Valence-band splitting energies in wurtzite InP nanowires: Photoluminescence spectroscopy and ab initio calculations

Science.gov (United States)

Gadret, E. G.; Dias, G. O.; Dacal, L. C. O.; de Lima, M. M., Jr.; Ruffo, C. V. R. S.; Iikawa, F.; Brasil, M. J. S. P.; Chiaramonte, T.; Cotta, M. A.; Tizei, L. H. G.; Ugarte, D.; Cantarero, A.

2010-09-01

We investigated experimentally and theoretically the valence-band structure of wurtzite InP nanowires. The wurtzite phase, which usually is not stable for III-V phosphide compounds, has been observed in InP nanowires. We present results on the electronic properties of these nanowires using the photoluminescence excitation technique. Spectra from an ensemble of nanowires show three clear absorption edges separated by 44 meV and 143 meV, respectively. The band edges are attributed to excitonic absorptions involving three distinct valence-bands labeled: A, B, and C. Theoretical results based on “ab initio” calculation gives corresponding valence-band energy separations of 50 meV and 200 meV, respectively, which are in good agreement with the experimental results.

Seniority Number in Valence Bond Theory.

Science.gov (United States)

Chen, Zhenhua; Zhou, Chen; Wu, Wei

2015-09-08

In this work, a hierarchy of valence bond (VB) methods based on the concept of seniority number, defined as the number of singly occupied orbitals in a determinant or an orbital configuration, is proposed and applied to the studies of the potential energy curves (PECs) of H8, N2, and C2 molecules. It is found that the seniority-based VB expansion converges more rapidly toward the full configuration interaction (FCI) or complete active space self-consistent field (CASSCF) limit and produces more accurate PECs with smaller nonparallelity errors than its molecular orbital (MO) theory-based analogue. Test results reveal that the nonorthogonal orbital-based VB theory provides a reverse but more efficient way to truncate the complete active Hilbert space by seniority numbers.

Valence Band Structure of InAs1-xBix and InSb1-xBix Alloy Semiconductors Calculated Using Valence Band Anticrossing Model

Directory of Open Access Journals (Sweden)

D. P. Samajdar

2014-01-01

Full Text Available The valence band anticrossing model has been used to calculate the heavy/light hole and spin-orbit split-off energies in InAs1-xBix and InSb1-xBix alloy systems. It is found that both the heavy/light hole, and spin-orbit split E+ levels move upwards in energy with an increase in Bi content in the alloy, whereas the split E− energy for the holes shows a reverse trend. The model is also used to calculate the reduction of band gap energy with an increase in Bi mole fraction. The calculated values of band gap variation agree well with the available experimental data.

Relaxation and cross section effects in valence band photoemission spectroscopy

International Nuclear Information System (INIS)

McFeely, F.R.

1976-09-01

Various problems relating to the interpretation of valence band x-ray photoemission (XPS) spectra of solids are discussed. The experiments and calculations reported herein deal with the following questions: (1) To what extent do many-body effects manifest themselves in an XPS valence band spectrum, and thus invalidate a direct comparison between the photoemission energy distribution, I(E), and the density of states, N(E), calculated on the basis of ground-state one-electron theory. (2) The effect of the binding-energy-dependent photoemission cross section on I(E) at XPS energies. (3) In favorable cases indicated by (1) and (2) we examine the effect of the interaction of the crystal field with the apparent spin-orbit splittings of core levels observed in XPS spectra. (4) The use of tight binding band structure calculations to parameterize the electronic band structure from XPS and other data is described. (5) The use of high energy angle-resolved photoemission on oriented single crystals to gain orbital symmetry information is discussed. (6) The evolution of the shape of the photoemission energy distribution (of polycrystalline Cu) as a function of photon energy from 50 less than or equal h ω less than or equal 175 is discussed

Band width and multiple-angle valence-state mapping of diamond

International Nuclear Information System (INIS)

Jimenez, I.; Terminello, L.J.; Sutherland, D.G.J.

1997-01-01

The band width may be considered the single most important parameter characterizing the electronic structure of a solid. The ratio of band width and Coulomb repulsion determines how correlated or delocalized an electron system is. Some of the most interesting solids straddle the boundary between localized and delocalized, e.g. the high-temperature superconductors. The bulk of the band calculations available today is based on local density functional (DF) theory. Even though the Kohn-Sham eigenvalues from that theory do not represent the outcome of a band-mapping experiment, they are remarkably similar to the bands mapped via photoemission. Strictly speaking, one should use an excited state calculation that takes the solid's many-body screening response to the hole created in photoemission into account. Diamond is a useful prototype semiconductor because of its low atomic number and large band width, which has made it a long-time favorite for testing band theory. Yet, the two experimental values of the band width of diamond have error bars of ±1 eV and differ by 3.2 eV. To obtain an accurate valence band width for diamond, the authors use a band-mapping method that collects momentum distributions instead of the usual energy distributions. This method has undergone extensive experimental and theoretical tests in determining the band width of lithium fluoride. An efficient, imaging photoelectron spectrometer is coupled with a state-of-the-art undulator beam line at the Advanced Light Source to allow collection of a large number of data sets. Since it takes only a few seconds to take a picture of the photoelectrons emitted into a 84 degrees cone, the authors can use photon energies as high as 350 eV where the cross section for photoemission from the valence band is already quite low, but the emitted photoelectrons behave free-electron-like. This make its much easier to locate the origin of the inter-band transitions in momentum space

