane, Charles L.; Slager, Robert-Jan

2017-10-01

We present a method for efficiently enumerating all allowed, topologically distinct, electronic band structures within a given crystal structure in all physically relevant dimensions. The algorithm applies to crystals without time-reversal, particle-hole, chiral, or any other anticommuting or anti-unitary symmetries. The results presented match the mathematical structure underlying the topological classification of these crystals in terms of K -theory and therefore elucidate this abstract mathematical framework from a simple combinatorial perspective. Using a straightforward counting procedure, we classify all allowed topological phases of spinless particles in crystals in class A . Employing this classification, we study transitions between topological phases within class A that are driven by band inversions at high-symmetry points in the first Brillouin zone. This enables us to list all possible types of phase transitions within a given crystal structure and to identify whether or not they give rise to intermediate Weyl semimetallic phases.

High-accuracy energy formulas for the attractive two-site Bose-Hubbard model

Science.gov (United States)

Ermakov, Igor; Byrnes, Tim; Bogoliubov, Nikolay

2018-02-01

The attractive two-site Bose-Hubbard model is studied within the framework of the analytical solution obtained by the application of the quantum inverse scattering method. The structure of the ground and excited states is analyzed in terms of solutions of Bethe equations, and an approximate solution for the Bethe roots is given. This yields approximate formulas for the ground-state energy and for the first excited-state energy. The obtained formulas work with remarkable precision for a wide range of parameters of the model, and are confirmed numerically. An expansion of the Bethe state vectors into a Fock space is also provided for evaluation of expectation values, although this does not have accuracy similar to that of the energies.

Emission bands of phosphorus and calculation of band structure of rare earth phosphides

International Nuclear Information System (INIS)

Al'perovich, G.I.; Gusatinskij, A.N.; Geguzin, I.I.; Blokhin, M.A.; Torbov, V.I.; Chukalin, V.I.; AN SSSR, Moscow. Inst. Novykh Khimicheskikh Problem)

1977-01-01

The method of x-ray emission spectroscopy has been used to investigate the electronic structure of monophosphides of rare-earth metals (REM). The fluorescence K bands of phosphorus have been obtained in LaP, PrP, SmP, GdP, TbP, DyP, HoP, ErP, TmP, YbP, and LuP and also the Lsub(2,3) bands of phosphorus in ErP, TmP, YbP, and LuP. Using the Green function technique involving the muffin-tin potential, the energy spectrum for ErP has been calculated in the single-electron approximation. The hystogram of electronic state distribution N(E) is compared with the experimental K and Lsub(2,3) bands of phosphorus in ErP. The agreement between the main details of N(E) and that of x-ray spectra allows to state that the model used provides a good description of the electron density distribution in crystals of REM monophosphides. In accordance with the character of the N(E) distribution the compounds under study are classified as semimetals or semiconductors with a very narrow forbidden band

Quasiparticle semiconductor band structures including spin-orbit interactions.

Science.gov (United States)

Malone, Brad D; Cohen, Marvin L

2013-03-13

We present first-principles calculations of the quasiparticle band structure of the group IV materials Si and Ge and the group III-V compound semiconductors AlP, AlAs, AlSb, InP, InAs, InSb, GaP, GaAs and GaSb. Calculations are performed using the plane wave pseudopotential method and the 'one-shot' GW method, i.e. G(0)W(0). Quasiparticle band structures, augmented with the effects of spin-orbit, are obtained via a Wannier interpolation of the obtained quasiparticle energies and calculated spin-orbit matrix. Our calculations explicitly treat the shallow semicore states of In and Ga, which are known to be important in the description of the electronic properties, as valence states in the quasiparticle calculation. Our calculated quasiparticle energies, combining both the ab initio evaluation of the electron self-energy and the vector part of the pseudopotential representing the spin-orbit effects, are in generally very good agreement with experimental values. These calculations illustrate the predictive power of the methodology as applied to group IV and III-V semiconductors.

Deep Keck u-Band Imaging of the Hubble Ultra Deep Field: A Catalog of z ~ 3 Lyman Break Galaxies

Science.gov (United States)

Rafelski, Marc; Wolfe, Arthur M.; Cooke, Jeff; Chen, Hsiao-Wen; Armandroff, Taft E.; Wirth, Gregory D.

2009-10-01

We present a sample of 407 z ~ 3 Lyman break galaxies (LBGs) to a limiting isophotal u-band magnitude of 27.6 mag in the Hubble Ultra Deep Field. The LBGs are selected using a combination of photometric redshifts and the u-band drop-out technique enabled by the introduction of an extremely deep u-band image obtained with the Keck I telescope and the blue channel of the Low Resolution Imaging Spectrometer. The Keck u-band image, totaling 9 hr of integration time, has a 1σ depth of 30.7 mag arcsec-2, making it one of the most sensitive u-band images ever obtained. The u-band image also substantially improves the accuracy of photometric redshift measurements of ~50% of the z ~ 3 LBGs, significantly reducing the traditional degeneracy of colors between z ~ 3 and z ~ 0.2 galaxies. This sample provides the most sensitive, high-resolution multi-filter imaging of reliably identified z ~ 3 LBGs for morphological studies of galaxy formation and evolution and the star formation efficiency of gas at high redshift.

Volume and surface photoemission from tungsten. I. Calculation of band structure and emission spectra

DEFF Research Database (Denmark)

Christensen, N. Egede; Feuerbacher, B.

1974-01-01

is obtained from an ad hoc potential based on a Dirac-Slater atomic calculation for the ground-state configuration and with full Slater exchange in the atomic as well as in the crystal potential. The selection of this best potential is justified by comparing the calculated band structure to Fermi...... of states. The present work includes a crude estimate of this surface density of states, which is derived from the bulk band structure by narrowing the d bands according to an effective number of neighbors per surface atom. Estimates of surface relaxation effects are also included.......The electronic energy-band structure of tungsten has been calculated by means of the relativistic-augmented-plane-wave method. A series of mutually related potentials are constructed by varying the electronic configuration and the amount of Slater exchange included. The best band structure...

Phase transition in the non-degenerate Hubbard Hamiltonian

International Nuclear Information System (INIS)

Chaves, C.M.; Lederer, P.; Gomes, A.A.

1976-01-01

Phase transition in the isotropic non-degenerate Hubbard Hamiltonian within the renormalization group techniques, using the epsilon = 4 - d expansion to first order in epsilon, is studied. The functional obtained from the Hubbard Hamiltonian displays full rotation symmetry and describes two coupled fields: a vector spin field, with n components and a non-soft scalar charge field. The possibility of tricritical behavior then emerges. The effects of simple constraints imposed on the charge field is considered. The relevance of the coupling between the fields in producing Fisher renormalization of the critical exponents is discussed. The possible singularities introduced in the charge-charge correlation function by the coupling are also discussed

Amniotic band-like structures | Govender | Obstetrics and ...

African Journals Online (AJOL)

Intra-amniotic band-like structures are seen fairly commonly on routine obstetric scans, especially during the first and second trimesters of pregnancy. It is important to establish the cause for such findings in order to determine their clinical significance and to assess prognosis. The vast majority of band-like structures are ...

Magnon band structure and magnon density in one-dimensional magnonic crystals

International Nuclear Information System (INIS)

Qiu, Rong-ke; Huang, Te; Zhang, Zhi-dong

2014-01-01

By using Callen's Green's function method and the Tyablikov and Anderson–Callen decoupling approximations, we systematically study the magnon band structure and magnon density perpendicular to the superlattice plane of one-dimensional magnonic crystals, with a superlattice consisting of two magnetic layers with ferromagnetic (FM) or antiferromagnetic (AFM) interlayer exchange coupling. The effects of temperature, interlayer coupling, anisotropy and external magnetic field on the magnon-energy band and magnon density in the K x -direction are investigated in three situations: a) the magnon band of magnetic superlattices with FM interlayer coupling, b) separate and c) overlapping magnon bands of magnetic superlattices with AFM interlayer coupling. In the present work, a quantum approach is developed to study the magnon band structure and magnon density of magnonic crystals and the results are beneficial for the design of magnonic-crystal waveguides or gigahertz-range spin-wave filters. - Highlights: • A quantum approach has been developed to study the magnon band of magnonic crystals. • The separate and overlapping magnon bands of magnetic superlattices are investigated. • The results are beneficial for the design of gigahertz-range spin-wave filters

Magnon band structure and magnon density in one-dimensional magnonic crystals

Energy Technology Data Exchange (ETDEWEB)

Qiu, Rong-ke, E-mail: rkqiu@163.com [Shenyang University of Technology, Shenyang 110870 (China); Huang, Te [Shenyang University of Technology, Shenyang 110870 (China); Zhang, Zhi-dong [Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China)

2014-11-15

By using Callen's Green's function method and the Tyablikov and Anderson–Callen decoupling approximations, we systematically study the magnon band structure and magnon density perpendicular to the superlattice plane of one-dimensional magnonic crystals, with a superlattice consisting of two magnetic layers with ferromagnetic (FM) or antiferromagnetic (AFM) interlayer exchange coupling. The effects of temperature, interlayer coupling, anisotropy and external magnetic field on the magnon-energy band and magnon density in the K{sub x}-direction are investigated in three situations: a) the magnon band of magnetic superlattices with FM interlayer coupling, b) separate and c) overlapping magnon bands of magnetic superlattices with AFM interlayer coupling. In the present work, a quantum approach is developed to study the magnon band structure and magnon density of magnonic crystals and the results are beneficial for the design of magnonic-crystal waveguides or gigahertz-range spin-wave filters. - Highlights: • A quantum approach has been developed to study the magnon band of magnonic crystals. • The separate and overlapping magnon bands of magnetic superlattices are investigated. • The results are beneficial for the design of gigahertz-range spin-wave filters.

Polarization labelling spectroscopy of the A 1Σ+sub(u) band of Na2

International Nuclear Information System (INIS)

Itoh, H.; Hayakawa, M.; Fukuda, Y.; Matsuoka, M.

1981-01-01

A result of the polarization labelling spectroscopy of the A 1 Σ + sub(u) band of sodium dimer for the high vibrational quantum number upsilon' > 20 is reported. The frequency difference Δν = νsub(o)sub(b)sub(s)-νsub(c)sub(a)sub(l) is found to decrease from 2 to -3 cm -1 as the rotational levels (upsilon' = 27-30), where νsub(c)sub(a)sub(l) is the calculated transition frequency using the Dunham coefficients of Demtroeder and Stock for the X 1 Σ + sub(g) band and of Kusch and Hessel for the A 1 Σ + sub(u) band. (orig.)

A first principle study of band structure of III-nitride compounds

Energy Technology Data Exchange (ETDEWEB)

Ahmed, Rashid [Centre for High Energy Physics University of the Punjab, Lahore-54590 (Pakistan)]. E-mail: rasofi@hotmail.com; Akbarzadeh, H. [Department of Physics, Isfahan University of Technology, 841546 Isfahan (Iran, Islamic Republic of); Fazal-e-Aleem [Centre for High Energy Physics University of the Punjab, Lahore-54590 (Pakistan)

2005-12-15

The band structure of both phases, zinc-blende and wurtzite, of aluminum nitride, indium nitride and gallium nitride has been studied using computational methods. The study has been done using first principle full-potential linearized augmented plane wave (FP-LAPW) method, within the framework of density functional theory (DFT). For the exchange correlation potential, generalized gradient approximation (GGA) and an alternative form of GGA proposed by Engel and Vosko (GGA-EV) have been used. Results obtained for band structure of these compounds have been compared with experimental results as well as other first principle computations. Our results show a significant improvement over other theoretical work and are closer to the experimental data.

Bulk photovoltaic effect in epitaxial (K, Nb) substituted BiFeO3 thin films

Science.gov (United States)

Agarwal, Radhe; Zheng, Fan; Sharma, Yogesh; Hong, Seungbum; Rappe, Andrew; Katiyar, Ram

We studied the bulk photovoltaic effect in epitaxial (K, Nb) modified BiFeO3 (BKFNO) thin films using theoretical and experimental methods. Epitaxial BKFNO thin films were grown by pulsed laser deposition (PLD). First, we have performed first principles density function theory (DFT) using DFT +U method to calculate electronic band structure, including Hubbard-Ueff (Ueff =U-J) correction into Hamiltonian. The electronic band structure calculations showed a direct band gap at 1.9 eV and a defect level at 1.7 eV (in a 40 atom BKFNO supercell), sufficiently lower in comparison to the experimentally observed values. Furthermore, the piezoforce microscopy (PFM) measurements indicated the presence of striped polydomains in BKFNO thin films. Angle-resolved PFM measurements were also performed to find domain orientation and net polarization directions in these films. The experimental studies of photovoltaic effect in BKNFO films showed a short circuit current of 59 micro amp/cm2 and open circuit voltage of 0.78 V. We compared our experimental results with first principles shift current theory calculations of bulk photovoltaic effect (BPVE).The synergy between theory and experimental results provided a realization of significant role of BPVE in order to understand the photovoltaic mechanism in ferroelectrics.

Two-particle approach to the electronic structure of solids

International Nuclear Information System (INIS)

Gonis, A.

2007-01-01

Based on an extension of Hubbard's treatment of the electronic structure of correlated electrons in matter we propose a methodology that incorporates the scattering off the Coulomb interaction through the determination of a two-particle propagator. The Green function equations of motion are then used to obtain single-particle Green functions and related properties such as densities of states. The solutions of the equations of motion in two- and single-particle spaces are accomplished through applications of the coherent potential approximation. The formalism is illustrated by means of calculations for a single-band model system representing a linear arrangement of sites with nearest neighbor hopping and an one-site repulsion when two electrons of opposite spin occupy the same site in the lattice in the manner described by the so-called Hubbard Hamiltonian

DFT study on the crystal, electronic and magnetic structures of tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe) via GGA and GGA + U

Science.gov (United States)

Saad, H.-E.; Musa, M.; Elhag, Ahmed

2018-06-01

In this paper, we study the crystal, electronic and magnetic structures of three tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe). All calculations were performed using the full-potential linear augmented plane-wave (PF-LAPW) method based on the first-principles density functional theory (DFT). For the exchange correlation potential, the generalized gradient approximation (GGA) and GGA plus on-site Coulomb parameter (GGA + U) were employed. The structural optimization reveals that the three compounds are stable in cubic structure (space group Fm-3m; tilt system a0a0a0). The band structure, density of states (DOS), charge density and spin magnetic moments were calculated and analyzed in details. By analysis the band structure and DOS, Ba2MTaO6 exhibits an insulating behavior (M = Cr, Fe) and a half-metallic (HM) nature (M = Mn). GGA + U method yields quite accurate results for the band-gap (Eg) as compared with GGA. We found that all three compounds have stable ferromagnetic (FM) ground state within GGA and GGA + U calculations. The M3+ (3d) ions contribute the majority in the total spin magnetic-moments, while, the empty T5+ (5d) ions carry very small induced magnetic moment via the M (3d)-O (2p)-Ta (5d) hybridization.

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.

Wakefield Band Partitioning in LINAC Structures

International Nuclear Information System (INIS)

Jones, Roger M

2003-01-01

In the NLC project multiple bunches of electrons and positrons will be accelerated initially to a centre of mass of 500 GeV and later to 1 TeV or more. In the process of accelerating 192 bunches within a pulse train, wakefields are excited which kick the trailing bunches off axis and can cause luminosity dilution and BBU (Beam Break Up). Several structures to damp the wakefield have been designed and tested at SLAC and KEK and these have been found to successfully damp the wakefield [1]. However, these 2π/3 structures suffered from electrical breakdown and this has prompted us to explore lower group velocity structures operating at higher fundamental mode phase advances. The wakefield partitioning amongst the bands has been found to change markedly with increased phase advance. Here we report on general trends in the kick factor and associated wakefield band partitioning in dipole bands as a function of phase advance of the synchronous mode in linacs. These results are applicable to both TW (travelling wave) and SW (standing wave) structures

Superconductivity, Mott-Hubbard states, and molecular orbital order in intercalated fullerides

CERN Document Server

Iwasa, Y

2003-01-01

This article reviews the current status of chemically doped fullerene superconductors and related compounds, with particular focus on Mott-Hubbard states and the role of molecular orbital degeneracy. Alkaline-earth metal fullerides produce superconductors of several kinds, all of which have states with higher valence than (C sub 6 sub 0) sup 6 sup - , where the second lowest unoccupied molecular orbital (the LUMO + 1 state) is filled. Alkali-metal-doped fullerides, on the other hand, afford superconductors only at the stoichiometry A sub 3 C sub 6 sub 0 (A denotes alkali metal) and in basically fcc structures. The metallicity and superconductivity of A sub 3 C sub 6 sub 0 compounds are destroyed either by reduction of the crystal symmetry or by change in the valence of C sub 6 sub 0. This difference is attributed to the narrower bandwidth in the A sub 3 C sub 6 sub 0 system, causing electronic instability in Jahn-Teller insulators and Mott-Hubbard insulators. The latter metal-insulator transition is driven by...

Study of structural, electronic and magnetic properties of CoFeIn and Co2FeIn Heusler alloys

International Nuclear Information System (INIS)

El Amine Monir, M.; Khenata, R.; Baltache, H.; Murtaza, G.; Abu-Jafar, M.S.; Bouhemadou, A.; Bin Omran, S.