Band width and multiple-angle valence-state mapping of diamond

Energy Technology Data Exchange (ETDEWEB)

Jimenez, I.; Terminello, L.J.; Sutherland, D.G.J. [Lawrence Berkeley National Lab., CA (United States)] [and others

1997-04-01

The band width may be considered the single most important parameter characterizing the electronic structure of a solid. The ratio of band width and Coulomb repulsion determines how correlated or delocalized an electron system is. Some of the most interesting solids straddle the boundary between localized and delocalized, e.g. the high-temperature superconductors. The bulk of the band calculations available today is based on local density functional (DF) theory. Even though the Kohn-Sham eigenvalues from that theory do not represent the outcome of a band-mapping experiment, they are remarkably similar to the bands mapped via photoemission. Strictly speaking, one should use an excited state calculation that takes the solid`s many-body screening response to the hole created in photoemission into account. Diamond is a useful prototype semiconductor because of its low atomic number and large band width, which has made it a long-time favorite for testing band theory. Yet, the two experimental values of the band width of diamond have error bars of {+-}1 eV and differ by 3.2 eV. To obtain an accurate valence band width for diamond, the authors use a band-mapping method that collects momentum distributions instead of the usual energy distributions. This method has undergone extensive experimental and theoretical tests in determining the band width of lithium fluoride. An efficient, imaging photoelectron spectrometer is coupled with a state-of-the-art undulator beam line at the Advanced Light Source to allow collection of a large number of data sets. Since it takes only a few seconds to take a picture of the photoelectrons emitted into a 84{degrees} cone, the authors can use photon energies as high as 350 eV where the cross section for photoemission from the valence band is already quite low, but the emitted photoelectrons behave free-electron-like. This make its much easier to locate the origin of the inter-band transitions in momentum space.

Determination of valence band parameters in ZnTe

Energy Technology Data Exchange (ETDEWEB)

Froehlich, D.; Noethe, A.; Reimann, K. (Duesseldorf Univ. (Germany, F.R.). Physikalisches Inst. - Lehrstuhl 2)

1984-10-01

The fine structure of the 2P exciton in ZnTe is studied by two-photon-absorption. The energy splitting into four states, caused by the envelope-hole coupling, allows the determination of the Luttinger parameters ..gamma../sub 2/ and ..gamma../sub 3/, which describe the complex valence band. ..gamma../sub 2/ = 0.8 and ..gamma../sub 3/ = 1.7 are obtained. These values are compared to results of other experiments mainly on 1S excitons.

Optical verification of the valence band structure of cadmium arsenide

NARCIS (Netherlands)

Gelten, M.J.; Es, van C.M.; Blom, F.A.P.; Jongeneelen, J.W.F.

1980-01-01

Optical absorption measurements were performed on thin single crystalline samples of Cd3As2 at temperatures of 300 K and 10 K. At low temperature the interband absorption coefficient shows clearly two steps due to direct transitions from the heavy hole and light hole valence bands to the conduction

Accounting for many-body correlation effects in the calculation of the valence band photoelectron emission spectra of ferromagnets

International Nuclear Information System (INIS)

Minar, J.; Chadov, S.; Ebert, H.; Chioncel, L.; Lichtenstein, A.; De Nadai, C.; Brookes, N.B.

2005-01-01

The influence of dynamical correlation effects on the valence band photoelectron emission of ferromagnetic Fe, Co and Ni has been investigated. Angle-resolved as well as angle-integrated valence band photoelectron emission spectra were calculated on the basis of the one-particle Green's function, which was obtained by using the fully relativistic Korringa-Kohn-Rostoker method. The correlation effects have been included in terms of the electronic self-energy which was calculated self-consistently within Dynamical Mean-Field Theory (DMFT). In addition a theoretical approach to calculate high-energy angle-resolved valence band photoelectron emission spectra is presented

Auger electron emission initiated by the creation of valence-band holes in graphene by positron annihilation.

Science.gov (United States)

Chirayath, V A; Callewaert, V; Fairchild, A J; Chrysler, M D; Gladen, R W; Mcdonald, A D; Imam, S K; Shastry, K; Koymen, A R; Saniz, R; Barbiellini, B; Rajeshwar, K; Partoens, B; Weiss, A H

2017-07-13

Auger processes involving the filling of holes in the valence band are thought to make important contributions to the low-energy photoelectron and secondary electron spectrum from many solids. However, measurements of the energy spectrum and the efficiency with which electrons are emitted in this process remain elusive due to a large unrelated background resulting from primary beam-induced secondary electrons. Here, we report the direct measurement of the energy spectra of electrons emitted from single layer graphene as a result of the decay of deep holes in the valence band. These measurements were made possible by eliminating competing backgrounds by employing low-energy positrons (holes by annihilation. Our experimental results, supported by theoretical calculations, indicate that between 80 and 100% of the deep valence-band holes in graphene are filled via an Auger transition.

Valence band structure of InAs(1-x)Bi(x) and InSb(1-x)Bi(x) alloy semiconductors calculated using valence band anticrossing model.

Science.gov (United States)

Samajdar, D P; Dhar, S

2014-01-01

The valence band anticrossing model has been used to calculate the heavy/light hole and spin-orbit split-off energies in InAs(1-x)Bi(x) and InSb(1-x)Bi(x) alloy systems. It is found that both the heavy/light hole, and spin-orbit split E + levels move upwards in energy with an increase in Bi content in the alloy, whereas the split E - energy for the holes shows a reverse trend. The model is also used to calculate the reduction of band gap energy with an increase in Bi mole fraction. The calculated values of band gap variation agree well with the available experimental data.

Valence Band Structure of InAs1−xBix and InSb1−xBix Alloy Semiconductors Calculated Using Valence Band Anticrossing Model

Science.gov (United States)

Samajdar, D. P.; Dhar, S.

2014-01-01

The valence band anticrossing model has been used to calculate the heavy/light hole and spin-orbit split-off energies in InAs1−xBix and InSb1−xBix alloy systems. It is found that both the heavy/light hole, and spin-orbit split E + levels move upwards in energy with an increase in Bi content in the alloy, whereas the split E − energy for the holes shows a reverse trend. The model is also used to calculate the reduction of band gap energy with an increase in Bi mole fraction. The calculated values of band gap variation agree well with the available experimental data. PMID:24592181

Spin-dependent electron-phonon coupling in the valence band of single-layer WS₂

DEFF Research Database (Denmark)

Hinsche, Nicki Frank; Ngankeu, Arlette S.; Guilloy, Kevin

2017-01-01

The absence of inversion symmetry leads to a strong spin-orbit splitting of the upper valence band of semiconducting single-layer transition-metal dichalchogenides such as MoS2 or WS2. This permits a direct comparison of the electron-phonon coupling strength in states that only differ by their spin....... Here, the electron-phonon coupling in the valence band maximum of single-layer WS2 is studied by first-principles calculations and angle-resolved photoemission. The coupling strength is found to be drastically different for the two spin-split branches, with calculated values of λK=0.0021 and 0.......40 for the upper and lower spin-split valence band of the freestanding layer, respectively. This difference is somewhat reduced when including scattering processes involving the Au(111) substrate present in the experiment but it remains significant, in good agreement with the experimental results....

Giant Cu 2p Resonances in CuO Valence-Band Photoemission

NARCIS (Netherlands)

Tjeng, L.H.; Chen, C.T.; Ghijsen, J.; Rudolf, P.; Sette, F.

1991-01-01

We report the observation of a giant resonance in the Cu 2p resonant-photoemission spectra of CuO. The study allows the unambiguous identification of the local Cu 3d8 configuration in the valence-band photoemission spectrum, providing conclusive evidence for the charge-transfer nature of the

The localized effect of the Bi level on the valence band in the dilute bismuth GaBixAs1-x alloy

Science.gov (United States)

Zhao, Chuan-Zhen; Zhu, Min-Min; Wang, Jun; Wang, Sha-Sha; Lu, Ke-Qing

2018-05-01

The research on the temperature dependence of the band gap energy of the dilute bismuth GaBixAs1-x alloy has been done. It is found that its temperature insensitiveness is due to the enhanced localized character of the valence band state and the small decrease of the temperature coefficient for the conduction band minimum (CBM). The enhanced localized character of the valence band state is the main factor. In order to describe the localized effect of the Bi levels on the valence band, the localized energy is introduced into the Varshni's equation. It is found that the effect of the localized Bi level on the valence band becomes strong with increasing Bi content. In addition, it is found that the pressure dependence of the band gap energy of GaBixAs1-x does not seem to be influenced by the localized Bi levels. It is due to two factors. One is that the pressure dependence of the band gap energy is mainly determined by the D CBM of GaBixAs1-x. The D CBM of GaBixAs1-x is not influenced by the localized Bi levels. The other is that the small variation of the pressure coefficient for the D valence band maximum (VBM) state of GaBixAs1-x can be cancelled by the variation of the pressure coefficient for the D CBM state of GaBixAs1-x.

Valence band offset of wurtzite InN/SrTiO3 heterojunction measured by x-ray photoelectron spectroscopy

Directory of Open Access Journals (Sweden)

Li Zhiwei

2011-01-01

Full Text Available Abstract The valence band offset (VBO of wurtzite indium nitride/strontium titanate (InN/SrTiO3 heterojunction has been directly measured by x-ray photoelectron spectroscopy. The VBO is determined to be 1.26 ± 0.23 eV and the conduction band offset is deduced to be 1.30 ± 0.23 eV, indicating the heterojunction has a type-I band alignment. The accurate determination of the valence and conduction band offsets paves a way to the applications of integrating InN with the functional oxide SrTiO3.