2015-01-01

The structural, electronic and magnetic properties of half-Heusler CoFeIn and full-Heusler Co 2 FeIn alloys have been investigated by using the state of the art full-potential linearized augmented plane wave (FP-LAPW) method. The exchange-correlation potential was treated with the generalized gradient approximation (PBE-GGA) for the calculation of the structural properties, whereas the PBE-GGA+U approximation (where U is the Hubbard Coulomb energy term) is applied for the computation of the electronic and magnetic properties in order to treat the “d” electrons. The structural properties have been calculated in the paramagnetic and ferromagnetic phases where we have found that both the CoFeIn and Co 2 FeIn alloys have a stable ferromagnetic phase. The obtained results of the spin-polarized band structure and the density of states show that the CoFeIn alloy is a metal and the Co 2 FeIn alloy has a complete half-metallic nature. Through the obtained values of the total spin magnetic moment, we conclude that in general, the Co 2 FeIn alloy is half-metallic ferromagnet material whereas the CoFeIn alloy has a metallic nature. - Highlights: • Based on DFT calculations, CoFeIn and Co2FeIn Heusler alloys were investigated. • The magnetic phase stability was determined from the total energy calculations. • Electronic properties reveal the metallic (half-metallic) nature for CoFeIn (Co2FeIn)

Research on the Band Gap Characteristics of Two-Dimensional Phononic Crystals Microcavity with Local Resonant Structure

Directory of Open Access Journals (Sweden)

Mao Liu

2015-01-01

Full Text Available A new two-dimensional locally resonant phononic crystal with microcavity structure is proposed. The acoustic wave band gap characteristics of this new structure are studied using finite element method. At the same time, the corresponding displacement eigenmodes of the band edges of the lowest band gap and the transmission spectrum are calculated. The results proved that phononic crystals with microcavity structure exhibited complete band gaps in low-frequency range. The eigenfrequency of the lower edge of the first gap is lower than no microcavity structure. However, for no microcavity structure type of quadrilateral phononic crystal plate, the second band gap disappeared and the frequency range of the first band gap is relatively narrow. The main reason for appearing low-frequency band gaps is that the proposed phononic crystal introduced the local resonant microcavity structure. This study provides a good support for engineering application such as low-frequency vibration attenuation and noise control.

A U-Shaped Slot UWB Antenna with Flexible and Wide Tunable Dual Notch Band

Directory of Open Access Journals (Sweden)

Zhang Zhongmin

2016-01-01

Full Text Available A coplanar waveguide (CPW fed ultra-wideband (UWB antenna with flexible and wide tunable dual bandnotched characteristics is proposed in this paper. The dual band-notched function is achieved by using an U-shaped slot inserted into the ellipse radiation patch and by using an elliptic parasitic slit placed near the ground plane. The wide tunable band-notched characteristic is implemented by adjusting the length of U-shaped slot and by adjusting the length of ellipse parasitic slit. The design aims to achieve wide reconfigurable band-notched features on the UWB antenna. The simulated results indicate that the proposed antenna has a wide bandwidth (VSWR under 2 from 2.9GHz to 12.6GHz with fractional bandwidth of 125%, and has a wide tunable notch band center frequency from 4.5GHz to 12.4GHz.

Mott metal-insulator transition in the doped Hubbard-Holstein model

Science.gov (United States)

Kurdestany, Jamshid Moradi; Satpathy, S.

2017-08-01

Motivated by the current interest in the understanding of the Mott insulators away from half-filling, observed in many perovskite oxides, we study the Mott metal-insulator transition in the doped Hubbard-Holstein model using the Hartree-Fock mean field theory. The Hubbard-Holstein model is the simplest model containing both the Coulomb and the electron-lattice interactions, which are important ingredients in the physics of the perovskite oxides. In contrast to the half-filled Hubbard model, which always results in a single phase (either metallic or insulating), our results show that away from half-filling, a mixed phase of metallic and insulating regions occurs. As the dopant concentration is increased, the metallic part progressively grows in volume, until it exceeds the percolation threshold, leading to percolative conduction. This happens above a critical dopant concentration δc, which, depending on the strength of the electron-lattice interaction, can be a significant fraction of unity. This means that the material could be insulating even for a substantial amount of doping, in contrast to the expectation that doped holes would destroy the insulating behavior of the half-filled Hubbard model. While effects of fluctuation beyond the mean field remain an open question, our results provide a starting point for the understanding of the density-driven metal-insulator transition observed in many complex oxides.

DEEP U BAND AND R IMAGING OF GOODS-SOUTH: OBSERVATIONS, DATA REDUCTION AND FIRST RESULTS ,

International Nuclear Information System (INIS)

Nonino, M.; Cristiani, S.; Vanzella, E.; Dickinson, M.; Reddy, N.; Rosati, P.; Grazian, A.; Giavalisco, M.; Kuntschner, H.; Fosbury, R. A. E.; Daddi, E.; Cesarsky, C.

2009-01-01

We present deep imaging in the U band covering an area of 630 arcmin 2 centered on the southern field of the Great Observatories Origins Deep Survey (GOODS). The data were obtained with the VIMOS instrument at the European Southern Observatory (ESO) Very Large Telescope. The final images reach a magnitude limit U lim ∼ 29.8 (AB, 1σ, in a 1'' radius aperture), and have good image quality, with full width at half-maximum ∼0.''8. They are significantly deeper than previous U-band images available for the GOODS fields, and better match the sensitivity of other multiwavelength GOODS photometry. The deeper U-band data yield significantly improved photometric redshifts, especially in key redshift ranges such as 2 lim ∼ 29 (AB, 1σ, 1'' radius aperture), and image quality ∼0.''75. We discuss the strategies for the observations and data reduction, and present the first results from the analysis of the co-added images.

The Marvels of Electromagnetic Band Gap (EBG) Structures

Science.gov (United States)

2003-11-01

terminology of "Electromagnetic conference papers and journal articles dealing with Band- gaps (EBG)". Recently, many researchers the characterizations...Band Gap (EBG) Structures 9 utilized to reduce the mutual coupling between Structures: An FDTD/Prony Technique elements of antenna arrays. based on the...Band- Gap of several patents. He has had pioneering research contributions in diverse areas of electromagnetics,Snteructure", Dymposiget o l 21 IE 48

Fidelity study of superconductivity in extended Hubbard models

Science.gov (United States)

Plonka, N.; Jia, C. J.; Wang, Y.; Moritz, B.; Devereaux, T. P.

2015-07-01

The Hubbard model with local on-site repulsion is generally thought to possess a superconducting ground state for appropriate parameters, but the effects of more realistic long-range Coulomb interactions have not been studied extensively. We study the influence of these interactions on superconductivity by including nearest- and next-nearest-neighbor extended Hubbard interactions in addition to the usual on-site terms. Utilizing numerical exact diagonalization, we analyze the signatures of superconductivity in the ground states through the fidelity metric of quantum information theory. We find that nearest and next-nearest neighbor interactions have thresholds above which they destabilize superconductivity regardless of whether they are attractive or repulsive, seemingly due to competing charge fluctuations.

Band structures in near spherical 138Ce

Science.gov (United States)

Bhattacharjee, T.; Chanda, S.; Bhattacharyya, S.; Basu, S. K.; Bhowmik, R. K.; Das, J. J.; Pramanik, U. Datta; Ghugre, S. S.; Madhavan, N.; Mukherjee, A.; Mukherjee, G.; Muralithar, S.; Singh, R. P.

2009-06-01

The high spin states of N=80138Ce have been populated in the fusion evaporation reaction 130Te( 12C, 4n) 138Ce at E=65 MeV. The γ transitions belonging to various band structures were detected and characterized using an array of five Clover Germanium detectors. The level scheme has been established up to a maximum spin and excitation energy of 23 ℏ and 9511.3 keV, respectively, by including 53 new transitions. The negative parity ΔI=1 band, developed on the 6536.3 keV 15 level, has been conjectured to be a magnetic rotation band following a semiclassical analysis and comparing the systematics of similar bands in the neighboring nuclei. The said band is proposed to have a four quasiparticle configuration of [πgh]⊗[. Other band structures are interpreted in terms of multi-quasiparticle configurations, based on Total Routhian Surface (TRS) calculations. For the low and medium spin states, a shell model calculation using a realistic two body interaction has been performed using the code OXBASH.

Compton profiles and band structure calculations of CdS and CdTe

International Nuclear Information System (INIS)

Heda, N.L.; Mathur, S.; Ahuja, B.L.; Sharma, B.K.

2007-01-01

In this paper we present the isotropic Compton profiles of zinc-blende CdS and CdTe measured at an intermediate resolution of 0.39 a.u. using our 20 Ci 137 Cs Compton spectrometer. The electronic band structure calculations for both the zinc-blende structure compounds and also wurtzite CdS have been undertaken using various schemes of ab-initio linear combination of atomic orbitals calculations implemented in CRYSTAL03 code. The band structure and Mulliken's populations are reported using density functional scheme. In case of wurtzite CdS, our theoretical anisotropies in directional Compton profiles are compared with available experimental data. In case of both the zinc-blende compounds, the isotropic experimental profiles are found to be in better agreement with the present Hartree-Fock calculations. A study of the equal-valence-electron-density experimental profiles of zinc-blende CdS and CdTe shows that the CdS is more ionic than CdTe. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Electronic band structures of binary skutterudites

Energy Technology Data Exchange (ETDEWEB)

Khan, Banaras [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Aliabad, H.A. Rahnamaye [Department of Physics, Hakim Sabzevari University, Sabzevar (Iran, Islamic Republic of); Saifullah [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Jalali-Asadabadi, S. [Department of Physics, Faculty of Science, University of Isfahan (UI), 81744 Isfahan (Iran, Islamic Republic of); Khan, Imad [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Ahmad, Iftikhar, E-mail: ahma5532@gmail.com [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan)

2015-10-25

The electronic properties of complex binary skutterudites, MX{sub 3} (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Becke Jhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds. - Highlights: • Theoretical and experimental electronic band structures of binary skutterudites are reviewed. • The literature reveals that none of the existing theoretical results are consistent with the experiments. • GW, regular and non-regular TB-mBJ methods are used to reproduce the correct results. • The GW and regular TB-mBJ results are better than the available results in literature. • However, non-regular TB-mBJ reproduces the correct experimental band structures.

Electronic band structures of binary skutterudites

International Nuclear Information System (INIS)

Khan, Banaras; Aliabad, H.A. Rahnamaye; Saifullah; Jalali-Asadabadi, S.; Khan, Imad; Ahmad, Iftikhar

2015-01-01

The electronic properties of complex binary skutterudites, MX 3 (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Becke Jhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds. - Highlights: • Theoretical and experimental electronic band structures of binary skutterudites are reviewed. • The literature reveals that none of the existing theoretical results are consistent with the experiments. • GW, regular and non-regular TB-mBJ methods are used to reproduce the correct results. • The GW and regular TB-mBJ results are better than the available results in literature. • However, non-regular TB-mBJ reproduces the correct experimental band structures

3d-4f magnetic interaction with density functional theory plus u approach: local Coulomb correlation and exchange pathways.

Science.gov (United States)

Zhang, Yachao; Yang, Yang; Jiang, Hong

2013-12-12

The 3d-4f exchange interaction plays an important role in many lanthanide based molecular magnetic materials such as single-molecule magnets and magnetic refrigerants. In this work, we study the 3d-4f magnetic exchange interactions in a series of Cu(II)-Gd(III) (3d(9)-4f(7)) dinuclear complexes based on the numerical atomic basis-norm-conserving pseudopotential method and density functional theory plus the Hubbard U correction approach (DFT+U). We obtain improved description of the 4f electrons by including the semicore 5s5p states in the valence part of the Gd-pseudopotential. The Hubbard U correction is employed to treat the strongly correlated Cu-3d and Gd-4f electrons, which significantly improve the agreement of the predicted exchange constants, J, with experiment, indicating the importance of accurate description of the local Coulomb correlation. The high efficiency of the DFT+U approach enables us to perform calculations with molecular crystals, which in general improve the agreement between theory and experiment, achieving a mean absolute error smaller than 2 cm(-1). In addition, through analyzing the physical effects of U, we identify two magnetic exchange pathways. One is ferromagnetic and involves an interaction between the Cu-3d, O-2p (bridge ligand), and the majority-spin Gd-5d orbitals. The other one is antiferromagnetic and involves Cu-3d, O-2p, and the empty minority-spin Gd-4f orbitals, which is suppressed by the planar Cu-O-O-Gd structure. This study demonstrates the accuracy of the DFT+U method for evaluating the 3d-4f exchange interactions, provides a better understanding of the exchange mechanism in the Cu(II)-Gd(III) complexes, and paves the way for exploiting the magnetic properties of the 3d-4f compounds containing lanthanides other than Gd.

Implementation of density functional theory method on object-oriented programming (C++) to calculate energy band structure using the projector augmented wave (PAW)

Science.gov (United States)

Alfianto, E.; Rusydi, F.; Aisyah, N. D.; Fadilla, R. N.; Dipojono, H. K.; Martoprawiro, M. A.

2017-05-01

This study implemented DFT method into the C++ programming language with object-oriented programming rules (expressive software). The use of expressive software results in getting a simple programming structure, which is similar to mathematical formula. This will facilitate the scientific community to develop the software. We validate our software by calculating the energy band structure of Silica, Carbon, and Germanium with FCC structure using the Projector Augmented Wave (PAW) method then compare the results to Quantum Espresso calculation’s results. This study shows that the accuracy of the software is 85% compared to Quantum Espresso.

DEEP KECK u-BAND IMAGING OF THE HUBBLE ULTRA DEEP FIELD: A CATALOG OF z ∼ 3 LYMAN BREAK GALAXIES

International Nuclear Information System (INIS)

Rafelski, Marc; Wolfe, Arthur M.; Cooke, Jeff; Chen, H.-W.; Armandroff, Taft E.; Wirth, Gregory D.

2009-01-01

We present a sample of 407 z ∼ 3 Lyman break galaxies (LBGs) to a limiting isophotal u-band magnitude of 27.6 mag in the Hubble Ultra Deep Field. The LBGs are selected using a combination of photometric redshifts and the u-band drop-out technique enabled by the introduction of an extremely deep u-band image obtained with the Keck I telescope and the blue channel of the Low Resolution Imaging Spectrometer. The Keck u-band image, totaling 9 hr of integration time, has a 1σ depth of 30.7 mag arcsec -2 , making it one of the most sensitive u-band images ever obtained. The u-band image also substantially improves the accuracy of photometric redshift measurements of ∼50% of the z ∼ 3 LBGs, significantly reducing the traditional degeneracy of colors between z ∼ 3 and z ∼ 0.2 galaxies. This sample provides the most sensitive, high-resolution multi-filter imaging of reliably identified z ∼ 3 LBGs for morphological studies of galaxy formation and evolution and the star formation efficiency of gas at high redshift.

Quasiparticle excitations in valence-fluctuation materials: effects of band structure and crystal fields

International Nuclear Information System (INIS)

Brandow, B.H.

1985-01-01

Evidence is now quite strong that the elementary hybridization model is the correct way to understand the lattice-coherent Fermi liquid regime at very low temperatures. Many-body theory leads to significant renormalizations of the input parameters, and many of the band-theoretic channels for hybridization are suppressed by the combined effects of Hund's-rule coupling, crystal-field splitting, and the f-f Coulomb repulsion U. Some exploratory calculations based on this picture are described, and some inferences are drawn about the band structures of several heavy-fermion materials. These inferences can and should be tested by suitably modified band-theoretic calculations. We find evidence for a significant Baber-scattering contribution in the very-low-temperature resistivity. A new mechanism is proposed for crossover from the coherent Fermi-liquid regime to the incoherent dense-Kondo regime. 28 refs

Structure and Electronic Properties of Cerium Orthophosphate: Theory and Experiment

Energy Technology Data Exchange (ETDEWEB)

Adelstein, Nicole; Mun, B. Simon; Ray, Hannah; Ross Jr, Phillip; Neaton, Jeffrey; De Jonghe, Lutgard

2010-07-27

Structural and electronic properties of cerium orthophosphate (CePO{sub 4}) are calculated using density functional theory (DFT) with the local spin-density approximation (LSDA+U), with and without gradient corrections (GGA-(PBE)+U), and compared to X-ray diffraction and photoemission spectroscopy measurements. The density of states is found to change significantly as the Hubbard parameter U, which is applied to the Ce 4f states, is varied from 0 to 5 eV. The calculated structural properties are in good agreement with experiment and do not change significantly with U. Choosing U = 3 eV for LDSA provides the best agreement between the calculated density of states and the experimental photoemission spectra.

Classical mapping for Hubbard operators: Application to the double-Anderson model

Energy Technology Data Exchange (ETDEWEB)

Li, Bin; Miller, William H. [Department of Chemistry and Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Levy, Tal J.; Rabani, Eran [School of Chemistry, The Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 69978 (Israel)

2014-05-28

A classical Cartesian mapping for Hubbard operators is developed to describe the nonequilibrium transport of an open quantum system with many electrons. The mapping of the Hubbard operators representing the many-body Hamiltonian is derived by using analogies from classical mappings of boson creation and annihilation operators vis-à-vis a coherent state representation. The approach provides qualitative results for a double quantum dot array (double Anderson impurity model) coupled to fermionic leads for a range of bias voltages, Coulomb couplings, and hopping terms. While the width and height of the conduction peaks show deviations from the master equation approach considered to be accurate in the limit of weak system-leads couplings and high temperatures, the Hubbard mapping captures all transport channels involving transition between many electron states, some of which are not captured by approximate nonequilibrium Green function closures.

The Development of Layered Photonic Band Gap Structures Using a Micro-Transfer Molding Technique

International Nuclear Information System (INIS)

Kevin Jerome Sutherland

2001-01-01

Photonic band gap (PBG) crystals are periodic dielectric structures that manipulate electromagnetic radiation in a manner similar to semiconductor devices manipulating electrons. Whereas a semiconductor material exhibits an electronic band gap in which electrons cannot exist, similarly, a photonic crystal containing a photonic band gap does not allow the propagation of specific frequencies of electromagnetic radiation. This phenomenon results from the destructive Bragg diffraction interference that a wave propagating at a specific frequency will experience because of the periodic change in dielectric permitivity. This gives rise to a variety of optical applications for improving the efficiency and effectiveness of opto-electronic devices. These applications are reviewed later. Several methods are currently used to fabricate photonic crystals, which are also discussed in detail. This research involves a layer-by-layer micro-transfer molding ((mu)TM) and stacking method to create three-dimensional FCC structures of epoxy or titania. The structures, once reduced significantly in size can be infiltrated with an organic gain media and stacked on a semiconductor to improve the efficiency of an electronically pumped light-emitting diode. Photonic band gap structures have been proven to effectively create a band gap for certain frequencies of electro-magnetic radiation in the microwave and near-infrared ranges. The objective of this research project was originally two-fold: to fabricate a three dimensional (3-D) structure of a size scaled to prohibit electromagnetic propagation within the visible wavelength range, and then to characterize that structure using laser dye emission spectra. As a master mold has not yet been developed for the micro transfer molding technique in the visible range, the research was limited to scaling down the length scale as much as possible with the current available technology and characterizing these structures with other methods

The Development of Layered Photonic Band Gap Structures Using a Micro-Transfer Molding Technique

Energy Technology Data Exchange (ETDEWEB)

Sutherland, Kevin Jerome [Iowa State Univ., Ames, IA (United States)

2001-01-01

Photonic band gap (PBG) crystals are periodic dielectric structures that manipulate electromagnetic radiation in a manner similar to semiconductor devices manipulating electrons. Whereas a semiconductor material exhibits an electronic band gap in which electrons cannot exist, similarly, a photonic crystal containing a photonic band gap does not allow the propagation of specific frequencies of electromagnetic radiation. This phenomenon results from the destructive Bragg diffraction interference that a wave propagating at a specific frequency will experience because of the periodic change in dielectric permitivity. This gives rise to a variety of optical applications for improving the efficiency and effectiveness of opto-electronic devices. These applications are reviewed later. Several methods are currently used to fabricate photonic crystals, which are also discussed in detail. This research involves a layer-by-layer micro-transfer molding ({mu}TM) and stacking method to create three-dimensional FCC structures of epoxy or titania. The structures, once reduced significantly in size can be infiltrated with an organic gain media and stacked on a semiconductor to improve the efficiency of an electronically pumped light-emitting diode. Photonic band gap structures have been proven to effectively create a band gap for certain frequencies of electro-magnetic radiation in the microwave and near-infrared ranges. The objective of this research project was originally two-fold: to fabricate a three dimensional (3-D) structure of a size scaled to prohibit electromagnetic propagation within the visible wavelength range, and then to characterize that structure using laser dye emission spectra. As a master mold has not yet been developed for the micro transfer molding technique in the visible range, the research was limited to scaling down the length scale as much as possible with the current available technology and characterizing these structures with other methods.