Kekulé-based Valence Bond Model.I. The Ground-state Properties of Conjugated π-Systems

Institute of Scientific and Technical Information of China (English)

LI,Shu-Hua(黎书华); MA,Jing(马晶); JIANG,Yuan-Sheng(江元生)

2002-01-01

The Kekulé-based valence bond ( VB ) method, in which the VB model is solved using covalent Kekulé structures as basis functions, is justified in the present work. This method is dimonstrated to provide satisfactory descriptions for resoance energies and bond ang lengths of benzenoid hydrocarbons, being in good agreement with SCF-MO and experimental results. In additicn, an alternative way of discyssing characters of localizedsubstructures within a polyclic benzenoid system is suggested based upon such sunokufied VB calculations. Finally,the symmetries of VB ground states for nonalternant conjugated systems are also illustrated to be obtainable through these calculations, presenting very useful information for understanding the chemical behaviors of some nonalternant conjugated molecules.

Tunneling emission of electrons from semiconductors' valence bands in high electric fields

International Nuclear Information System (INIS)

Kalganov, V. D.; Mileshkina, N. V.; Ostroumova, E. V.

2006-01-01

Tunneling emission currents of electrons from semiconductors to vacuum (needle-shaped GaAs photodetectors) and to a metal (silicon metal-insulator-semiconductor diodes with a tunneling-transparent insulator layer) are studied in high and ultrahigh electric fields. It is shown that, in semiconductors with the n-type conductivity, the major contribution to the emission current is made by the tunneling emission of electrons from the valence band of the semiconductor, rather than from the conduction band

Characterization of MBE-grown InAlN/GaN heterostructure valence band offsets with varying In composition

Energy Technology Data Exchange (ETDEWEB)

Jiao, Wenyuan, E-mail: wyjiaonju@gmail.com; Kong, Wei; Li, Jincheng; Kim, Tong-Ho; Brown, April S. [Department of Electrical and Computer Engineering, Duke University, Durham, NC, 27708 (United States); Collar, Kristen [Department of Physics, Duke University, Durham, NC, 27708 (United States); Losurdo, Maria [CNR-NANOTEC, Istituto di Nanotecnologia, via Orabona, 4-70126 Bari (Italy)

2016-03-15

Angle-resolved X-ray photoelectron spectroscopy (XPS) is used in this work to experimentally determine the valence band offsets of molecular beam epitaxy (MBE)-grown InAlN/GaN heterostructures with varying indium composition. We find that the internal electric field resulting from polarization must be taken into account when analyzing the XPS data. Valence band offsets of 0.12 eV for In{sub 0.18}Al{sub 0.82}N, 0.15 eV for In{sub 0.17}Al{sub 0.83}N, and 0.23 eV for In{sub 0.098}Al{sub 0.902}N with GaN are obtained. The results show that a compositional-depended bowing parameter is needed in order to estimate the valence band energies of InAlN as a function of composition in relation to those of the binary endpoints, AlN and InN.

Characterization of MBE-grown InAlN/GaN heterostructure valence band offsets with varying In composition

Directory of Open Access Journals (Sweden)

Wenyuan Jiao

2016-03-01

Full Text Available Angle-resolved X-ray photoelectron spectroscopy (XPS is used in this work to experimentally determine the valence band offsets of molecular beam epitaxy (MBE-grown InAlN/GaN heterostructures with varying indium composition. We find that the internal electric field resulting from polarization must be taken into account when analyzing the XPS data. Valence band offsets of 0.12 eV for In0.18Al0.82N, 0.15 eV for In0.17Al0.83N, and 0.23 eV for In0.098Al0.902N with GaN are obtained. The results show that a compositional-depended bowing parameter is needed in order to estimate the valence band energies of InAlN as a function of composition in relation to those of the binary endpoints, AlN and InN.

A Combined Theoretical and Experimental View on Valence and Conduction Band Densities of States of Lead Halide Perovskites

Science.gov (United States)

Kronik, Leeor; Endres, James; Egger, David A.; Kulbak, Michael; Kerner, Ross A.; Zhao, Lianfeng; Silver, Scott H.; Hodes, Gary; Rand, Barry P.; Cahen, David; Kahn, Antoine

We present results for the valence and conduction band density of states (DOS), measured via ultraviolet and inverse photoemission spectroscopies for three lead halide perovskites. Specifically, the DOS of MAPbI3, MAPbBr3, and CsPbBr3, grown on different substrates, are compared. Theoretical DOS, calculated via hybrid density functional theory and including spin-orbit coupling, are compared to experimental data. The agreement between experiment and theory, obtained after correcting the latter for quantitative discrepancies, leads to the identification of valence and conduction band spectral features. In particular, this comparison allows for precise determination of the energy position of the band edges, namely ionization energies and electron affinities of these materials. We find an unusually low DOS at the valence band maximum (VBM) of these systems, which confirms and generalizes previous findings of strong band dispersion and low DOS at the VBM of MAPbI3. This calls for special attention when using electron spectroscopy to determine the frontier electronic states of lead halide perovskites.

Optical gain and gain suppression of quantum-well lasers with valence band mixing

International Nuclear Information System (INIS)

Ahn, D.; Chuang, S.L.