Band structures in two-dimensional phononic crystals with periodic Jerusalem cross slot

Science.gov (United States)

Li, Yinggang; Chen, Tianning; Wang, Xiaopeng; Yu, Kunpeng; Song, Ruifang

2015-01-01

In this paper, a novel two-dimensional phononic crystal composed of periodic Jerusalem cross slot in air matrix with a square lattice is presented. The dispersion relations and the transmission coefficient spectra are calculated by using the finite element method based on the Bloch theorem. The formation mechanisms of the band gaps are analyzed based on the acoustic mode analysis. Numerical results show that the proposed phononic crystal structure can yield large band gaps in the low-frequency range. The formation mechanism of opening the acoustic band gaps is mainly attributed to the resonance modes of the cavities inside the Jerusalem cross slot structure. Furthermore, the effects of the geometrical parameters on the band gaps are further explored numerically. Results show that the band gaps can be modulated in an extremely large frequency range by the geometry parameters such as the slot length and width. These properties of acoustic waves in the proposed phononic crystals can potentially be applied to optimize band gaps and generate low-frequency filters and waveguides.

p -wave superconductivity in weakly repulsive 2D Hubbard model with Zeeman splitting and weak Rashba spin-orbit coupling

Science.gov (United States)

Hugdal, Henning G.; Sudbø, Asle

2018-01-01

We study the superconducting order in a two-dimensional square lattice Hubbard model with weak repulsive interactions, subject to a Zeeman field and weak Rashba spin-orbit interactions. Diagonalizing the noninteracting Hamiltonian leads to two separate bands, and by deriving an effective low-energy interaction we find the mean field gap equations for the superconducting order parameter on the bands. Solving the gap equations just below the critical temperature, we find that superconductivity is caused by Kohn-Luttinger-type interaction, while the pairing symmetry of the bands is indirectly affected by the spin-orbit coupling. The dominating attractive momentum channel of the Kohn-Luttinger term depends on the filling fraction n of the system, and it is therefore possible to change the momentum dependence of the order parameter by tuning n . Moreover, n also determines which band has the highest critical temperature. Rotating the magnetic field changes the momentum dependence from states that for small momenta reduce to a chiral px±i py type state for out-of-plane fields, to a nodal p -wave-type state for purely in-plane fields.

Hybrid-DFT  +  V w method for band structure calculation of semiconducting transition metal compounds: the case of cerium dioxide.

Science.gov (United States)

Ivády, Viktor; Gali, Adam; Abrikosov, Igor A

2017-11-15

Hybrid functionals' non-local exchange-correlation potential contains a derivative discontinuity that improves on standard semi-local density functional theory (DFT) band gaps. Moreover, by careful parameterization, hybrid functionals can provide self-interaction reduced description of selected states. On the other hand, the uniform description of all the electronic states of a given system is a known drawback of these functionals that causes varying accuracy in the description of states with different degrees of localization. This limitation can be remedied by the orbital dependent exact exchange extension of hybrid functionals; the hybrid-DFT  +  V w method (Ivády et al 2014 Phys. Rev. B 90 035146). Based on the analogy of quasi-particle equations and hybrid-DFT single particle equations, here we demonstrate that parameters of hybrid-DFT  +  V w functional can be determined from approximate theoretical quasi-particle spectra without any fitting to experiment. The proposed method is illustrated on the charge self-consistent electronic structure calculation for cerium dioxide where itinerant valence states interact with well-localized 4f atomic like states, making this system challenging for conventional methods, either hybrid-DFT or LDA  +  U, and therefore allowing for a demonstration of the advantages of the proposed scheme.

Band structure of CdTe under high pressure

International Nuclear Information System (INIS)

Jayam, Sr. Gerardin; Nirmala Louis, C.; Amalraj, A.

2005-01-01

The band structures and density of states of cadmium telluride (CdTe) under various pressures ranging from normal to 4.5 Mbar are obtained. The electronic band structure at normal pressure of CdTe (ZnS structure) is analyzed and the direct band gap value is found to be 1.654 eV. CdTe becomes metal and superconductor under high pressure but before that it undergoes structural phase transition from ZnS phase to NaCl phase. The equilibrium lattice constant, bulk modulus and the phase transition pressure at which the compounds undergo structural phase transition from ZnS to NaCl are predicted from the total energy calculations. The density of states at the Fermi level (N(E F )) gets enhanced after metallization, which leads to the superconductivity in CdTe. In our calculation, the metallization pressure (P M = 1.935 Mbar) and the corresponding reduced volume ((V/V 0 ) M = 0.458) are estimated. Metallization occurs via direct closing of band gap at Γ point. (author)

Electronic structure investigation of MoS2 and MoSe2 using angle-resolved photoemission spectroscopy and ab initio band structure studies.

Science.gov (United States)

Mahatha, S K; Patel, K D; Menon, Krishnakumar S R

2012-11-28

Angle-resolved photoemission spectroscopy (ARPES) and ab initio band structure calculations have been used to study the detailed valence band structure of molybdenite, MoS(2) and MoSe(2). The experimental band structure obtained from ARPES has been found to be in good agreement with the theoretical calculations performed using the linear augmented plane wave (LAPW) method. In going from MoS(2) to MoSe(2), the dispersion of the valence bands decreases along both k(parallel) and k(perpendicular), revealing the increased two-dimensional character which is attributed to the increasing interlayer distance or c/a ratio in these compounds. The width of the valence band and the band gap are also found to decrease, whereas the valence band maxima shift towards the higher binding energy from MoS(2) to MoSe(2).

Optical model with multiple band couplings using soft rotator structure

Science.gov (United States)

Martyanov, Dmitry; Soukhovitskii, Efrem; Capote, Roberto; Quesada, Jose Manuel; Chiba, Satoshi

2017-09-01

A new dispersive coupled-channel optical model (DCCOM) is derived that describes nucleon scattering on 238U and 232Th targets using a soft-rotator-model (SRM) description of the collective levels of the target nucleus. SRM Hamiltonian parameters are adjusted to the observed collective levels of the target nucleus. SRM nuclear wave functions (mixed in K quantum number) have been used to calculate coupling matrix elements of the generalized optical model. Five rotational bands are coupled: the ground-state band, β-, γ-, non-axial- bands, and a negative parity band. Such coupling scheme includes almost all levels below 1.2 MeV of excitation energy of targets. The "effective" deformations that define inter-band couplings are derived from SRM Hamiltonian parameters. Conservation of nuclear volume is enforced by introducing a monopolar deformed potential leading to additional couplings between rotational bands. The present DCCOM describes the total cross section differences between 238U and 232Th targets within experimental uncertainty from 50 keV up to 200 MeV of neutron incident energy. SRM couplings and volume conservation allow a precise calculation of the compound-nucleus (CN) formation cross sections, which is significantly different from the one calculated with rigid-rotor potentials with any number of coupled levels.

Non-Fermi Liquid Behavior and Continuously Tunable Resistivity Exponents in the Anderson-Hubbard Model at Finite Temperature

Energy Technology Data Exchange (ETDEWEB)

Patel, Niravkumar D. [The Univ. of Tennessee, Knoxville, TN (United States); Mukherjee, Anamitra [National Institute of Science Education and Research, Jatni (India); Kaushal, Nitin [The Univ. of Tennessee, Knoxville, TN (United States); Moreo, Adriana [The Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Dagotto, Elbio R. [The Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2017-08-24

Here, we employ a recently developed computational many-body technique to study for the first time the half-filled Anderson-Hubbard model at finite temperature and arbitrary correlation U and disorder V strengths. Interestingly, the narrow zero temperature metallic range induced by disorder from the Mott insulator expands with increasing temperature in a manner resembling a quantum critical point. Our study of the resistivity temperature scaling T^α for this metal reveals non-Fermi liquid characteristics. Moreover, a continuous dependence of α on U and V from linear to nearly quadratic is observed. We argue that these exotic results arise from a systematic change with U and V of the “effective” disorder, a combination of quenched disorder and intrinsic localized spins.

Intrinsic properties of high-spin band structures in triaxial nuclei

Science.gov (United States)

Jehangir, S.; Bhat, G. H.; Sheikh, J. A.; Palit, R.; Ganai, P. A.

2017-12-01

The band structures of 68,70Ge, 128,130,132,134Ce and 132,134,136,138Nd are investigated using the triaxial projected shell model (TPSM) approach. These nuclei depict forking of the ground-state band into several s-bands and in some cases, both the lowest two observed s-bands depict neutron or proton character. It was discussed in our earlier work that this anomalous behaviour can be explained by considering γ-bands based on two-quasiparticle configurations. As the parent band and the γ-band built on it have the same intrinsic structure, g-factors of the two bands are expected to be similar. In the present work, we have undertaken a detailed investigation of g-factors for the excited band structures of the studied nuclei and the available data for a few high-spin states are shown to be in fair agreement with the predicted values.

Band structures in the nematic elastomers phononic crystals

Energy Technology Data Exchange (ETDEWEB)

Yang, Shuai [Department of Mechanics, School of Civil Engineering, Beijing Jiaotong University, Beijing 100044 (China); School of Civil Engineering and Architecture, Anyang Normal University, Anyang 455000 (China); Liu, Ying, E-mail: yliu5@bjtu.edu.cn [Department of Mechanics, School of Civil Engineering, Beijing Jiaotong University, Beijing 100044 (China); Liang, Tianshu [Department of Mechanics, School of Civil Engineering, Beijing Jiaotong University, Beijing 100044 (China)

2017-02-01

As one kind of new intelligent materials, nematic elastomers (NEs) represent an exciting physical system that combines the local orientational symmetry breaking and the entropic rubber elasticity, producing a number of unique physical phenomena. In this paper, the potential application of NEs in the band tuning is explored. The band structures in two kinds of NE phononic crystals (PCs) are investigated. Through changing NE intrinsic parameters, the influence of the porosity, director rotation and relaxation on the band structures in NE PCs are analyzed. This work is a meaningful try for application of NEs in acoustic field and proposes a new intelligent strategy in band turning.

Band structures in the nematic elastomers phononic crystals

International Nuclear Information System (INIS)

Yang, Shuai; Liu, Ying; Liang, Tianshu

2017-01-01

As one kind of new intelligent materials, nematic elastomers (NEs) represent an exciting physical system that combines the local orientational symmetry breaking and the entropic rubber elasticity, producing a number of unique physical phenomena. In this paper, the potential application of NEs in the band tuning is explored. The band structures in two kinds of NE phononic crystals (PCs) are investigated. Through changing NE intrinsic parameters, the influence of the porosity, director rotation and relaxation on the band structures in NE PCs are analyzed. This work is a meaningful try for application of NEs in acoustic field and proposes a new intelligent strategy in band turning.

Odd - even staggering, a result of γ - band split

International Nuclear Information System (INIS)

Singh, M.; Gupta, D.K.; Singh, Yuvraj; Gupta, K.K.; Bihari, Chhail; Sharma, Aparna; Varshney, A.K.; Varshney, Mani

2011-01-01

The structure of low - lying K = 2+ gamma band in even - even nuclei represents quadrupole vibration breaking axial symmetry in unified collective model of Bohr-Mottelson. In the group theoretical approach of the Interacting boson model (IBM) the band structure can belong to one of the three limiting symmetries of U (6) algebra viz. U (5), SU (3) and O (6), corresponding to the anharmonic vibrator, deformed rotor and γ - unstable respectively

Band structures of two dimensional solid/air hierarchical phononic crystals

International Nuclear Information System (INIS)

Xu, Y.L.; Tian, X.G.; Chen, C.Q.

2012-01-01

The hierarchical phononic crystals to be considered show a two-order “hierarchical” feature, which consists of square array arranged macroscopic periodic unit cells with each unit cell itself including four sub-units. Propagation of acoustic wave in such two dimensional solid/air phononic crystals is investigated by the finite element method (FEM) with the Bloch theory. Their band structure, wave filtering property, and the physical mechanism responsible for the broadened band gap are explored. The corresponding ordinary phononic crystal without hierarchical feature is used for comparison. Obtained results show that the solid/air hierarchical phononic crystals possess tunable outstanding band gap features, which are favorable for applications such as sound insulation and vibration attenuation.

Band structures of two dimensional solid/air hierarchical phononic crystals

Energy Technology Data Exchange (ETDEWEB)

Xu, Y.L.; Tian, X.G. [State Key Laboratory for Mechanical Structure Strength and Vibration, Xi' an Jiaotong University, Xi' an 710049 (China); Chen, C.Q., E-mail: chencq@tsinghua.edu.cn [Department of Engineering Mechanics, AML and CNMM, Tsinghua University, Beijing 100084 (China)

2012-06-15

The hierarchical phononic crystals to be considered show a two-order 'hierarchical' feature, which consists of square array arranged macroscopic periodic unit cells with each unit cell itself including four sub-units. Propagation of acoustic wave in such two dimensional solid/air phononic crystals is investigated by the finite element method (FEM) with the Bloch theory. Their band structure, wave filtering property, and the physical mechanism responsible for the broadened band gap are explored. The corresponding ordinary phononic crystal without hierarchical feature is used for comparison. Obtained results show that the solid/air hierarchical phononic crystals possess tunable outstanding band gap features, which are favorable for applications such as sound insulation and vibration attenuation.

Rectangular waveguide-to-coplanar waveguide transitions at U-band using e-plane probe and wire bonding

DEFF Research Database (Denmark)

Dong, Yunfeng; Johansen, Tom Keinicke; Zhurbenko, Vitaliy

2016-01-01

This paper presents rectangular waveguide-to-coplanar waveguide (CPW) transitions at U-band (40–60 GHz) using E-plane probe and wire bonding. The designs of CPWs based on quartz substrate with and without aluminum cover are explained. The single and double layer rectangular waveguide-to-CPW trans......This paper presents rectangular waveguide-to-coplanar waveguide (CPW) transitions at U-band (40–60 GHz) using E-plane probe and wire bonding. The designs of CPWs based on quartz substrate with and without aluminum cover are explained. The single and double layer rectangular waveguide......-to-CPW transitions using E-plane probe and wire bonding are designed. The proposed rectangular waveguide-to-CPW transition using wire bonding can provide 10 GHz bandwidth at U-band and does not require extra CPWs or connections between CPWs and chips. A single layer rectangular waveguide-to-CPW transition using E......-plane probe with aluminum package has been fabricated and measured to validate the proposed transitions. To the authors' best knowledge, this is the first time that a wire bonding is used as a probe for rectangular waveguide-to-CPW transition at U-band....

Band connectivity for topological quantum chemistry: Band structures as a graph theory problem

Science.gov (United States)

Bradlyn, Barry; Elcoro, L.; Vergniory, M. G.; Cano, Jennifer; Wang, Zhijun; Felser, C.; Aroyo, M. I.; Bernevig, B. Andrei

2018-01-01

The conventional theory of solids is well suited to describing band structures locally near isolated points in momentum space, but struggles to capture the full, global picture necessary for understanding topological phenomena. In part of a recent paper [B. Bradlyn et al., Nature (London) 547, 298 (2017), 10.1038/nature23268], we have introduced the way to overcome this difficulty by formulating the problem of sewing together many disconnected local k .p band structures across the Brillouin zone in terms of graph theory. In this paper, we give the details of our full theoretical construction. We show that crystal symmetries strongly constrain the allowed connectivities of energy bands, and we employ graph theoretic techniques such as graph connectivity to enumerate all the solutions to these constraints. The tools of graph theory allow us to identify disconnected groups of bands in these solutions, and so identify topologically distinct insulating phases.

Band structures in Sierpinski triangle fractal porous phononic crystals

International Nuclear Information System (INIS)

Wang, Kai; Liu, Ying; Liang, Tianshu

2016-01-01

In this paper, the band structures in Sierpinski triangle fractal porous phononic crystals (FPPCs) are studied with the aim to clarify the effect of fractal hierarchy on the band structures. Firstly, one kind of FPPCs based on Sierpinski triangle routine is proposed. Then the influence of the porosity on the elastic wave dispersion in Sierpinski triangle FPPCs is investigated. The sensitivity of the band structures to the fractal hierarchy is discussed in detail. The results show that the increase of the hierarchy increases the sensitivity of ABG (Absolute band gap) central frequency to the porosity. But further increase of the fractal hierarchy weakens this sensitivity. On the same hierarchy, wider ABGs could be opened in Sierpinski equilateral triangle FPPC; whilst, a lower ABG could be opened at lower porosity in Sierpinski right-angled isosceles FPPCs. These results will provide a meaningful guidance in tuning band structures in porous phononic crystals by fractal design.

Band structures in Sierpinski triangle fractal porous phononic crystals

Energy Technology Data Exchange (ETDEWEB)

Wang, Kai; Liu, Ying, E-mail: yliu5@bjtu.edu.cn; Liang, Tianshu

2016-10-01

In this paper, the band structures in Sierpinski triangle fractal porous phononic crystals (FPPCs) are studied with the aim to clarify the effect of fractal hierarchy on the band structures. Firstly, one kind of FPPCs based on Sierpinski triangle routine is proposed. Then the influence of the porosity on the elastic wave dispersion in Sierpinski triangle FPPCs is investigated. The sensitivity of the band structures to the fractal hierarchy is discussed in detail. The results show that the increase of the hierarchy increases the sensitivity of ABG (Absolute band gap) central frequency to the porosity. But further increase of the fractal hierarchy weakens this sensitivity. On the same hierarchy, wider ABGs could be opened in Sierpinski equilateral triangle FPPC; whilst, a lower ABG could be opened at lower porosity in Sierpinski right-angled isosceles FPPCs. These results will provide a meaningful guidance in tuning band structures in porous phononic crystals by fractal design.

Unsupervised machine learning account of magnetic transitions in the Hubbard model

Science.gov (United States)

Ch'ng, Kelvin; Vazquez, Nick; Khatami, Ehsan

2018-01-01

We employ several unsupervised machine learning techniques, including autoencoders, random trees embedding, and t -distributed stochastic neighboring ensemble (t -SNE), to reduce the dimensionality of, and therefore classify, raw (auxiliary) spin configurations generated, through Monte Carlo simulations of small clusters, for the Ising and Fermi-Hubbard models at finite temperatures. Results from a convolutional autoencoder for the three-dimensional Ising model can be shown to produce the magnetization and the susceptibility as a function of temperature with a high degree of accuracy. Quantum fluctuations distort this picture and prevent us from making such connections between the output of the autoencoder and physical observables for the Hubbard model. However, we are able to define an indicator based on the output of the t -SNE algorithm that shows a near perfect agreement with the antiferromagnetic structure factor of the model in two and three spatial dimensions in the weak-coupling regime. t -SNE also predicts a transition to the canted antiferromagnetic phase for the three-dimensional model when a strong magnetic field is present. We show that these techniques cannot be expected to work away from half filling when the "sign problem" in quantum Monte Carlo simulations is present.

Band-gap analysis of a novel lattice with a hierarchical periodicity using the spectral element method

Science.gov (United States)

Wu, Zhijing; Li, Fengming; Zhang, Chuanzeng

2018-05-01

Inspired by the hierarchical structures of butterfly wing surfaces, a new kind of lattice structures with a two-order hierarchical periodicity is proposed and designed, and the band-gap properties are investigated by the spectral element method (SEM). The equations of motion of the whole structure are established considering the macro and micro periodicities of the system. The efficiency of the SEM is exploited in the modeling process and validated by comparing the results with that of the finite element method (FEM). Based on the highly accurate results in the frequency domain, the dynamic behaviors of the proposed two-order hierarchical structures are analyzed. An original and interesting finding is the existence of the distinct macro and micro stop-bands in the given frequency domain. The mechanisms for these two types of band-gaps are also explored. Finally, the relations between the hierarchical periodicities and the different types of the stop-bands are investigated by analyzing the parametrical influences.

Photonic band gap structure simulator

Science.gov (United States)

Chen, Chiping; Shapiro, Michael A.; Smirnova, Evgenya I.; Temkin, Richard J.; Sirigiri, Jagadishwar R.

2006-10-03

A system and method for designing photonic band gap structures. The system and method provide a user with the capability to produce a model of a two-dimensional array of conductors corresponding to a unit cell. The model involves a linear equation. Boundary conditions representative of conditions at the boundary of the unit cell are applied to a solution of the Helmholtz equation defined for the unit cell. The linear equation can be approximated by a Hermitian matrix. An eigenvalue of the Helmholtz equation is calculated. One computation approach involves calculating finite differences. The model can include a symmetry element, such as a center of inversion, a rotation axis, and a mirror plane. A graphical user interface is provided for the user's convenience. A display is provided to display to a user the calculated eigenvalue, corresponding to a photonic energy level in the Brilloin zone of the unit cell.

Implementation of density functional theory method on object-oriented programming (C++) to calculate energy band structure using the projector augmented wave (PAW)

International Nuclear Information System (INIS)

Alfianto, E; Rusydi, F; Aisyah, N D; Dipojono, H K; Martoprawiro, M A; Fadilla, R N

2017-01-01

This study implemented DFT method into the C++ programming language with object-oriented programming rules (expressive software). The use of expressive software results in getting a simple programming structure, which is similar to mathematical formula. This will facilitate the scientific community to develop the software. We validate our software by calculating the energy band structure of Silica, Carbon, and Germanium with FCC structure using the Projector Augmented Wave (PAW) method then compare the results to Quantum Espresso calculation’s results. This study shows that the accuracy of the software is 85% compared to Quantum Espresso. (paper)

Band selection method based on spectrum difference in targets of interest in hyperspectral imagery

Science.gov (United States)

Zhang, Xiaohan; Yang, Guang; Yang, Yongbo; Huang, Junhua

2016-10-01

While hyperspectral data shares rich spectrum information, it has numbers of bands with high correlation coefficients, causing great data redundancy. A reasonable band selection is important for subsequent processing. Bands with large amount of information and low correlation should be selected. On this basis, according to the needs of target detection applications, the spectral characteristics of the objects of interest are taken into consideration in this paper, and a new method based on spectrum difference is proposed. Firstly, according to the spectrum differences of targets of interest, a difference matrix which represents the different spectral reflectance of different targets in different bands is structured. By setting a threshold, the bands satisfying the conditions would be left, constituting a subset of bands. Then, the correlation coefficients between bands are calculated and correlation matrix is given. According to the size of the correlation coefficient, the bands can be set into several groups. At last, the conception of normalized variance is used on behalf of the information content of each band. The bands are sorted by the value of its normalized variance. Set needing number of bands, and the optimum band combination solution can be get by these three steps. This method retains the greatest degree of difference between the target of interest and is easy to achieve by computer automatically. Besides, false color image synthesis experiment is carried out using the bands selected by this method as well as other 3 methods to show the performance of method in this paper.

Effects of doping on spin correlations in the periodic Anderson model

International Nuclear Information System (INIS)

Bonca, J.; Gubernatis, J.E.

1998-01-01

We studied the effects of hole doping on spin correlations in the two-dimensional periodic Anderson model, mainly at the full and three-quarters-full lower bands cases. In the full lower band case, strong antiferromagnetic correlations develop when the on-site repulsive interaction strength U becomes comparable to the quasiparticle bandwidth. In the three-quarters full case, a kind of spin correlation develops that is consistent with the resonance between a (π,0) and a (0,π) spin-density wave. In this state the spins on different sublattices appear uncorrelated. Hole doping away from the completely full case rapidly destroys the long-range antiferromagnetic correlations, in a manner reminiscent of the destruction of antiferromagnetism in the Hubbard model. In contrast to the Hubbard model, the doping does not shift the peak in the magnetic structure factor from the (π,π) position. At dopings intermediate to the full and three-quarters full cases, only weak spin correlations exist. copyright 1998 The American Physical Society

The effect of electron localization on the electronic structure and migration barrier of oxygen vacancies in rutile.

Science.gov (United States)

Zhu, Linggang; Hu, Qing-Miao; Yang, Rui

2014-02-05

By applying the on-site Coulomb interaction (Hubbard term U) to the Ti d orbital, the influence of electron localization on the electronic structure as well as the transport of oxygen vacancies (VO) in rutile was investigated. With U = 4.5 eV, the positions of defect states in the bandgap were correctly reproduced. The unbonded electrons generated by taking out one neutral oxygen atom are spin parallel and mainly localized on the Ti atoms near VO, giving rise to a magnetic moment of 2 μB, in agreement with the experimental finding. With regard to the migration barrier of VO, surprisingly, we found that U = 4.5 eV only changed the value of the energy barrier by ±0.15 eV, depending on the diffusion path. The most probable diffusion path (along [110]) is the same as that calculated by using the traditional GGA functional. To validate the GGA + U method itself, a hybrid functional with a smaller supercell was used, and the trend of the more probable diffusion path was not changed. In this regard, the traditional GGA functional might still be reliable in the study of intrinsic-defect transportation in rutile. Analyzing the atomic distortion and density of states of the transition states for different diffusion paths, we found that the anisotropy of the diffusion could be rationalized according to the various atomic relaxations and the different positions of the valence bands relative to the Fermi level of the transition states.

The electronic structure and metal-insulator transitions in vanadium oxides

International Nuclear Information System (INIS)

Mossanek, Rodrigo Jose Ochekoski

2010-01-01

The electronic structure and metal-insulator transitions in vanadium oxides (SrVO_3, CaVO_3, LaVO_3 and YVO_3) are studied here. The purpose is to show a new interpretation to the spectra which is coherent with the changes across the metal-insulator transition. The main experimental techniques are the X-ray photoemission (PES) and X-ray absorption (XAS) spectroscopies. The spectra are interpreted with cluster model, band structure and atomic multiplet calculations. The presence of charge-transfer satellites in the core-level PES spectra showed that these vanadium oxides cannot be classified in the Mott-Hubbard regime. Further, the valence band and core-level spectra presented a similar behavior across the metal insulator transition. In fact, the structures in the spectra and their changes are determined by the different screening channels present in the metallic or insulating phases. The calculated spectral weight showed that the coherent fluctuations dominate the spectra at the Fermi level and give the metallic character to the SrVO_3 and CaVO_3 compounds. The vanishing of this charge fluctuation and the replacement by the Mott-Hubbard screening in the LaVO_3 and YVO_3 systems is ultimately responsible for the opening of a band gap and the insulating character. Further, the correlation effects are, indeed, important to the occupied electronic structure (coherent and incoherent peaks). On the other hand, the unoccupied electronic structure is dominated by exchange and crystal field effects (t2g and eg sub-bands of majority and minority spins). The optical conductivity spectrum was obtained by convoluting the removal and addition states. It showed that the oxygen states, as well as the crystal field and exchange effects are necessary to correctly compare and interpret the experimental results. Further, a correlation at the charge-transfer region of the core-level and valence band optical spectra was observed, which could be extended to other transition metal oxides

The symmetry of the Hubbard model

International Nuclear Information System (INIS)

Grosse, H.

1988-01-01

The spectrum of the Hubbard model shows permanent degeneracy of levels with different symmetry, if one considers only symmetry operators independent of the coupling constant. This suggests the existence of symmetry operators which depend on the coupling constant. We find these highly nontrivial operators and show that they explain the degeneracies in the energy spectrum. 5 refs. (Author)

Band Structure Characteristics of Nacreous Composite Materials with Various Defects

Science.gov (United States)

Yin, J.; Zhang, S.; Zhang, H. W.; Chen, B. S.

2016-06-01

Nacreous composite materials have excellent mechanical properties, such as high strength, high toughness, and wide phononic band gap. In order to research band structure characteristics of nacreous composite materials with various defects, supercell models with the Brick-and-Mortar microstructure are considered. An efficient multi-level substructure algorithm is employed to discuss the band structure. Furthermore, two common systems with point and line defects and varied material parameters are discussed. In addition, band structures concerning straight and deflected crack defects are calculated by changing the shear modulus of the mortar. Finally, the sensitivity of band structures to the random material distribution is presented by considering different volume ratios of the brick. The results reveal that the first band gap of a nacreous composite material is insensitive to defects under certain conditions. It will be of great value to the design and synthesis of new nacreous composite materials for better dynamic properties.

Analysis on X-band structure breakdown at GLCTA

International Nuclear Information System (INIS)

Suehara, T.; Sanuki, T.; Komamiya, S.; Higo, T.; Hayano, H.; Terunuma, N.; Saeki, T.; Watanabe, K.; Hayakawa, A.; Tsukada, Y.

2004-01-01

We have built a new monitoring system for accelerator structure breakdown in the X-band high-gradient test facility at KEK (GLCTA: Global Linear Collider Test Accelerator). An X-band test structure KX01 (made by KEK) has been processed at GLCTA and we have been collecting data for about 3 months using this breakdown monitoring system. We describe overview of the monitoring system and preliminary result of breakdown analysis of the structure. (author)

Role of the lattice dynamics in La2-xBaxCuO4 superconductor based on DFT method

Directory of Open Access Journals (Sweden)

A Tavana

2010-09-01

Full Text Available Electron-phonon coupling parameters are calculated for La2-x BaxCuO4 cuprate superconductor in a wide range of dopings, from undoped to overdoped compounds. In this study we aim to study the quality of such calculations based on DFT method so, the results of σ GGA+U electronic structure calculations are also investigated. The obtained value for electron-phonon coupling is in the same order of previous calculations but, the value obtained for the Hubbard U parameter shows that, such methods are poor in the estimation of electronic correlations to decide about the role of phonons in these compounds based on their results. Moreover, existence of several structural phase transitions with temperature and doping, lead to larger error in these calculations. Based on the calculated phonon dispersions, structural phase transitions can be resulted which shows the ability of DFT in the study of structural properties and the weakness of the strongly correlations in this properties.

Maximizing band gaps in plate structures

DEFF Research Database (Denmark)

Halkjær, Søren; Sigmund, Ole; Jensen, Jakob Søndergaard

2006-01-01

periodic plate using Bloch theory, which conveniently reduces the maximization problem to that of a single base cell. Secondly, we construct a finite periodic plate using a number of the optimized base cells in a postprocessed version. The dynamic properties of the finite plate are investigated......Band gaps, i.e., frequency ranges in which waves cannot propagate, can be found in elastic structures for which there is a certain periodic modulation of the material properties or structure. In this paper, we maximize the band gap size for bending waves in a Mindlin plate. We analyze an infinite...... theoretically and experimentally and the issue of finite size effects is addressed....

Weakly nonlinear dispersion and stop-band effects for periodic structures

DEFF Research Database (Denmark)

Sorokin, Vladislav; Thomsen, Jon Juel

of frequency band-gaps, i.e. frequency ranges in which elastic waves cannot propagate. Most existing analytical methods in the field are based on Floquet theory [1]; e.g. this holds for the classical Hill’s method of infinite determinants [1,2], and themethod of space-harmonics [3]. However, application...... of these methods for studying nonlinear problems isimpossible or cumbersome, since Floquet theory is applicable only for linear systems. Thus the nonlinear effects for periodic structures are not yet fully uncovered, while at the same time applications may demand effects of nonlinearity on structural response...... to be accounted for.The paper deals with analytically predicting dynamic response for nonlinear elastic structures with a continuous periodic variation in structural properties. Specifically, for a Bernoulli-Euler beam with aspatially continuous modulation of structural properties in the axial direction...

Exotic superconducting states in the extended attractive Hubbard model.

Science.gov (United States)

Nayak, Swagatam; Kumar, Sanjeev

2018-04-04

We show that the extended attractive Hubbard model on a square lattice allows for a variety of superconducting phases, including exotic mixed-symmetry phases with [Formula: see text] and [Formula: see text] symmetries, and a novel [Formula: see text] state. The calculations are performed within the Hartree-Fock Bardeen-Cooper-Schrieffer framework. The ground states of the mean-field Hamiltonian are obtained via a minimization scheme that relaxes the symmetry constraints on the superconducting solutions, hence allowing for a mixing of s-, p- and d-wave order parameters. The results are obtained within the assumption of uniform-density states. Our results show that extended attractive Hubbard model can serve as an effective model for investigating properties of exotic superconductors.

Band structure analysis in SiGe nanowires

Energy Technology Data Exchange (ETDEWEB)

Amato, Michele [' Centro S3' , CNR-Istituto Nanoscienze, via Campi 213/A, 41100 Modena (Italy); Dipartimento di Scienze e Metodi dell' Ingegneria, Universita di Modena e Reggio Emilia, via Amendola 2 Pad. Morselli, I-42100 Reggio Emilia (Italy); Palummo, Maurizia [European Theoretical Spectroscopy Facility (ETSF) (Italy); CNR-INFM-SMC, Dipartimento di Fisica, Universita di Roma, ' Tor Vergata' , via della Ricerca Scientifica 1, 00133 Roma (Italy); Ossicini, Stefano, E-mail: stefano.ossicini@unimore.it [' Centro S3' , CNR-Istituto Nanoscienze, via Campi 213/A, 41100 Modena (Italy) and Dipartimento di Scienze e Metodi dell' Ingegneria, Universita di Modena e Reggio Emilia, via Amendola 2 Pad. Morselli, I-42100 Reggio Emilia (Italy) and European Theoretical Spectroscopy Facility - ETSF (Italy) and Centro Interdipartimentale ' En and Tech' , Universita di Modena e Reggio Emilia, via Amendola 2 Pad. Morselli, I-42100 Reggio Emilia (Italy)

2012-06-05

One of the main challenges for Silicon-Germanium nanowires (SiGe NWs) electronics is the possibility to modulate and engine their electronic properties in an easy way, in order to obtain a material with the desired electronic features. Diameter and composition constitute two crucial ways for the modification of the band gap and of the band structure of SiGe NWs. Within the framework of density functional theory we present results of ab initio calculations regarding the band structure dependence of SiGe NWs on diameter and composition. We point out the main differences with respect to the case of pure Si and Ge wires and we discuss the particular features of SiGe NWs that are useful for future technological applications.

Band structure analysis in SiGe nanowires

International Nuclear Information System (INIS)

Amato, Michele; Palummo, Maurizia; Ossicini, Stefano

2012-01-01

One of the main challenges for Silicon-Germanium nanowires (SiGe NWs) electronics is the possibility to modulate and engine their electronic properties in an easy way, in order to obtain a material with the desired electronic features. Diameter and composition constitute two crucial ways for the modification of the band gap and of the band structure of SiGe NWs. Within the framework of density functional theory we present results of ab initio calculations regarding the band structure dependence of SiGe NWs on diameter and composition. We point out the main differences with respect to the case of pure Si and Ge wires and we discuss the particular features of SiGe NWs that are useful for future technological applications.

Exact solution of the one-dimensional Hubbard model with arbitrary boundary magnetic fields

Energy Technology Data Exchange (ETDEWEB)

Li, Yuan-Yuan; Cao, Junpeng [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Yang, Wen-Li [Institute of Modern Physics, Northwest University, Xian 710069 (China); Beijing Center for Mathematics and Information Interdisciplinary Sciences, Beijing, 100048 (China); Shi, Kangjie [Institute of Modern Physics, Northwest University, Xian 710069 (China); Wang, Yupeng, E-mail: yupeng@iphy.ac.cn [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China)

2014-02-15

The one-dimensional Hubbard model with arbitrary boundary magnetic fields is solved exactly via the Bethe ansatz methods. With the coordinate Bethe ansatz in the charge sector, the second eigenvalue problem associated with the spin sector is constructed. It is shown that the second eigenvalue problem can be transformed into that of the inhomogeneous XXX spin chain with arbitrary boundary fields which can be solved via the off-diagonal Bethe ansatz method.