1990-01-01

The effects of valence band mixing on the nonlinear gains of quantum-well lasers are studied theoretically. The authors' analysis is based on the multiband effective-mass theory and the density matrix formalism with intraband relaxation taken into account. The gain and the gain-suppression coefficient of a quantum-well laser are calculated from the complex optical susceptibility obtained by the density matrix formulation with the theoretical dipole moments obtained from the multiband effective-mass theory. The calculated gain spectrum shows that there are remarkable differences (both in peak amplitude and spectral shape) between our model with valence band mixing and the conventional parabolic band model. The shape of the gain spectrum calculated by the authors' model becomes more symmetric due to intraband relaxation together with nonparabolic energy dispersions and is closer to the experimental observations when compared with the conventional method using the parabolic band model and the multiband effective-mass calculation without intraband relaxation. Both give quite asymmetric gain spectra. Optical intensity in the GaAs active region is estimated by solving rate equations for the stationary states with nonlinear gain suppression. The authors calculate the mode gain for the resonant mode including the gain suppression, which results in spectral hole burning of the gain spectrum

Theory of two-photon absorption by exciton states in cubic semiconductors with degenerate valence bands

International Nuclear Information System (INIS)

Nguyen Ai Viet; Nguyen Toan Thang.

1987-06-01

The coefficient of the absorption of two polarized photons is calculated for direct band gap semiconductors with degenerate valence bands. Wannier-Mott exciton states are included in both the intermediate and final states. Numerical calculations are performed for ZnSe and are compared with Sondergeld's experimental and theoretical results. (author). 11 refs, 2 tabs

Aplicação de métodos de calibração multivariada para a determinação simultânea de riboflavina (VB2, tiamina (VB1, piridoxina (VB6 e nicotinamida (VPP UV spectrophotrometry and chemometrics methods for simultaneous determinations of riboflavin (VB2, thiamine (VB1, pyridoxine (VB6 and nicotinamide (VPP

Directory of Open Access Journals (Sweden)

Rosângela C. Barthus

2007-01-01

Full Text Available In this work, the artificial neural networks (ANN and partial least squares (PLS regression were applied to UV spectral data for quantitative determination of thiamin hydrochloride (VB1, riboflavin phosphate (VB2, pyridoxine hydrochloride (VB6 and nicotinamide (VPP in pharmaceutical samples. For calibration purposes, commercial samples in 0.2 mol L-1 acetate buffer (pH 4.0 were employed as standards. The concentration ranges used in the calibration step were: 0.1 - 7.5 mg L-1 for VB1, 0.1 - 3.0 mg L-1 for VB2, 0.1 - 3.0 mg L-1 for VB6 and 0.4 - 30.0 mg L-1 for VPP. From the results it is possible to verify that both methods can be successfully applied for these determinations. The similar error values were obtained by using neural network or PLS methods. The proposed methodology is simple, rapid and can be easily used in quality control laboratories.

Convergence of valence bands for high thermoelectric performance for p-type InN

International Nuclear Information System (INIS)

Li, Hai-Zhu; Li, Ruo-Ping; Liu, Jun-Hui; Huang, Ming-Ju

2015-01-01

Band engineering to converge the bands to achieve high valley degeneracy is one of effective approaches for designing ideal thermoelectric materials. Convergence of many valleys in the valence band may lead to a high Seebeck coefficient, and induce promising thermoelectric performance of p-type InN. In the current work, we have systematically investigated the electronic structure and thermoelectric performance of wurtzite InN by using the density functional theory combined with semiclassical Boltzmann transport theory. Form the results, it can be found that intrinsic InN has a large Seebeck coefficient (254 μV/K) and the largest value of Z e T is 0.77. The transport properties of p-type InN are better than that of n-type one at the optimum carrier concentration, which mainly due to the large Seebeck coefficient for p-type InN, although the electrical conductivity of n-type InN is larger than that of p-type one. We found that the larger Seebeck coefficient for p-type InN may originate from the large valley degeneracy in the valence band. Moreover, the low minimum lattice thermal conductivity for InN is one key factor to become a good thermoelectric material. Therefore, p-type InN could be a potential material for further applications in the thermoelectric area.

Internal-strain effect on the valence band of strained silicon and its correlation with the bond angles

Energy Technology Data Exchange (ETDEWEB)

Inaoka, Takeshi, E-mail: inaoka@phys.u-ryukyu.ac.jp; Yanagisawa, Susumu; Kadekawa, Yukihiro [Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, 1 Senbaru, Nishihara, Okinawa 903-0213 (Japan)

2014-02-14

By means of the first-principles density-functional theory, we investigate the effect of relative atom displacement in the crystal unit cell, namely, internal strain on the valence-band dispersion of strained silicon, and find close correlation of this effect with variation in the specific bond angles due to internal strain. We consider the [111] ([110]) band dispersion for (111) ((110)) biaxial tensility and [111] ([110]) uniaxial compression, because remarkably small values of hole effective mass m* can be obtained in this dispersion. Under the practical condition of no normal stress, biaxial tensility (uniaxial compression) involves additional normal compression (tensility) and internal strain. With an increase in the internal-strain parameter, the energy separation between the highest and second-highest valence bands becomes strikingly larger, and the highest band with conspicuously small m* extends remarkably down to a lower energy region, until it intersects or becomes admixed with the second band. This is closely correlated with the change in the specific bond angles, and this change can reasonably explain the above enlargement of the band separation.