Pseudogap and Fermi-Surface Topology in the Two-Dimensional Hubbard Model

Science.gov (United States)

Wu, Wei; Scheurer, Mathias S.; Chatterjee, Shubhayu; Sachdev, Subir; Georges, Antoine; Ferrero, Michel

2018-04-01

One of the distinctive features of hole-doped cuprate superconductors is the onset of a "pseudogap" below a temperature T* . Recent experiments suggest that there may be a connection between the existence of the pseudogap and the topology of the Fermi surface. Here, we address this issue by studying the two-dimensional Hubbard model with two distinct numerical methods. We find that the pseudogap only exists when the Fermi surface is holelike and that, for a broad range of parameters, its opening is concomitant with a Fermi-surface topology change from electronlike to holelike. We identify a common link between these observations: The polelike feature of the electronic self-energy associated with the formation of the pseudogap is found to also control the degree of particle-hole asymmetry, and hence the Fermi-surface topology transition. We interpret our results in the framework of an SU(2) gauge theory of fluctuating antiferromagnetism. We show that a mean-field treatment of this theory in a metallic state with U(1) topological order provides an explanation of this polelike feature and a good description of our numerical results. We discuss the relevance of our results to experiments on cuprates.

Analysis of photonic band-gap structures in stratified medium

DEFF Research Database (Denmark)

Tong, Ming-Sze; Yinchao, Chen; Lu, Yilong

2005-01-01

in electromagnetic and microwave applications once the Maxwell's equations are appropriately modeled. Originality/value - The method validates its values and properties through extensive studies on regular and defective 1D PBG structures in stratified medium, and it can be further extended to solving more......Purpose - To demonstrate the flexibility and advantages of a non-uniform pseudo-spectral time domain (nu-PSTD) method through studies of the wave propagation characteristics on photonic band-gap (PBG) structures in stratified medium Design/methodology/approach - A nu-PSTD method is proposed...... in solving the Maxwell's equations numerically. It expands the temporal derivatives using the finite differences, while it adopts the Fourier transform (FT) properties to expand the spatial derivatives in Maxwell's equations. In addition, the method makes use of the chain-rule property in calculus together...

Band structure studies of actinide systems

International Nuclear Information System (INIS)

Koelling, D.D.

1976-01-01

The nature of the f-orbitals in an actinide system plays a crucial role in determining the electronic properties. It has long been realized that when the actinide separation is small enough for the f-orbitals to interact directly, the system will exhibit itinerant electron properties: an absence of local moment due to the f-orbitals and sometimes even superconductivity. However, a number of systems with the larger actinide separation that should imply local moment behavior also exhibit intinerant properties. Such systems (URh 3 , UIr 3 , UGe 3 , UC) were examined to learn something about the other f-interactions. A preliminary observation made is that there is apparently a very large and ansiotropic mass enhancement in these systems. There is very good reason to believe that this is not solely due to large electron--electron correlations but to a large electron--phonon interaction as well. These features of the ''non-magnetic'', large actinide separation systems are discussed in light of our results to date. Finally, the results of some recent molecular calculations on actinide hexafluorides are used to illustrate the shielding effects on the intra-atomic Coulomb term U/sub f-f/ which would appear in any attempt to study the formation of local moments. As one becomes interested in materials for which a band structure is no longer an adequate model, this screened U/sub ff/ is the significant parameter and efforts must be made to evaluate it in solid state systems

Theoretical study of thermopower behavior of LaFeO3 compound in high temperature region

Science.gov (United States)

Singh, Saurabh; Shastri, Shivprasad S.; Pandey, Sudhir K.

2018-04-01

The electronic structure and thermopower (α) behavior of LaFeO3 compound were investigated by combining the ab-initio electronic structures and Boltzmann transport calculations. LSDA plus Hubbard U (U = 5 eV) calculation on G-type anti-ferromagnetic (AFM) configuration gives an energy gap of ˜2 eV, which is very close to the experimentally reported energy gap. The calculated values of effective mass of holes (mh*) in valance band (VB) are found ˜4 times that of the effective mass of electrons (me*) in conduction band (CB). The large effective masses of holes are responsible for the large and positive thermopower exhibited by this compound. The calculated values of α using BoltzTraP code are found to be large and positive in the 300-1200 K temperature range, which is in agreement with the experimentally reported data.

Ab-initio valence band spectra of Al, In doped ZnO

International Nuclear Information System (INIS)

Palacios, P.; Sanchez, K.; Wahnon, P.

2009-01-01

We present the structural and electronic characterization of n-doped (Aluminium or Indium) ZnO and the effect of the doping on the calculated photoelectron spectroscopy (PES) spectra. The fully-relaxed calculations have been made using the density functional theory, including a Hubbard correlation term that increases the Zn-3d states binding energy, and which matches the experimental values. The effect of Oxygen vacancies is also included in our study. Our results show that the new Al or In-donor levels appearing in the conduction band hybridize with the Oxygen-2p states and help decrease the resistivity of these doped systems as was found experimentally. The calculated PES spectra show a small enhancement in the intensity close to the chemical potential as a result of these new Al or In levels

Defect physics and electronic properties of Cu3PSe4 from first principles

Science.gov (United States)

Foster, D. H.; Barras, F. L.; Vielma, J. M.; Schneider, G.

2013-11-01

The p-type semiconductor Cu3PSe4 has recently been established to have a direct band gap of 1.4 eV and an optical absorption spectrum similar to GaAs [Foster , Appl. Phys. Lett.APPLAB0003-695110.1063/1.3656760 99, 181903 (2011)], suggesting a possible application as a solar photovoltaic absorber. Here we calculate the thermodynamic stability, defect energies and concentrations, and several material properties of Cu3PSe4 using a wholly GGA+U method (the generalized gradient approximation of density functional theory with a Hubbard U term included for the Cu-d orbitals). We find that two low energy acceptor defects, the copper vacancy VCu and the phosphorus-on-selenium antisite PSe, establish the p-type behavior and likely prevent any n-type doping near thermal equilibrium. The GGA+U defect calculation method is shown to yield more accurate results than the more standard method of applying post-calculation GGA+U-based band-gap corrections to strictly GGA defect calculations.

Determination of the secondary structure content of proteins in aqueous solutions from their amide I and amide II infrared bands. Comparison between classical and partial least-squares methods

International Nuclear Information System (INIS)

Dousseau, F.; Pezolet, M.

1990-01-01

A method for estimating protein secondary structure from infrared spectra has been developed. The infrared spectra of H 2 O solutions of 13 proteins of known crystal structure have been recorded and corrected for the spectral contribution of water in the amide I and II region by using the algorithm of Dousseau et al. This calibration set of proteins has been analyzed by using either a classical least-squares (CLS) method or the partial least-squares (PLS) method. The pure-structure spectra calculated by the classical least-squares method are in good agreement with spectra of poly(L-lysine) in the α-helix, β-sheet, and undefined conformations. The results show that the best agreement between the secondary structure determined by X-ray crystal-lography and that predicted by infrared spectroscopy is obtained when both the amide I and II bands are used to generate the calibration set, when the PLS method is used, and when it is assumed that the secondary structure of proteins is composed of only four types of structure: ordered and disordered α-helices, β-sheet, and undefined conformation. Attempts to include turns in the secondary structure estimation have led to a loss of accuracy. The spectra of the calibration proteins were also recorded in 2 H 2 O solution. After correction for the contribution of the combination band of 2 H 2 O in the amide I' band region, the spectra were analyzed with PLS, but the results were not as good as for the spectra obtained in H 2 O, especially for the α-helical conformation

Replication Banding Patterns in Human Chromosomes Detected Using 5-ethynyl-2'-deoxyuridine Incorporation

International Nuclear Information System (INIS)

Hoshi, Osamu; Ushiki, Tatsuo

2011-01-01

A novel technique using the incorporation of 5-ethynyl-2'-deoxyuridine (EdU) into replicating DNA is described for the analysis of replicating banding patterns of human metaphase chromosomes. Human lymphocytes were synchronized with excess thymidine and treated with EdU during the late S phase of the cell cycle. The incorporated EdU was then detected in metaphase chromosomes using Alexa Fluor® 488 azides, through the 1,3-dipolar cycloaddition reaction of organic azides with the terminal acetylene group of EdU. Chromosomes with incorporated EdU showed a banding pattern similar to G-banding of normal human chromosomes. Imaging by atomic force microscopy (AFM) in liquid conditions showed that the structure of the chromosomes was well preserved even after EdU treatment. Comparison between fluorescence microscopy and AFM images of the same chromosome 1 indicated the presence of ridges and grooves in the chromatid arm, features that have been previously reported in relation to G-banding. These results suggest an intimate relationship between EdU-induced replication bands and G- or R-bands in human chromosomes. This technique is thus useful for analyzing the structure of chromosomes in relation to their banding patterns following DNA replication in the S phase

Border Structure of Intercalary Heterochromatin Bands of Drosophila melanogaster Polytene Chromosomes.

Science.gov (United States)

Khoroshko, V A; Zykova, T Yu; Popova, O O; Zhimulev, I F

2018-03-01

The precise genomic localization of the borders of 62 intercalary heterochromatin bands in Drosophila polytene chromosomes was determined. A new type of bands containing chromatin of different states was identified. This type is a combination of the gray band and the intercalary heterochromatin band, creating a genetic structure that with a light microscope is identified as a continuous band. The border structure of such bands includes the coding regions of genes with ubiquitous activity.

The cellular approach to band structure calculations

International Nuclear Information System (INIS)

Verwoerd, W.S.

1982-01-01

A short introduction to the cellular approach in band structure calculations is given. The linear cellular approach and its potantial applicability in surface structure calculations is given some consideration in particular

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)

Study of structural, electronic and magnetic properties of CoFeIn and Co{sub 2}FeIn Heusler alloys

Energy Technology Data Exchange (ETDEWEB)

El Amine Monir, M. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Baltache, H. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar (Pakistan); Abu-Jafar, M.S., E-mail: mabujafar@najah.edu [Dipartimento di Fisica Universita di Roma ' La Sapienza' , Roma (Italy); Department of Physics, An-Najah N. University, Nablus, Palestine (Country Unknown); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); and others

2015-11-15

The structural, electronic and magnetic properties of half-Heusler CoFeIn and full-Heusler Co{sub 2}FeIn alloys have been investigated by using the state of the art full-potential linearized augmented plane wave (FP-LAPW) method. The exchange-correlation potential was treated with the generalized gradient approximation (PBE-GGA) for the calculation of the structural properties, whereas the PBE-GGA+U approximation (where U is the Hubbard Coulomb energy term) is applied for the computation of the electronic and magnetic properties in order to treat the “d” electrons. The structural properties have been calculated in the paramagnetic and ferromagnetic phases where we have found that both the CoFeIn and Co{sub 2}FeIn alloys have a stable ferromagnetic phase. The obtained results of the spin-polarized band structure and the density of states show that the CoFeIn alloy is a metal and the Co{sub 2}FeIn alloy has a complete half-metallic nature. Through the obtained values of the total spin magnetic moment, we conclude that in general, the Co{sub 2}FeIn alloy is half-metallic ferromagnet material whereas the CoFeIn alloy has a metallic nature. - Highlights: • Based on DFT calculations, CoFeIn and Co2FeIn Heusler alloys were investigated. • The magnetic phase stability was determined from the total energy calculations. • Electronic properties reveal the metallic (half-metallic) nature for CoFeIn (Co2FeIn)

QUANTUM-MECHANICAL MODELING OF SPATIAL AND BAND STRUCTURE OF Y3AL5O12 SCINTILLATION CRYSTAL

Directory of Open Access Journals (Sweden)

I. I. Vrubel

2016-05-01

Full Text Available Spatial and electronic structures of a unit cell of yttrium-aluminum garnet have been studied. Quantum-mechanical model have been presented. Semi-empirical methods PM6 and PM7 have been used for geometry optimization of the crystal unit cell. Band structure has been calculated within density functional theory with the use of PBE exchange-correlation functional. Histograms of metal-oxygen distances for equilibrium geometry have been constructed. Comparison of the used methods has been carried out and recommendation about their applicability for such problems was given. The single-particle wave functions and energies have been calculated. The bandgap was estimated. The band structure was plotted. It was shown that the method gives reliable results for spatial and band structure of Y3Al5O12 scintillation crystal. The results of this work can be used for improvement of characteristics of garnet scintillation crystals.

Robust band gap and half-metallicity in graphene with triangular perforations

Science.gov (United States)

Gregersen, Søren Schou; Power, Stephen R.; Jauho, Antti-Pekka

2016-06-01

Ideal graphene antidot lattices are predicted to show promising band gap behavior (i.e., EG≃500 meV) under carefully specified conditions. However, for the structures studied so far this behavior is critically dependent on superlattice geometry and is not robust against experimentally realistic disorders. Here we study a rectangular array of triangular antidots with zigzag edge geometries and show that their band gap behavior qualitatively differs from the standard behavior which is exhibited, e.g., by rectangular arrays of armchair-edged triangles. In the spin unpolarized case, zigzag-edged antidots give rise to large band gaps compared to armchair-edged antidots, irrespective of the rules which govern the existence of gaps in armchair-edged antidot lattices. In addition the zigzag-edged antidots appear more robust than armchair-edged antidots in the presence of geometrical disorder. The inclusion of spin polarization within a mean-field Hubbard approach gives rise to a large overall magnetic moment at each antidot due to the sublattice imbalance imposed by the triangular geometry. Half-metallic behavior arises from the formation of spin-split dispersive states near the Fermi energy, reducing the band gaps compared to the unpolarized case. This behavior is also found to be robust in the presence of disorder. Our results highlight the possibilities of using triangular perforations in graphene to open electronic band gaps in systems with experimentally realistic levels of disorder, and furthermore, of exploiting the strong spin dependence of the system for spintronic applications.

Search for negative U in the Ba1-xKxBi1-yPbyO3 system using constrained density-functional theory

International Nuclear Information System (INIS)

Vielsack, G.; Weber, W.

1996-01-01

Calculations using constrained density-functional theory have been carried out for the Ba 1-x K x Bi 1-y Pb y O 3 system, using a full-potential linearized-augmented-plane-wave method and employing fcc supercell geometries with two formula units. The results have been mapped onto Hubbard-type models in order to extract values of interaction parameters U at the Bi sites. Two different mapping procedures have been utilized. The first one is the standard method, based on the comparison of total-energy curvatures. The second method, proposed in the present work, relies on the analysis of single particle energies and yields much smaller numerical errors. For BaBiO 3 interaction parameters are obtained for the following models: (i) s and p orbitals at Bi and p orbitals at O sites. Here, U s =3.1±0.4 eV, U sp =1.4±0.2 eV, U p =2.2±0.4 eV are found, (ii) s(Bi) and p(O) orbitals, yielding U s =1.9±0.7 eV, and (iii) an effective one-band model, leading to U s =0.6±0.4 eV. Further studies have been performed for breathing distorted BaBiO 3 and for various Ba 1-x K x Bi 1-y Pb y O 3 alloys using virtual crystal approximations. The resulting U values are somewhat larger than for pure BaBiO 3 . Thus, in all cases, the values of Bi U parameters are found to be positive. There is no indication of a negative U of electronic origin. copyright 1996 The American Physical Society

Electronic structure of Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8} by DFT and QMC

Energy Technology Data Exchange (ETDEWEB)

Ghafari, Aliakbar; Janowitz, Christoph; Manzke, Recardo [Institute of Physics, Humboldt University of Berlin, Newtonstr. 15, D-12489 Berlin (Germany); Haghighi Mood, Kaveh [Dept. of Physics, Science and Research Branch (IAU), Tehran (Iran, Islamic Republic of)

2012-07-01

The electronic structure of high-T{sub c} cuprates superconductors (HTCS) is among the most interesting issues of condensed matter physics since their discovery by Bednorz and Mueller. It has been proven that the antiferromagnetic ground state of the parent compound of the HTCS is not accessible by using local density approximation (LDA) and generalized gradient approximation (GGA) as exchange-correlation energy functionals within density functional theory (DFT). Therefore, we calculated the electronic structure of Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8} by adding the Hubbard parameter to DFT(GGA+U) and quantum Monte Carlo (QMC) methods. The calculations have been performed by Wien2k and Casino codes for GGA+U and QMC, respectively.

Ab initio electronic band structure study of III-VI layered semiconductors

Science.gov (United States)

Olguín, Daniel; Rubio-Ponce, Alberto; Cantarero, Andrés

2013-08-01

We present a total energy study of the electronic properties of the rhombohedral γ-InSe, hexagonal ɛ-GaSe, and monoclinic GaTe layered compounds. The calculations have been done using the full potential linear augmented plane wave method, including spin-orbit interaction. The calculated valence bands of the three compounds compare well with angle resolved photoemission measurements and a discussion of the small discrepancies found has been given. The present calculations are also compared with recent and previous band structure calculations available in the literature for the three compounds. Finally, in order to improve the calculated band gap value we have used the recently proposed modified Becke-Johnson correction for the exchange-correlation potential.

A database for AVLIS-U method

International Nuclear Information System (INIS)

Vasaru, Gheorghe

2000-01-01

Uranium enrichment is a critical step in transforming natural uranium in nuclear fuel to produce energy. Enrichment accounts for approximately one third of the cost of nuclear fuel and about 10% of the total cost of the electricity generated. Atomic vapor processes work on principle of photo-ionization whereby a powerful laser is used to ionize particular atoms present in a vapor of uranium metal. The positively-charged 235 U ions are then attracted to a negatively-charged plate and collected. The main molecular processes which have been studied work on the principle of photo-dissociation of UF 6 to solid UF 5 , using tuned laser radiation as above. Any process using UF 6 fits that atomic process more readily within the conventional fuel cycle. These two new methods have been the focus of interest for some time. They promise lower energy inputs, lower capital costs and lower tails assays, hence significant economic advantages. The program of work included: - theoretical studies of photon-atom interaction, including the effects of hyperfine structure, magnetic field and cross section; - experimental work to find theoretically favorable transition between the levels in the atom and to measure relevant transition parameters using, initially, low density uranium vapor; - development of techniques for the precision tuning and stabilization of suitable lasers, obtaining the required band width, and amplifying the light to required power; - materials and technology related to high density vapor production; - theoretical and experimental work on the efficient separation of selectively generated ions from a vapor stream. A number of technique (sputtering, electron beam heating, etc.) have been used to produced suitable streams of uranium vapor. For AVLIS-U development, the following five areas of activity were focused on: - vapor production electron guns; - production of laser beams; - selective ionization of 235 U; - separation and collection of tails and product

Band structure and unconventional electronic topology of CoSi

Science.gov (United States)

Pshenay-Severin, D. A.; Ivanov, Y. V.; Burkov, A. A.; Burkov, A. T.

2018-04-01

Semimetals with certain crystal symmetries may possess unusual electronic structure topology, distinct from that of the conventional Weyl and Dirac semimetals. Characteristic property of these materials is the existence of band-touching points with multiple (higher than two-fold) degeneracy and nonzero Chern number. CoSi is a representative of this group of materials exhibiting the so-called ‘new fermions’. We report on an ab initio calculation of the electronic structure of CoSi using density functional methods, taking into account the spin-orbit interactions. The linearized \

Feasible and realiable ab initio atomistic modeling for nuclear waste management

Energy Technology Data Exchange (ETDEWEB)

Beridze, George

2016-07-01

The studies in this PhD dissertation focus on finding a computationally feasible ab initio methodology which would make the reliable first principle atomistic modeling of nuclear materials possible. Here we tested the performance of the different DFT functionals and the DFT-based methods that explicitly account for the electronic correlations, such as the DFT+U approach, for prediction of structural and thermochemical properties of lanthanide- and actinide-bearing materials. In the previous studies, the value of the Hubbard U parameter, required by the DFT+U method, was often guessed or empirically derived. We applied and extensively tested the recently developed ab initio methods such as the constrained local density approximation (cLDA) and the constrained random phase approximation (cRPA), to compute the Hubbard U parameter values from first principles, thus making the DFT+U method a real it ab initio parameter free approach. Our successful benchmarking studies of the parameter-free DFT+U method, for prediction of the structures and the reaction enthalpies of actinide- and lanthanide-bearing molecular compounds and solids indicate, that the linear response method (cLDA) provides a very good, and consistent with the cRPA prediction, estimate of the Hubbard U parameter. In particular, we found that the Hubbard U parameter value, which describes the strength of the on-site Coulomb repulsion between f-electrons, depends strongly on the oxidation state of the f-element, its local bonding environment and crystalline structure of the materials, which has never been considered in such detail before. We have shown, that the applied computational approach substantially, if not dramatically, reduces the error of the predicted reaction enthalpies making the accuracy of the prediction comparable with the uncertainty of the computational unfeasible, higher order methods of quantum chemistry, and experiments. The derived methodology resulted in various, already published

Feasible and realiable ab initio atomistic modeling for nuclear waste management

International Nuclear Information System (INIS)

Beridze, George

2016-01-01

The studies in this PhD dissertation focus on finding a computationally feasible ab initio methodology which would make the reliable first principle atomistic modeling of nuclear materials possible. Here we tested the performance of the different DFT functionals and the DFT-based methods that explicitly account for the electronic correlations, such as the DFT+U approach, for prediction of structural and thermochemical properties of lanthanide- and actinide-bearing materials. In the previous studies, the value of the Hubbard U parameter, required by the DFT+U method, was often guessed or empirically derived. We applied and extensively tested the recently developed ab initio methods such as the constrained local density approximation (cLDA) and the constrained random phase approximation (cRPA), to compute the Hubbard U parameter values from first principles, thus making the DFT+U method a real it ab initio parameter free approach. Our successful benchmarking studies of the parameter-free DFT+U method, for prediction of the structures and the reaction enthalpies of actinide- and lanthanide-bearing molecular compounds and solids indicate, that the linear response method (cLDA) provides a very good, and consistent with the cRPA prediction, estimate of the Hubbard U parameter. In particular, we found that the Hubbard U parameter value, which describes the strength of the on-site Coulomb repulsion between f-electrons, depends strongly on the oxidation state of the f-element, its local bonding environment and crystalline structure of the materials, which has never been considered in such detail before. We have shown, that the applied computational approach substantially, if not dramatically, reduces the error of the predicted reaction enthalpies making the accuracy of the prediction comparable with the uncertainty of the computational unfeasible, higher order methods of quantum chemistry, and experiments. The derived methodology resulted in various, already published

Numerical and Experimental Investigation of Stop-Bands in Finite and Infinite Periodic One-Dimensional Structures

DEFF Research Database (Denmark)

Domadiya, Parthkumar Gandalal; Manconi, Elisabetta; Vanali, Marcello

2016-01-01

Adding periodicity to structures leads to wavemode interaction, which generates pass- and stop-bands. The frequencies at which stop-bands occur are related to the periodic nature of the structure. Thus structural periodicity can be shaped in order to design vibro-acoustic filters for reducing...... method deals with the evaluation of a vibration level difference (VLD) in a finite periodic structure embedded within an infinite one-dimensional waveguide. This VLD is defined to predict the performance in terms of noise and vibration insulation of periodic cells embedded in an otherwise uniform...

U-shaped Relation between Prestimulus Alpha-band and Poststimulus Gamma-band Power in Temporal Tactile Perception in the Human Somatosensory Cortex.

Science.gov (United States)

Wittenberg, Marc André; Baumgarten, Thomas J; Schnitzler, Alfons; Lange, Joachim

2018-04-01

Neuronal oscillations are a ubiquitous phenomenon in the human nervous system. Alpha-band oscillations (8-12 Hz) have been shown to correlate negatively with attention and performance, whereas gamma-band oscillations (40-150 Hz) correlate positively. Here, we studied the relation between prestimulus alpha-band power and poststimulus gamma-band power in a suprathreshold tactile discrimination task. Participants received two electrical stimuli to their left index finger with different SOAs (0 msec, 100 msec, intermediate SOA, intermediate SOA ± 10 msec). The intermediate SOA was individually determined so that stimulation was bistable, and participants perceived one stimulus in half of the trials and two stimuli in the other half. We measured neuronal activity with magnetoencephalography (MEG). In trials with intermediate SOAs, behavioral performance correlated inversely with prestimulus alpha-band power but did not correlate with poststimulus gamma-band power. Poststimulus gamma-band power was high in trials with low and high prestimulus alpha-band power and low for intermediate prestimulus alpha-band power (i.e., U-shaped). We suggest that prestimulus alpha activity modulates poststimulus gamma activity and subsequent perception: (1) low prestimulus alpha-band power leads to high poststimulus gamma-band power, biasing perception such that two stimuli were perceived; (2) intermediate prestimulus alpha-band power leads to low gamma-band power (interpreted as inefficient stimulus processing), consequently, perception was not biased in either direction; and (3) high prestimulus alpha-band power leads to high poststimulus gamma-band power, biasing perception such that only one stimulus was perceived.

Hubbard pair cluster in the external fields. Studies of the magnetic properties

Science.gov (United States)

Balcerzak, T.; Szałowski, K.

2018-06-01

The magnetic properties of the two-site Hubbard cluster (dimer or pair), embedded in the external electric and magnetic fields and treated as the open system, are studied by means of the exact diagonalization of the Hamiltonian. The formalism of the grand canonical ensemble is adopted. The phase diagrams, on-site magnetizations, spin-spin correlations, mean occupation numbers and hopping energy are investigated and illustrated in figures. An influence of temperature, mean electron concentration, Coulomb U parameter and external fields on the quantities of interest is presented and discussed. In particular, the anomalous behaviour of the magnetization and correlation function vs. temperature near the critical magnetic field is found. Also, the effect of magnetization switching by the external fields is demonstrated.

Two-dimensional simulation of broad-band ferrite electromagnetic wave absorbers by using the FDTD method

Energy Technology Data Exchange (ETDEWEB)

Yoon, Hyun Jin; Kim, Dong Il [Korea Maritime University, Busan (Korea, Republic of)

2004-10-15

The purpose of this simulation study is to design and fabricate an electromagnetic (EM) wave absorber in order to develop a wide-band absorber. We have proposed and modeled a bird-eye-type and cutting-cone-type EM wave absorber by using the equivalent material constants method (EMCM), and we simulated them by using a finite-difference time-domain (FDTD) method. A two or a three-dimensional simulation would be desirable to analyze the EM wave absorber characteristics and to develop new structures. The two-dimensional FDTD simulation requires less computer resources than a three-dimensional simulation to consider the structural effects of the EM wave absorbers. The numerical simulation by using the FDTD method shows propagating EM waves in various types of periodic structure EM wave absorbers. Simultaneously, a Fourier analysis is used to characterize the input pulse and the reflected EM waves for ferrite absorbers with various structures. The results have a wide-band reflection-reducing characteristic. The validity of the proposed model was confirmed by comparing the two-dimensional simulation with the experimental results. The simulations were carried out in the frequency band from 30 MHz to 10 GHz.

Two-dimensional simulation of broad-band ferrite electromagnetic wave absorbers by using the FDTD method

International Nuclear Information System (INIS)

Yoon, Hyun Jin; Kim, Dong Il

2004-01-01

The purpose of this simulation study is to design and fabricate an electromagnetic (EM) wave absorber in order to develop a wide-band absorber. We have proposed and modeled a bird-eye-type and cutting-cone-type EM wave absorber by using the equivalent material constants method (EMCM), and we simulated them by using a finite-difference time-domain (FDTD) method. A two or a three-dimensional simulation would be desirable to analyze the EM wave absorber characteristics and to develop new structures. The two-dimensional FDTD simulation requires less computer resources than a three-dimensional simulation to consider the structural effects of the EM wave absorbers. The numerical simulation by using the FDTD method shows propagating EM waves in various types of periodic structure EM wave absorbers. Simultaneously, a Fourier analysis is used to characterize the input pulse and the reflected EM waves for ferrite absorbers with various structures. The results have a wide-band reflection-reducing characteristic. The validity of the proposed model was confirmed by comparing the two-dimensional simulation with the experimental results. The simulations were carried out in the frequency band from 30 MHz to 10 GHz.

Optimum design of band-gap beam structures

DEFF Research Database (Denmark)

Olhoff, Niels; Niu, Bin; Cheng, Gengdong

2012-01-01

The design of band-gap structures receives increasing attention for many applications in mitigation of undesirable vibration and noise emission levels. A band-gap structure usually consists of a periodic distribution of elastic materials or segments, where the propagation of waves is impeded...... or significantly suppressed for a range of external excitation frequencies. Maximization of the band-gap is therefore an obvious objective for optimum design. This problem is sometimes formulated by optimizing a parameterized design model which assumes multiple periodicity in the design. However, it is shown...... in the present paper that such an a priori assumption is not necessary since, in general, just the maximization of the gap between two consecutive natural frequencies leads to significant design periodicity. The aim of this paper is to maximize frequency gaps by shape optimization of transversely vibrating...

Fluctuations Magnetiques des Gaz D'electrons Bidimensionnels: Application AU Compose Supraconducteur LANTHANE(2-X) Strontium(x) Cuivre OXYGENE(4)

Science.gov (United States)

Benard, Pierre

Nous presentons une etude des fluctuations magnetiques de la phase normale de l'oxyde de cuivre supraconducteur La_{2-x}Sr _{x}CuO_4 . Le compose est modelise par le Hamiltonien de Hubbard bidimensionnel avec un terme de saut vers les deuxiemes voisins (modele tt'U). Le modele est etudie en utilisant l'approximation de la GRPA (Generalized Random Phase Approximation) et en incluant les effets de la renormalisation de l'interaction de Hubbard par les diagrammes de Brueckner-Kanamori. Dans l'approche presentee dans ce travail, les maximums du facteur de structure magnetique observes par les experiences de diffusion de neutrons sont associes aux anomalies 2k _{F} de reseau du facteur de structure des gaz d'electrons bidimensionnels sans interaction. Ces anomalies proviennent de la diffusion entre particules situees a des points de la surface de Fermi ou les vitesses de Fermi sont tangentes, et conduisent a des divergences dont la nature depend de la geometrie de la surface de Fermi au voisinage de ces points. Ces resultats sont ensuite appliques au modele tt'U, dont le modele de Hubbard usuel tU est un cas particulier. Dans la majorite des cas, les interactions ne determinent pas la position des maximums du facteur de structure. Le role de l'interaction est d'augmenter l'intensite des structures du facteur de structure magnetique associees a l'instabilite magnetique du systeme. Ces structures sont souvent deja presentes dans la partie imaginaire de la susceptibilite sans interaction. Le rapport d'intensite entre les maximums absolus et les autres structures du facteur de structure magnetique permet de determiner le rapport U_ {rn}/U_{c} qui mesure la proximite d'une instabilite magnetique. Le diagramme de phase est ensuite etudie afin de delimiter la plage de validite de l'approximation. Apres avoir discute des modes collectifs et de l'effet d'une partie imaginaire non-nulle de la self-energie, l'origine de l'echelle d'energie des fluctuations magnetiques est examinee

Phase competition in a one-dimensional three-orbital Hubbard-Holstein model

Science.gov (United States)

Li, Shaozhi; Tang, Yanfei; Maier, Thomas A.; Johnston, Steven

2018-05-01

We study the interplay between the electron-phonon (e -ph) and on-site electron-electron (e-e) interactions in a three-orbital Hubbard-Holstein model on an extended one-dimensional lattice using determinant quantum Monte Carlo. For weak e-e and e -ph interactions, we observe a competition between an orbital-selective Mott phase (OSMP) and a (multicomponent) charge-density-wave (CDW) insulating phase, with an intermediate metallic phase located between them. For large e-e and e -ph couplings, the OSMP and CDW phases persist, while the metallic phase develops short-range orbital correlations and becomes insulating when both the e-e and e -ph interactions are large but comparable. Many of our conclusions are in line with those drawn from a prior dynamical mean-field theory study of the two-orbital Hubbard-Holstein model [Phys. Rev. B 95, 121112(R) (2017), 10.1103/PhysRevB.95.121112] in infinite dimension, suggesting that the competition between the e -ph and e-e interactions in multiorbital Hubbard-Holstein models leads to rich physics, regardless of the dimension of the system.

Internal photoemission for photovoltaic using p-type Schottky barrier: Band structure dependence and theoretical efficiency limits

Science.gov (United States)

Shih, Ko-Han; Chang, Yin-Jung

2018-01-01

Solar energy conversion via internal photoemission (IPE) across a planar p-type Schottky junction is quantified for aluminum (Al) and copper (Cu) in the framework of direct transitions with non-constant matrix elements. Transition probabilities and k-resolved group velocities are obtained based on pseudo-wavefunction expansions and realistic band structures using the pseudopotential method. The k-resolved number of direct transitions, hole photocurrent density, quantum yield (QY), and the power conversion efficiency (PCE) under AM1.5G solar irradiance are subsequently calculated and analyzed. For Al, the parabolic and "parallel-band" effect along the U-W-K path significantly enhances the transition rate with final energies of holes mainly within 1.41 eV below the Fermi energy. For Cu, d-state hot holes mostly generated near the upper edge of 3d bands dominate the hole photocurrent and are weekly (strongly) dependent on the barrier height (metal film thickness). Hot holes produced in the 4s band behave just oppositely to their d-state counterparts. Non-constant matrix elements are shown to be necessary for calculations of transitions due to time-harmonic perturbation in Cu. Compared with Cu, Al-based IPE in p-type Schottky shows the highest PCE (QY) up to about 0.2673% (5.2410%) at ΦB = 0.95 eV (0.5 eV) and a film thickness of 11 nm (20 nm). It is predicted that metals with relatively dispersionless d bands (such as Cu) in most cases do not outperform metals with photon-accessible parallel bands (such as Al) in photon energy conversion using a planar p-type Schottky junction.

Phononic band gap structures as optimal designs

DEFF Research Database (Denmark)

Jensen, Jakob Søndergaard; Sigmund, Ole

2003-01-01

In this paper we use topology optimization to design phononic band gap structures. We consider 2D structures subjected to periodic loading and obtain the distribution of two materials with high contrast in material properties that gives the minimal vibrational response of the structure. Both in...

Low-lying Photoexcited States of a One-Dimensional Ionic Extended Hubbard Model

Science.gov (United States)

Yokoi, Kota; Maeshima, Nobuya; Hino, Ken-ichi

2017-10-01

We investigate the properties of low-lying photoexcited states of a one-dimensional (1D) ionic extended Hubbard model at half-filling. Numerical analysis by using the full and Lanczos diagonalization methods shows that, in the ionic phase, there exist low-lying photoexcited states below the charge transfer gap. As a result of comparison with numerical data for the 1D antiferromagnetic (AF) Heisenberg model, it was found that, for a small alternating potential Δ, these low-lying photoexcited states are spin excitations, which is consistent with a previous analytical study [Katsura et al., link ext-link-type="uri" xlink:href="https://doi.org/10.1103/PhysRevLett.103.177402" xlink:type="simple">Phys. Rev. Lett. 103, 177402 (2009)link>]. As Δ increases, the spectral intensity of the 1D ionic extended Hubbard model rapidly deviates from that of the 1D AF Heisenberg model and it is clarified that this deviation is due to the neutral-ionic domain wall, an elementary excitation near the neutral-ionic transition point.

Magnetic field dependence of conductivity and effective mass of carriers in a model of Mott-Hubbard material

Directory of Open Access Journals (Sweden)

L.Didukh

2005-01-01

Full Text Available The effect of external magnetic field h on a static conductivity of Mott-Hubbard material which is described by the model with correlated hopping of electrons has been investigated. By means of canonical transformation, the effective Hamiltonian is obtained which takes into account strong intra-site Coulomb repulsion and correlated hopping. Using a variant of generalized Hartree-Fock approximation the single-electron Green function and quasiparticle energy spectrum of the model have been calculated. The static conductivity σ has been calculated as a function of h, electron concentration n and temperature T. The correlated hopping is shown to cause the electron-hole asymmetry of transport properties of narrow band materials.