First-principles energy band calculation of Ruddlesden–Popper compound Sr{sub 3}Sn{sub 2}O{sub 7} using modified Becke–Johnson exchange potential

Energy Technology Data Exchange (ETDEWEB)

Kamimura, Sunao, E-mail: kamimura-sunao@che.kyutech.ac.jp [Department of Applied Chemistry, Faculty of Engineering, Kyushu Institute of Technology, 1-1 Sensuicho, Tobata, Kitakyushu, Fukuoka 804-8550 (Japan); National Institute of Advanced Industrial Science and Technology (AIST), 807-1 Shuku-machi, Tosu, Saga 841-0052 (Japan); Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Science, Kyushu University, 6-1 Kasuga Kouen, Kasuga, Fukuoka 816-8580 Japan (Japan); Obukuro, Yuki [Interdisciplinary Graduate School of Agriculture and Engineering, University of Miyazaki, 1-1 Gakuenkibanadai-nishi, Miyazaki 889-2192 (Japan); Matsushima, Shigenori, E-mail: smatsu@kct.ac.jp [Department of Creative Engineering, National Institute of Technology, Kitakyushu College, 5-20-1 Shii, Kokuraminami-ku, Kitakyushu, Fukuoka 802-0985 (Japan); Nakamura, Hiroyuki [Department of Creative Engineering, National Institute of Technology, Kitakyushu College, 5-20-1 Shii, Kokuraminami-ku, Kitakyushu, Fukuoka 802-0985 (Japan); Arai, Masao [Computational Materials Science Unit (CMSU), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba 305-0044 (Japan); Xu, Chao-Nan, E-mail: cn-xu@aist.go.jp [National Institute of Advanced Industrial Science and Technology (AIST), 807-1 Shuku-machi, Tosu, Saga 841-0052 (Japan); Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Science, Kyushu University, 6-1 Kasuga Kouen, Kasuga, Fukuoka 816-8580 Japan (Japan); International Institute for Carbon Neutral Energy Research (WPI-I2CNER), Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 (Japan)

2015-12-15

The electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is evaluated by the scalar-relativistic full potential linearized augmented plane wave (FLAPW+lo) method using the modified Becke–Johnson potential (Tran–Blaha potential) combined with the local density approximation correlation (MBJ–LDA). The fundamental gap between the valence band (VB) and conduction band (CB) is estimated to be 3.96 eV, which is close to the experimental value. Sn 5s states and Sr 4d states are predominant in the lower and upper CB, respectively. On the other hand, the lower VB is mainly composed of Sn 5s, 5p, and O 2p states, while the upper VB mainly consists of O 2p states. These features of the DOS are well reflected by the optical transition between the upper VB and lower CB, as seen in the energy dependence of the dielectric function. Furthermore, the absorption coefficient estimated from the MBJ–LDA is similar to the experimental result. - Graphical abstract: Calculated energy band structure along the symmetry lines of the first BZ of Sr{sub 3}Sn{sub 2}O{sub 7} crystal obtained using the MBJ potential. - Highlights: • Electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is calculated on the basis of MBJ–LDA method for the first time. • Band gap of Sr{sub 3}Sn{sub 2}O{sub 7} is determined accurately on the basis of MBJ–LDA method. • The experimental absorption spectrum of Sr{sub 3}Sn{sub 2}O{sub 7} produced by MBJ–LDA is more accurate than that obtained by GGA method.

Determination of the impact of Bi content on the valence band energy of GaAsBi using x-ray photoelectron spectroscopy

Directory of Open Access Journals (Sweden)

K. Collar

2017-07-01

Full Text Available We investigate the change of the valence band energy of GaAs1-xBix (0valence band energy per addition of 1 % Bi is determined for strained and unstrained thin films using a linear approximation applicable to the dilute regime. Spectroscopic ellipsometry (SE was used as a complementary technique to determine the change in GaAsBi bandgap resulting from Bi addition. Analysis of SE and XPS data together supports the conclusion that ∼75% of the reduction in the bandgap is in the valence band for a compressively strained, dilute GaAsBi thin film at room temperature.

Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions

Science.gov (United States)

Chen, Zhenhua; Chen, Xun; Wu, Wei

2013-04-01

In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism.

A Comparison of the Valence Band Structure of Bulk and Epitaxial GeTe-based Diluted Magnetic Semiconductors

International Nuclear Information System (INIS)

Pietrzyk, M.A.; Kowalski, B.J.; Orlowski, B.A.; Knoff, W.; Story, T.; Dobrowolski, W.; Slynko, V.E.; Slynko, E.I.; Johnson, R.L.