Design of an X-band accelerating structure using a newly developed structural optimization procedure

Energy Technology Data Exchange (ETDEWEB)

Huang, Xiaoxia [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Fang, Wencheng; Gu, Qiang [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); Zhao, Zhentang, E-mail: zhaozhentang@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); University of Chinese Academy of Sciences, Beijing 100049 (China)

2017-05-11

An X-band high gradient accelerating structure is a challenging technology for implementation in advanced electron linear accelerator facilities. The present work discusses the design of an X-band accelerating structure for dedicated application to a compact hard X-ray free electron laser facility at the Shanghai Institute of Applied Physics, and numerous design optimizations are conducted with consideration for radio frequency (RF) breakdown, RF efficiency, short-range wakefields, and dipole/quadrupole field modes, to ensure good beam quality and a high accelerating gradient. The designed X-band accelerating structure is a constant gradient structure with a 4π/5 operating mode and input and output dual-feed couplers in a racetrack shape. The design process employs a newly developed effective optimization procedure for optimization of the X-band accelerating structure. In addition, the specific design of couplers providing high beam quality by eliminating dipole field components and reducing quadrupole field components is discussed in detail.

Electronic structure of PrBa2Cu3O7 within LSDA+U: Different self-consistent solutions

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M R Mohammadizadeh

2009-08-01

Full Text Available  Based on the density functional theory and using the full-potential linearized augmented-plane-waves method the electronic structure of PrBa2Cu3O7 (Pr123 system was calculated. The rotationally invariant local spin density approximation plus Hubbard parameter U was employed for Pr(4f orbitals. One self-consistent solution more stable than the previous solution, which has been proposed by Liechtenstein and Mazin (LM, was found. In contrast to the LM solution, it can explain the results of the 17O NMR spectroscopy study of nonsuperconducting Pr123 samples. This new solution favors the suggestion that the pure Pr123 samples should be intrinsically superconductor and metal similar to the other RBa2Cu3O7 (R=Y or a rare earth element samples. The imperfections cause the superconducting holes are transferred to the nonsuperconducting hole states around the high-symmetry (π/a, π/b, kz line in the Brillouin zone and so, superconductivity is suppressed in the conventional samples. It predicts that the superconducting 2pσ holes in the O2 sites of nonsuperconducting Pr123 samples should be depleted and the ones in the O3 sites should be almost unchanged .

Electronic band structure, optical, dynamical and thermodynamic properties of cesium chloride (CsCl from first-principles

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Bingol Suat

2015-01-01

Full Text Available The geometric structural optimization, electronic band structure, total density of states for valence electrons, density of states for phonons, optical, dynamical, and thermodynamical features of cesium chloride have been investigated by linearized augmented plane wave method using the density functional theory under the generalized gradient approximation. Ground state properties of cesium chloride are studied. The calculated ground state properties are consistent with experimental results. Calculated band structure indicates that the cesium chloride structure has an indirect band gap value of 5.46 eV and is an insulator. From the obtained phonon spectra, the cesium chloride structure is dynamically stable along the various directions in the Brillouin zone. Temperature dependent thermodynamic properties are studied using the harmonic approximation model.

Electronic structure of Ag8GeS6

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D.I. Bletskan

2017-04-01

Full Text Available For the first time, the energy band structure, total and partial densities of states of Ag8GeS6 crystal were calculated using the ab initio density functional method in LDA and LDA+U approximations. Argyrodite is direct-gap semiconductor with the calculated band gap width Egd = 1.46 eV in the LDA+U approximation. The valence band of argyrodite contains four energy separated groups of occupied subzones. The unique feature of electron-energy structure of Ag8GeS6 crystal is the energy overlapping between the occupied d-states of Ag atoms and the delocalized valence p-states of S atoms in relatively close proximity to the valence band top.

Band structures of phononic crystal composed of lattices with different periodic constants

International Nuclear Information System (INIS)

Hu, Jia-Guang; Xu, Wen

2014-01-01

With a square lattice mercury and water system being as the model, the band structures of nesting and compound phononic crystals with two different lattice constants were investigated using the method of the supercell plane wave expansion. It was observed that large band gaps can be achieved in low frequency regions by adjusting one of the lattice constants. Meanwhile, effects similar to interstitial impurity defects can be achieved with the increase of lattice constant of the phononic crystal. The corresponding defect modes can be stimulated in band gaps. The larger the lattice constant, the stronger the localization effect of defect modes on the wave. In addition, the change of the filling fraction of impurity exerts great influence on the frequency and localization of defect modes. Furthermore, the change of the position of impurity has notable influence on the frequency of defect modes and their localization. However, the geometry structure and orientation of impurity have little effect on the frequency of defect modes and their localization in the band gap.

Fourier-accelerated Langevin simulation of the frustrated XY model and simulation of the spinless and spin one-half Hubbard model

International Nuclear Information System (INIS)

Scheinine, A.L.

1992-01-01

The frustrated XY model was studied on a lattice, primarily to test Fourier transform acceleration technique for a phase transition having more field structure than just spinwaves and vortices. Also, the spinless Hubbard model without hopping was simulated using continuous variables for the auxiliary field that mediates coupling between fermions. Finally, spin one-half Hubbard model was studied with a technique that sampled the fermion occupation configurations. The frustrated two-dimensional XY model was simulated using the Langevin equation with Fourier transform acceleration. Speedup due to Fourier acceleration was measured for frustration one-half at the transition temperature. The unfrustrated XY model was also studied. For the frustrated case, only long-distance spin correlation and the autocorrelation of the spin showed significant speedup. The frustrated case has Ising-like domains. It was found that Fourier acceleration speeds the evolution of spinwaves but has negligible effect on the Ising-like domains. In the Hubbard model, fermion determinant weight factor in the partition function changes sign, causing large statistical fluctuations of observables. A technique was found for sampling configuration space using continuous auxiliary fields, despite energy barriers where the fermion determinant changes sign. For two-dimensional spinless Hubbard model with no hopping, an exact solution was found for a 4 x 4 lattice; which could be compared to numerical simulations. The sign problem remained, and was found to be related to the sign problem encountered when a discrete variable is used for the auxiliary field. For spin one-half Hubbard model, a Monte Carlo simulation was done in which the fermion occupation configurations were varied. Rather than integrate-out the fermions and make a numerical estimate of the sum over the auxiliary field, the auxiliary field was integrated-out and a numerical estimate was made of the sum over fermion configurations

Band excitation method applicable to scanning probe microscopy

Science.gov (United States)

Jesse, Stephen [Knoxville, TN; Kalinin, Sergei V [Knoxville, TN

2010-08-17

Methods and apparatus are described for scanning probe microscopy. A method includes generating a band excitation (BE) signal having finite and predefined amplitude and phase spectrum in at least a first predefined frequency band; exciting a probe using the band excitation signal; obtaining data by measuring a response of the probe in at least a second predefined frequency band; and extracting at least one relevant dynamic parameter of the response of the probe in a predefined range including analyzing the obtained data. The BE signal can be synthesized prior to imaging (static band excitation), or adjusted at each pixel or spectroscopy step to accommodate changes in sample properties (adaptive band excitation). An apparatus includes a band excitation signal generator; a probe coupled to the band excitation signal generator; a detector coupled to the probe; and a relevant dynamic parameter extractor component coupled to the detector, the relevant dynamic parameter extractor including a processor that performs a mathematical transform selected from the group consisting of an integral transform and a discrete transform.

Location of the valence band maximum in the band structure of anisotropic 1 T'-ReSe2

Science.gov (United States)

Eickholt, P.; Noky, J.; Schwier, E. F.; Shimada, K.; Miyamoto, K.; Okuda, T.; Datzer, C.; Drüppel, M.; Krüger, P.; Rohlfing, M.; Donath, M.

2018-04-01

Transition-metal dichalcogenides (TMDCs) are a focus of current research due to their fascinating optical and electronic properties with possible technical applications. ReSe2 is an interesting material of the TMDC family, with unique anisotropic properties originating from its distorted 1 T structure (1 T '). To develop a fundamental understanding of the optical and electric properties, we studied the underlying electronic structure with angle-resolved photoemission (ARPES) as well as band-structure calculations within the density functional theory (DFT)-local density approximation (LDA) and GdW approximations. We identified the Γ ¯M¯1 direction, which is perpendicular to the a axis, as a distinct direction in k space with the smallest bandwidth of the highest valence band. Using photon-energy-dependent ARPES, two valence band maxima are identified within experimental limits of about 50 meV: one at the high-symmetry point Z , and a second one at a non-high-symmetry point in the Brillouin zone. Thus, the position in k space of the global valence band maximum is undecided experimentally. Theoretically, an indirect band gap is predicted on a DFT-LDA level, while quasiparticle corrections lead to a direct band gap at the Z point.

First-principles modeling of localized d states with the GW@LDA+U approach

Science.gov (United States)

Jiang, Hong; Gomez-Abal, Ricardo I.; Rinke, Patrick; Scheffler, Matthias

2010-07-01

First-principles modeling of systems with localized d states is currently a great challenge in condensed-matter physics. Density-functional theory in the standard local-density approximation (LDA) proves to be problematic. This can be partly overcome by including local Hubbard U corrections (LDA+U) but itinerant states are still treated on the LDA level. Many-body perturbation theory in the GW approach offers both a quasiparticle perspective (appropriate for itinerant states) and an exact treatment of exchange (appropriate for localized states), and is therefore promising for these systems. LDA+U has previously been viewed as an approximate GW scheme. We present here a derivation that is simpler and more general, starting from the static Coulomb-hole and screened exchange approximation to the GW self-energy. Following our previous work for f -electron systems [H. Jiang, R. I. Gomez-Abal, P. Rinke, and M. Scheffler, Phys. Rev. Lett. 102, 126403 (2009)10.1103/PhysRevLett.102.126403] we conduct a systematic investigation of the GW method based on LDA+U(GW@LDA+U) , as implemented in our recently developed all-electron GW code FHI-gap (Green’s function with augmented plane waves) for a series of prototypical d -electron systems: (1) ScN with empty d states, (2) ZnS with semicore d states, and (3) late transition-metal oxides (MnO, FeO, CoO, and NiO) with partially occupied d states. We show that for ZnS and ScN, the GW band gaps only weakly depend on U but for the other transition-metal oxides the dependence on U is as strong as in LDA+U . These different trends can be understood in terms of changes in the hybridization and screening. Our work demonstrates that GW@LDA+U with “physical” values of U provides a balanced and accurate description of both localized and itinerant states.

Mott-Hubbard transition and Anderson localization: A generalized dynamical mean-field theory approach

International Nuclear Information System (INIS)

Kuchinskii, E. Z.; Nekrasov, I. A.; Sadovskii, M. V.

2008-01-01

The DOS, the dynamic (optical) conductivity, and the phase diagram of a strongly correlated and strongly disordered paramagnetic Anderson-Hubbard model are analyzed within the generalized dynamical mean field theory (DMFT + Σ approximation). Strong correlations are taken into account by the DMFT, and disorder is taken into account via an appropriate generalization of the self-consistent theory of localization. The DMFT effective single-impurity problem is solved by a numerical renormalization group (NRG); we consider the three-dimensional system with a semielliptic DOS. The correlated metal, Mott insulator, and correlated Anderson insulator phases are identified via the evolution of the DOS and dynamic conductivity, demonstrating both the Mott-Hubbard and Anderson metal-insulator transition and allowing the construction of the complete zero-temperature phase diagram of the Anderson-Hubbard model. Rather unusual is the possibility of a disorder-induced Mott insulator-to-metal transition

Finite element method analysis of band gap and transmission of two-dimensional metallic photonic crystals at terahertz frequencies.

Science.gov (United States)

Degirmenci, Elif; Landais, Pascal

2013-10-20

Photonic band gap and transmission characteristics of 2D metallic photonic crystals at THz frequencies have been investigated using finite element method (FEM). Photonic crystals composed of metallic rods in air, in square and triangular lattice arrangements, are considered for transverse electric and transverse magnetic polarizations. The modes and band gap characteristics of metallic photonic crystal structure are investigated by solving the eigenvalue problem over a unit cell of the lattice using periodic boundary conditions. A photonic band gap diagram of dielectric photonic crystal in square lattice array is also considered and compared with well-known plane wave expansion results verifying our FEM approach. The photonic band gap designs for both dielectric and metallic photonic crystals are consistent with previous studies obtained by different methods. Perfect match is obtained between photonic band gap diagrams and transmission spectra of corresponding lattice structure.

Band structure of superlattice with δ-like potential

International Nuclear Information System (INIS)

Gashimzade, N.F.; Gashimzade, F.M.; Hajiev, A.T.

1993-08-01

Band structure of superlattice with δ-like potential has been calculated taking into account interaction of carriers of different kinds. Superlattices of semiconductors with degenerated valence band and zero-gap semiconductors have been considered. For the latter semimetal-semiconductor transition has been obtained. (author). 8 refs, 1 fig

Random-phase-approximation approach to optical and magnetic excitations in the two-dimensional multiband Hubbard model

International Nuclear Information System (INIS)

Yonemitsu, K.; Bishop, A.R.

1992-01-01

As a convenient qualitative approach to strongly correlated electronic systems, an inhomogeneous Hartree-Fock plus random-phase approximation is applied to response functions for the two-dimensional multiband Hubbard model for cuprate superconductors. A comparison of the results with those obtained by exact diagonalization by Wagner, Hanke, and Scalapino [Phys. Rev. B 43, 10 517 (1991)] shows that overall structures in optical and magnetic particle-hole excitation spectra are well reproduced by this method. This approach is computationally simple, retains conceptual clarity, and can be calibrated by comparison with exact results on small systems. Most importantly, it is easily extended to larger systems and straightforward to incorporate additional terms in the Hamiltonian, such as electron-phonon interactions, which may play a crucial role in high-temperature superconductivity

Band structure engineering in van der Waals heterostructures via dielectric screening: the GΔW method

DEFF Research Database (Denmark)

Winther, Kirsten Trøstrup; Thygesen, Kristian Sommer

2017-01-01

precise magnitude is non-trivial to predict because of the non-local nature of the screening in quasi-2D crystals. Moreover, the effect is not captured by effective single-particle methods such as density functional theory. Here we present an efficient and general method for calculating the band gap...

Band structural properties of MoS2 (molybdenite)

International Nuclear Information System (INIS)

Gupta, V.P.

1980-01-01

Semiconductivity and superconductivity in MoS 2 (molybdenite) can be understood in terms of the band structure of MoS 2 . The band structural properties of MoS 2 are presented here. The energy dependence of nsub(eff) and epsilon(infinity)sub(eff) is investigated. Using calculated values of nsub(eff) and epsilon(infinity)sub(eff), the Penn gap has been determined. The value thus obtained is shown to be in good agreement with the reflectivity data and also with the value obtained from the band structure. The Ravindra and Srivastava formula has been shown to give values for the isobaric temperature gradient of Esub(G)[(deltaEsub(G)/deltaT)sub(P)], which are in agreement with the experimental data, and the contribution to (deltaEsub(G)/deltaT)sub(P) due to the electron lattice interaction has been evaluated. In addition, the electronic polarizability has been calculated using a modified Lorentz-Lorenz relation. (author)

Graphene-insulator-semiconductor capacitors as superior test structures for photoelectric determination of semiconductor devices band diagrams

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K. Piskorski

2018-05-01

Full Text Available We report on the advantages of using Graphene-Insulator-Semiconductor (GIS instead of Metal-Insulator-Semiconductor (MIS structures in reliable and precise photoelectric determination of the band alignment at the semiconductor-insulator interface and of the insulator band gap determination. Due to the high transparency to light of the graphene gate in GIS structures large photocurrents due to emission of both electrons and holes from the substrate and negligible photocurrents due to emission of carriers from the gate can be obtained, which allows reliable determination of barrier heights for both electrons, Ee and holes, Eh from the semiconductor substrate. Knowing the values of both Ee and Eh allows direct determination of the insulator band gap EG(I. Photoelectric measurements were made of a series of Graphene-SiO2-Si structures and an example is shown of the results obtained in sequential measurements of the same structure giving the following barrier height values: Ee = 4.34 ± 0.01 eV and Eh = 4.70 ± 0.03 eV. Based on this result and results obtained for other structures in the series we conservatively estimate the maximum uncertainty of both barrier heights estimations at ± 0.05 eV. This sets the SiO2 band gap estimation at EG(I = 7.92 ± 0.1 eV. It is shown that widely different SiO2 band gap values were found by research groups using various determination methods. We hypothesize that these differences are due to different sensitivities of measurement methods used to the existence of the SiO2 valence band tail.

Graphene-insulator-semiconductor capacitors as superior test structures for photoelectric determination of semiconductor devices band diagrams

Science.gov (United States)

Piskorski, K.; Passi, V.; Ruhkopf, J.; Lemme, M. C.; Przewlocki, H. M.

2018-05-01

We report on the advantages of using Graphene-Insulator-Semiconductor (GIS) instead of Metal-Insulator-Semiconductor (MIS) structures in reliable and precise photoelectric determination of the band alignment at the semiconductor-insulator interface and of the insulator band gap determination. Due to the high transparency to light of the graphene gate in GIS structures large photocurrents due to emission of both electrons and holes from the substrate and negligible photocurrents due to emission of carriers from the gate can be obtained, which allows reliable determination of barrier heights for both electrons, Ee and holes, Eh from the semiconductor substrate. Knowing the values of both Ee and Eh allows direct determination of the insulator band gap EG(I). Photoelectric measurements were made of a series of Graphene-SiO2-Si structures and an example is shown of the results obtained in sequential measurements of the same structure giving the following barrier height values: Ee = 4.34 ± 0.01 eV and Eh = 4.70 ± 0.03 eV. Based on this result and results obtained for other structures in the series we conservatively estimate the maximum uncertainty of both barrier heights estimations at ± 0.05 eV. This sets the SiO2 band gap estimation at EG(I) = 7.92 ± 0.1 eV. It is shown that widely different SiO2 band gap values were found by research groups using various determination methods. We hypothesize that these differences are due to different sensitivities of measurement methods used to the existence of the SiO2 valence band tail.

Electronic band structures and optical properties of type-II superlattice photodetectors with interfacial effect.