2010-01-01

In this work we present a comparison of the experimental results, which have been obtained by the resonant photoelectron spectroscopy for a set of selected diluted magnetic semiconductors based on GeTe, doped with manganese. The photoemission spectra are acquired for the photon energy range of 40-60 eV, corresponding to the Mn 3p → 3d resonances. The spectral features related to Mn 3d states are revealed in the emission from the valence band. The Mn 3d states contribution manifests itself in the whole valence band with a maximum at the binding energy of 3.8 eV. (authors)

On the theory of phonoriton in cubic semiconductors with a degenerate valence band

International Nuclear Information System (INIS)

Nguyen Ai Viet; Nguyen Thi Que Huong; Le Qui Thong

1992-10-01

The ''phonoriton'' is an elementary excitation constructed from an exciton polariton and phonon in semiconductors under intense excitation by an electromagnetic wave near the exciton resonance (L.V. Keldysh and A.L. Ivanov, 1982). In this paper we develop a theory of phonoriton in direct band gap cubic semiconductor with a degenerate valence band using the simple model of J.L. Birman and B.S. Wang (1990). In addition to experimental proofs of the existence of phonoriton we propose an experiment to measure its flight time. (author). 33 refs

16O + 16O + valence neutrons in molecular orbitals structures of positive- and negative-parity superdeformed bands in 34S

International Nuclear Information System (INIS)

Taniguchi, Yasutaka

2015-01-01

The structures of superdeformed (SD) states in 34 S have been investigated using the antisymmetrized molecular dynamics and generator coordinate method (GCM). The GCM basis wave functions are calculated via energy variation with a constraint on the quadrupole deformation parameter β. By applying the GCM after parity and angular momentum projections, the coexistence of two positive- and one negative-parity SD bands are predicted, and low-lying states and other deformed bands are obtained. The SD bands have structures of 16 O + 16 O + two valence neutrons in molecular orbitals around the two 16 O cores in a cluster picture. The configurations of the two valence neutrons are δ 2 and π 2 for the positive-parity SD bands and π 1 δ 1 for the negative-parity SD band. (author)

16O + 16O + valence neutrons in molecular orbitals structures of positive- and negative-parity superdeformed bands in 34S

International Nuclear Information System (INIS)

Taniguchi, Yasutaka

2014-01-01

The structures of superdeformed (SD) states in 34 S are investigated using the antisymmetrized molecular dynamics and generator coordinate method (GCM). The GCM basis wave functions are calculated via energy variation with a constraint on the quadrupole deformation parameter β. By applying the GCM after parity and angular momentum projections, the coexistence of two positive- and one negative-parity SD bands are predicted, and low-lying states and other deformed bands are obtained. The SD bands have structures of 16 O + 16 O + two valence neutrons in molecular orbitals around the two 16 O cores in a cluster picture. The configurations of the two valence neutrons are δ 2 and π 2 for the positive-parity SD bands and π 1 δ 1 for the negative-parity SD band

Valence band offset of β-Ga2O3/wurtzite GaN heterostructure measured by X-ray photoelectron spectroscopy.

Science.gov (United States)

Wei, Wei; Qin, Zhixin; Fan, Shunfei; Li, Zhiwei; Shi, Kai; Zhu, Qinsheng; Zhang, Guoyi

2012-10-10

A sample of the β-Ga2O3/wurtzite GaN heterostructure has been grown by dry thermal oxidation of GaN on a sapphire substrate. X-ray diffraction measurements show that the β-Ga2O3 layer was formed epitaxially on GaN. The valence band offset of the β-Ga2O3/wurtzite GaN heterostructure is measured by X-ray photoelectron spectroscopy. It is demonstrated that the valence band of the β-Ga2O3/GaN structure is 1.40 ± 0.08 eV.

Instanton contributions to the valence band of the double Sine-Gordon potential

International Nuclear Information System (INIS)

Ricotta, R.M.; Escobar, C.O.

1982-01-01

The energy dispersion relation for the valence band of the double sine-Gordon potential is calculated, approximating the tunneling amplitude by a sum of contributions of multi-instantons and anti-instatons trajectories. The interesting feature of this potential is that they have to deal with two types of instantons, as there are two different potential barriers within one period of the potential. The results with the standard WKB approximation are compared. (Author) [pt

First determination of the valence band dispersion of CH3NH3PbI3 hybrid organic-inorganic perovskite

Science.gov (United States)

Lee, Min-I.; Barragán, Ana; Nair, Maya N.; Jacques, Vincent L. R.; Le Bolloc'h, David; Fertey, Pierre; Jemli, Khaoula; Lédée, Ferdinand; Trippé-Allard, Gaëlle; Deleporte, Emmanuelle; Taleb-Ibrahimi, Amina; Tejeda, Antonio

2017-07-01

The family of hybrid organic-inorganic halide perovskites is in the limelight because of their recently discovered high photovoltaic efficiency. These materials combine photovoltaic energy conversion efficiencies exceeding 22% and low-temperature and low-cost processing in solution; a breakthrough in the panorama of renewable energy. Solar cell operation relies on the excitation of the valence band electrons to the conduction band by solar photons. One factor strongly impacting the absorption efficiency is the band dispersion. The band dispersion has been extensively studied theoretically, but no experimental information was available. Herein, we present the first experimental determination of the valence band dispersion of methylammonium lead halide in the tetragonal phase. Our results pave the way for contrasting the electronic hopping or the electron effective masses in different theories by comparing to our experimental bands. We also show a significant broadening of the electronic states, promoting relaxed conditions for photon absorption, and demonstrate that the tetragonal structure associated to the octahedra network distortion below 50 °C induces only a minor modification of the electronic bands, with respect to the cubic phase at high temperature, thus minimizing the impact of the cubic-tetragonal transition on solar cell efficiencies.