Science.gov (United States)

Qiao, Peng-Fei; Mou, Shin; Chuang, Shun Lien

2012-01-30

The electronic band structures and optical properties of type-II superlattice (T2SL) photodetectors in the mid-infrared (IR) range are investigated. We formulate a rigorous band structure model using the 8-band k · p method to include the conduction and valence band mixing. After solving the 8 × 8 Hamiltonian and deriving explicitly the new momentum matrix elements in terms of envelope functions, optical transition rates are obtained through the Fermi's golden rule under various doping and injection conditions. Optical measurements on T2SL photodetectors are compared with our model and show good agreement. Our modeling results of quantum structures connect directly to the device-level design and simulation. The predicted doping effect is readily applicable to the optimization of photodetectors. We further include interfacial (IF) layers to study the significance of their effect. Optical properties of T2SLs are expected to have a large tunable range by controlling the thickness and material composition of the IF layers. Our model provides an efficient tool for the designs of novel photodetectors.

Structure, electronic and magnetic properties of Ca-doped chromium oxide studied by the DFT method

International Nuclear Information System (INIS)

Maldonado, Frank; Rivera, Richard; Stashans, Arvids

2012-01-01

Using first-principles density functional theory calculations within the generalised gradient approximation (GGA) as well as GGA+U method we study Ca-doped α-Cr 2 O 3 crystal. Structural, electronic and magnetic properties due to the singular impurity incorporation have been investigated and discussed in detail. Atomic shifts as well as computed Bader charges on atoms imply the importance of ionic nature in the atomic interactions in chromium oxide. The study improves our knowledge on how the crystalline lattice reacts on the presence of a Ca dopant. According to our research it is found that Ca impurity incorporation produces some local changes upon the electronic band structure of the material without occurrence of local states within the band-gap. It is found that Ca incorporation produces change in magnetic behaviour of the crystal: it becomes ferromagnetic.

Structure, electronic and magnetic properties of Ca-doped chromium oxide studied by the DFT method

Energy Technology Data Exchange (ETDEWEB)

Maldonado, Frank; Rivera, Richard [Grupo de Fisicoquimica de Materiales, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador); Stashans, Arvids, E-mail: arvids@utpl.edu.ec [Grupo de Fisicoquimica de Materiales, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)

2012-04-15

Using first-principles density functional theory calculations within the generalised gradient approximation (GGA) as well as GGA+U method we study Ca-doped {alpha}-Cr{sub 2}O{sub 3} crystal. Structural, electronic and magnetic properties due to the singular impurity incorporation have been investigated and discussed in detail. Atomic shifts as well as computed Bader charges on atoms imply the importance of ionic nature in the atomic interactions in chromium oxide. The study improves our knowledge on how the crystalline lattice reacts on the presence of a Ca dopant. According to our research it is found that Ca impurity incorporation produces some local changes upon the electronic band structure of the material without occurrence of local states within the band-gap. It is found that Ca incorporation produces change in magnetic behaviour of the crystal: it becomes ferromagnetic.

Stochastic mean-field theory: Method and application to the disordered Bose-Hubbard model at finite temperature and speckle disorder

International Nuclear Information System (INIS)

Bissbort, Ulf; Hofstetter, Walter; Thomale, Ronny

2010-01-01

We discuss the stochastic mean-field theory (SMFT) method, which is a new approach for describing disordered Bose systems in the thermodynamic limit including localization and dimensional effects. We explicate the method in detail and apply it to the disordered Bose-Hubbard model at finite temperature, with on-site box disorder, as well as experimentally relevant unbounded speckle disorder. We find that disorder-induced condensation and re-entrant behavior at constant filling are only possible at low temperatures, beyond the reach of current experiments [M. Pasienski, D. McKay, M. White, and B. DeMarco, e-print arXiv:0908.1182]. Including off-diagonal hopping disorder as well, we investigate its effect on the phase diagram in addition to pure on-site disorder. To make connection to present experiments on a quantitative level, we also combine SMFT with an LDA approach and obtain the condensate fraction in the presence of an external trapping potential.

Design of UWB Monopole Antenna with Dual Notched Bands Using One Modified Electromagnetic-Bandgap Structure

Science.gov (United States)

Xu, Ziqiang

2013-01-01

A modified electromagnetic-bandgap (M-EBG) structure and its application to planar monopole ultra-wideband (UWB) antenna are presented. The proposed M-EBG which comprises two strip patch and an edge-located via can perform dual notched bands. By properly designing and placing strip patch near the feedline, the proposed M-EBG not only possesses a simple structure and compact size but also exhibits good band rejection. Moreover, it is easy to tune the dual notched bands by altering the dimensions of the M-EBG. A demonstration antenna with dual band-notched characteristics is designed and fabricated to validate the proposed method. The results show that the proposed antenna can satisfy the requirements of VSWR WLAN) at 3.5 GHz and 5.5 GHz, respectively. PMID:24170984

Conductivite dans le modele de Hubbard bi-dimensionnel a faible couplage

Science.gov (United States)

Bergeron, Dominic

Le modele de Hubbard bi-dimensionnel (2D) est souvent considere comme le modele minimal pour les supraconducteurs a haute temperature critique a base d'oxyde de cuivre (SCHT). Sur un reseau carre, ce modele possede les phases qui sont communes a tous les SCHT, la phase antiferromagnetique, la phase supraconductrice et la phase dite du pseudogap. Il n'a pas de solution exacte, toutefois, plusieurs methodes approximatives permettent d'etudier ses proprietes de facon numerique. Les proprietes optiques et de transport sont bien connues dans les SCHT et sont donc de bonne candidates pour valider un modele theorique et aider a comprendre mieux la physique de ces materiaux. La presente these porte sur le calcul de ces proprietes pour le modele de Hubbard 2D a couplage faible ou intermediaire. La methode de calcul utilisee est l'approche auto-coherente a deux particules (ACDP), qui est non-perturbative et inclue l'effet des fluctuations de spin et de charge a toutes les longueurs d'onde. La derivation complete de l'expression de la conductivite dans l'approche ACDP est presentee. Cette expression contient ce qu'on appelle les corrections de vertex, qui tiennent compte des correlations entre quasi-particules. Pour rendre possible le calcul numerique de ces corrections, des algorithmes utilisant, entre autres, des transformees de Fourier rapides et des splines cubiques sont developpes. Les calculs sont faits pour le reseau carre avec sauts aux plus proches voisins autour du point critique antiferromagnetique. Aux dopages plus faibles que le point critique, la conductivite optique presente une bosse dans l'infrarouge moyen a basse temperature, tel qu'observe dans plusieurs SCHT. Dans la resistivite en fonction de la temperature, on trouve un comportement isolant dans le pseudogap lorsque les corrections de vertex sont negligees et metallique lorsqu'elles sont prises en compte. Pres du point critique, la resistivite est lineaire en T a basse temperature et devient

Complex layered materials and periodic electromagnetic band-gap structures: Concepts, characterizations, and applications

Science.gov (United States)

Mosallaei, Hossein

The main objective of this dissertation is to characterize and create insight into the electromagnetic performances of two classes of composite structures, namely, complex multi-layered media and periodic Electromagnetic Band-Gap (EBG) structures. The advanced and diversified computational techniques are applied to obtain their unique propagation characteristics and integrate the results into some novel applications. In the first part of this dissertation, the vector wave solution of Maxwell's equations is integrated with the Genetic Algorithm (GA) optimization method to provide a powerful technique for characterizing multi-layered materials, and obtaining their optimal designs. The developed method is successfully applied to determine the optimal composite coatings for Radar Cross Section (RCS) reduction of canonical structures. Both monostatic and bistatic scatterings are explored. A GA with hybrid planar/curved surface implementation is also introduced to efficiently obtain the optimal absorbing materials for curved structures. Furthermore, design optimization of the non-uniform Luneburg and 2-shell spherical lens antennas utilizing modal solution/GA-adaptive-cost function is presented. The lens antennas are effectively optimized for both high gain and suppressed grating lobes. The second part demonstrates the development of an advanced computational engine, which accurately computes the broadband characteristics of challenging periodic electromagnetic band-gap structures. This method utilizes the Finite Difference Time Domain (FDTD) technique with Periodic Boundary Condition/Perfectly Matched Layer (PBC/PML), which is efficiently integrated with the Prony scheme. The computational technique is successfully applied to characterize and present the unique propagation performances of different classes of periodic structures such as Frequency Selective Surfaces (FSS), Photonic Band-Gap (PBG) materials, and Left-Handed (LH) composite media. The results are

Photonic band edge assisted spontaneous emission enhancement from all Er3+ 1-D photonic band gap structure

Science.gov (United States)

Chiasera, A.; Meroni, C.; Varas, S.; Valligatla, S.; Scotognella, F.; Boucher, Y. G.; Lukowiak, A.; Zur, L.; Righini, G. C.; Ferrari, M.

2018-06-01

All Er3+ doped dielectric 1-D Photonic Band Gap Structure was fabricated by rf-sputtering technique. The structure was constituted by of twenty pairs of SiO2/TiO2 alternated layers doped with Er3+ ions. The scanning electron microscopy was used to check the morphology of the structure. Transmission measurements put in evidence the stop band in the range 1500 nm-1950 nm. The photoluminescence measurements were obtained by optically exciting the sample and detecting the emitted light in the 1.5 μm region at different detection angles. Luminescence spectra and luminescence decay curves put in evidence that the presence of the stop band modify the emission features of the Er3+ ions.

Electronic band structure of TiFese2 in ferromagnetic phase

International Nuclear Information System (INIS)

Jahangirli, Z.A.; Mimura, K.; Shim, Y.; Mamedov, N.T.; Wakita, K.; Orudzhev, G.S.; Jahangirli, Z.A.

2011-01-01

Electronic band structure of crystalline TiFeSe 2 has been calculated using full-potential method of Linear Augmented Plane Wave (LAPW) in density-functional approach with exchange-correlation potential taken in Generalized Gradient Approximation (GGA). The chemical bond in TiFeSe 2 is shown to be metallic because energies of 3d-electrons localized at iron atoms are close to Fermi energy level

Electronic structure and metallization of cubic GdH{sub 3} under pressure: Ab initio many-body GW calculations

Energy Technology Data Exchange (ETDEWEB)

Kong, Bo, E-mail: kong79@yeah.net, E-mail: yachao.zhang@pku.edu.cn [School of Physics and Electronic Sciences, Guizhou Education University, Guiyang 550018 (China); Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018 (China); Zhang, Yachao, E-mail: kong79@yeah.net, E-mail: yachao.zhang@pku.edu.cn [Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018 (China)

2016-07-07

The electronic structures of the cubic GdH{sub 3} are extensively investigated using the ab initio many-body GW calculations treating the Gd 4f electrons either in the core (4f-core) or in the valence states (4f-val). Different degrees of quasiparticle (QP) self-consistent calculations with the different starting points are used to correct the failures of the GGA/GGA + U/HSE03 calculations. In the 4f-core case, GGA + G{sub 0}W{sub 0} calculations give a fundamental band gap of 1.72 eV, while GGA+ GW{sub 0} or GGA + GW calculations present a larger band gap. In the 4f-val case, the nonlocal exchange-correlation (xc) functional HSE03 can account much better for the strong localization of the 4f states than the semilocal or Hubbard U corrected xc functional in the Kohn–Sham equation. We show that the fundamental gap of the antiferromagnetic (AFM) or ferromagnetic (FM) GdH{sub 3} can be opened up by solving the QP equation with improved starting point of eigenvalues and wave functions given by HSE03. The HSE03 + G{sub 0}W{sub 0} calculations present a fundamental band gap of 2.73 eV in the AFM configuration, and the results of the corresponding GW{sub 0} and GW calculations are 2.89 and 3.03 eV, respectively. In general, for the cubic structure, the fundamental gap from G{sub 0}W{sub 0} calculations in the 4f-core case is the closest to the real result. By G{sub 0}W{sub 0} calculations in the 4f-core case, we find that H or Gd defects can strongly affect the band structure, especially the H defects. We explain the mechanism in terms of the possible electron correlation on the hydrogen site. Under compression, the insulator-to-metal transition in the cubic GdH{sub 3} occurs around 40 GPa, which might be a satisfied prediction.

Paper-based inkjet-printed tri-band U-slot monopole antenna for wireless applications

KAUST Repository

Abutarboush, Hattan

2012-01-01

Realization of a U-slot tri-band monopole antenna on a low-cost paper substrate using inkjet-printed technology is presented for the first time. The U-shaped slot is optimized to enhance the bandwidth and to achieve tri-band operation of 1.57, 3.2, and 5 GHz with measured impedance bandwidths of 3.21%, 28.1%, and 36%, respectively. The antenna is fabricated through a metallic nanoparticle ink on a standard commercial paper. Thus, the antenna can be used to cover the GPS, WiMAX, HiperLAN/2, and WLAN. The antenna has a compact size of 12 × 37.3 × 0.44 mm3 , leaving enough space for the driving electronics on the paper substrate. The impedance bandwidth, current distributions, radiation patterns, gain, and efficiency of the antenna have been studied through computer simulations and measurements. © 2002-2011 IEEE.

Lyman Break Galaxies in the Hubble Ultra Deep Field through Deep U-Band Imaging

Science.gov (United States)

Rafelski, Marc; Wolfe, A. M.; Cooke, J.; Chen, H. W.; Armandroff, T. E.; Wirth, G. D.

2009-12-01

We introduce an extremely deep U-band image taken of the Hubble Ultra Deep Field (HUDF), with a one sigma depth of 30.7 mag arcsec-2 and a detection limiting magnitude of 28 mag arcsec-2. The observations were carried out on the Keck I telescope using the LRIS-B detector. The U-band image substantially improves the accuracy of photometric redshift measurements of faint galaxies in the HUDF at z=[2.5,3.5]. The U-band for these galaxies is attenuated by lyman limit absorption, allowing for more reliable selections of candidate Lyman Break Galaxies (LBGs) than from photometric redshifts without U-band. We present a reliable sample of 300 LBGs at z=[2.5,3.5] in the HUDF. Accurate redshifts of faint galaxies at z=[2.5,3.5] are needed to obtain empirical constraints on the star formation efficiency of neutral gas at high redshift. Wolfe & Chen (2006) showed that the star formation rate (SFR) density in damped Ly-alpha absorption systems (DLAs) at z=[2.5,3.5] is significantly lower than predicted by the Kennicutt-Schmidt law for nearby galaxies. One caveat to this result that we wish to test is whether LBGs are embedded in DLAs. If in-situ star formation is occurring in DLAs, we would see it as extended low surface brightness emission around LBGs. We shall use the more accurate photometric redshifts to create a sample of LBGs around which we will look for extended emission in the more sensitive and higher resolution HUDF images. The absence of extended emission would put limits on the SFR density of DLAs associated with LBGs at high redshift. On the other hand, detection of faint emission on scales large compared to the bright LBG cores would indicate the presence of in situ star formation in those DLAs. Such gas would presumably fuel the higher star formation rates present in the LBG cores.

Phase diagram and re-entrant fermionic entanglement in a hybrid Ising-Hubbard ladder

Science.gov (United States)

Sousa, H. S.; Pereira, M. S. S.; de Oliveira, I. N.; Strečka, J.; Lyra, M. L.

2018-05-01

The degree of fermionic entanglement is examined in an exactly solvable Ising-Hubbard ladder, which involves interacting electrons on the ladder's rungs described by Hubbard dimers at half-filling on each rung, accounting for intrarung hopping and Coulomb terms. The coupling between neighboring Hubbard dimers is assumed to have an Ising-like nature. The ground-state phase diagram consists of four distinct regions corresponding to the saturated paramagnetic, the classical antiferromagnetic, the quantum antiferromagnetic, and the mixed classical-quantum phase. We have exactly computed the fermionic concurrence, which measures the degree of quantum entanglement between the pair of electrons on the ladder rungs. The effects of the hopping amplitude, the Coulomb term, temperature, and magnetic fields on the fermionic entanglement are explored in detail. It is shown that the fermionic concurrence displays a re-entrant behavior when quantum entanglement is being generated at moderate temperatures above the classical saturated paramagnetic ground state.

Influence of the aggregate state on band structure and optical properties of C60 computed with different methods

Science.gov (United States)

Pal, Amrita; Arabnejad, Saeid; Yamashita, Koichi; Manzhos, Sergei

2018-05-01

C60 and C60 based molecules are efficient acceptors and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initio methods, those of solid C60, specifically its optical absorption properties, are not. We present a combined density functional theory-Density Functional Tight Binding (DFTB) study of the effect of solid state packing on the band structure and optical absorption of C60. The valence and conduction band edge energies of solid C60 differ on the order of 0.1 eV from single molecule frontier orbital energies. We show that calculations of optical properties using linear response time dependent-DFT(B) or the imaginary part of the dielectric constant (dipole approximation) can result in unrealistically large redshifts in the presence of intermolecular interactions compared to available experimental data. We show that optical spectra computed from the frequency-dependent real polarizability can better reproduce the effect of C60 aggregation on optical absorption, specifically with a generalized gradient approximation functional, and may be more suited to study effects of molecular aggregation.

The 3 micron ice band

International Nuclear Information System (INIS)

Greenberg, J.M.; Bult, C.E.P.M. van de

1984-01-01

Ever since it was proposed that H 2 O could be a dominant constituent of interstellar grains, its detection, or lack thereof, has played a large role in theories of grains and their evolution. It now appears possible to provide a basic theoretical structure for the evolution of grains in molecular clouds based on current observational evidence and laboratory experiments on the ice band. Both band strengths and shapes can be reasonably predicted by grain models. (U.K.)

Design of UWB Monopole Antenna with Dual Notched Bands Using One Modified Electromagnetic-Bandgap Structure

Directory of Open Access Journals (Sweden)

Hao Liu

2013-01-01

Full Text Available A modified electromagnetic-bandgap (M-EBG structure and its application to planar monopole ultra-wideband (UWB antenna are presented. The proposed M-EBG which comprises two strip patch and an edge-located via can perform dual notched bands. By properly designing and placing strip patch near the feedline, the proposed M-EBG not only possesses a simple structure and compact size but also exhibits good band rejection. Moreover, it is easy to tune the dual notched bands by altering the dimensions of the M-EBG. A demonstration antenna with dual band-notched characteristics is designed and fabricated to validate the proposed method. The results show that the proposed antenna can satisfy the requirements of VSWR < 2 over UWB 3.1–10.6 GHz, except for the rejected bands of the world interoperability for microwave access (WiMAX and the wireless local area network (WLAN at 3.5 GHz and 5.5 GHz, respectively.

Magnon edge states in the hardcore- Bose-Hubbard model.