Decay of Wannier-Mott excitons interacting with acoustic phonon in semiconductors with a degenerate valence band

International Nuclear Information System (INIS)

Nguyen Toan Thang; Nguyen Ai Viet; Nguyen Hong Quang

1987-06-01

Decay probabilities of light and heavy excitons interacting with acoustic phonons in cubic semiconductors with a degenerate valence band are calculated. The numerical results for GaAs showed that the decay probability of the light exciton is much greater than that of the heavy one. (author). 10 refs, 1 fig

Interplay of Coulomb interactions and disorder in three-dimensional quadratic band crossings without time-reversal symmetry and with unequal masses for conduction and valence bands

Science.gov (United States)

Mandal, Ipsita; Nandkishore, Rahul M.

2018-03-01

Coulomb interactions famously drive three-dimensional quadratic band crossing semimetals into a non-Fermi liquid phase of matter. In a previous work [Nandkishore and Parameswaran, Phys. Rev. B 95, 205106 (2017), 10.1103/PhysRevB.95.205106], the effect of disorder on this non-Fermi liquid phase was investigated, assuming that the band structure was isotropic, assuming that the conduction and valence bands had the same band mass, and assuming that the disorder preserved exact time-reversal symmetry and statistical isotropy. It was shown that the non-Fermi liquid fixed point is unstable to disorder and that a runaway flow to strong disorder occurs. In this paper, we extend that analysis by relaxing the assumption of time-reversal symmetry and allowing the electron and hole masses to differ (but continuing to assume isotropy of the low energy band structure). We first incorporate time-reversal symmetry breaking disorder and demonstrate that there do not appear any new fixed points. Moreover, while the system continues to flow to strong disorder, time-reversal-symmetry-breaking disorder grows asymptotically more slowly than time-reversal-symmetry-preserving disorder, which we therefore expect should dominate the strong-coupling phase. We then allow for unequal electron and hole masses. We show that whereas asymmetry in the two masses is irrelevant in the clean system, it is relevant in the presence of disorder, such that the `effective masses' of the conduction and valence bands should become sharply distinct in the low-energy limit. We calculate the RG flow equations for the disordered interacting system with unequal band masses and demonstrate that the problem exhibits a runaway flow to strong disorder. Along the runaway flow, time-reversal-symmetry-preserving disorder grows asymptotically more rapidly than both time-reversal-symmetry-breaking disorder and the Coulomb interaction.

Exact valence bond entanglement entropy and probability distribution in the XXX spin chain and the potts model.

Science.gov (United States)

Jacobsen, J L; Saleur, H

2008-02-29

We determine exactly the probability distribution of the number N_(c) of valence bonds connecting a subsystem of length L>1 to the rest of the system in the ground state of the XXX antiferromagnetic spin chain. This provides, in particular, the asymptotic behavior of the valence-bond entanglement entropy S_(VB)=N_(c)ln2=4ln2/pi(2)lnL disproving a recent conjecture that this should be related with the von Neumann entropy, and thus equal to 1/3lnL. Our results generalize to the Q-state Potts model.

Valence and conduction band offsets of β-Ga2O3/AlN heterojunction

Science.gov (United States)

Sun, Haiding; Torres Castanedo, C. G.; Liu, Kaikai; Li, Kuang-Hui; Guo, Wenzhe; Lin, Ronghui; Liu, Xinwei; Li, Jingtao; Li, Xiaohang

2017-10-01

Both β-Ga2O3 and wurtzite AlN have wide bandgaps of 4.5-4.9 and 6.1 eV, respectively. We calculated the in-plane lattice mismatch between the (-201) plane of β-Ga2O3 and the (0002) plane of AlN, which was found to be 2.4%. This is the smallest mismatch between β-Ga2O3 and binary III-nitrides which is beneficial for the formation of a high quality β-Ga2O3/AlN heterojunction. However, the valence and conduction band offsets (VBO and CBO) at the β-Ga2O3/AlN heterojunction have not yet been identified. In this study, a very thin (less than 2 nm) β-Ga2O3 layer was deposited on an AlN/sapphire template to form the heterojunction by pulsed laser deposition. High-resolution X-ray photoelectron spectroscopy revealed the core-level (CL) binding energies of Ga 3d and Al 2p with respect to the valence band maximum in individual β-Ga2O3 and AlN layers, respectively. The separation between Ga 3d and Al 2p CLs at the β-Ga2O3/AlN interface was also measured. Eventually, the VBO was found to be -0.55 ± 0.05 eV. Consequently, a staggered-gap (type II) heterojunction with a CBO of -1.75 ± 0.05 eV was determined. The identification of the band alignment of the β-Ga2O3/AlN heterojunction could facilitate the design of optical and electronic devices based on these and related alloys.

Localisation assisted by the lattice relaxation and the optical absorption of extra-framework electrons in 12CaO.Al2O3

International Nuclear Information System (INIS)

Sushko, Peter V.; Shluger, Alexander L.; Hayashi, Katsuro; Hirano, Masahiro; Hosono, Hideo

2005-01-01

The crystalline framework of a complex oxide 12CaO.7Al 2 O 3 (C12A7) is built from positively charged sub-nanometer cages able to trap electrons. An embedded cluster approach is used to study the electronic structure and optical properties of electron-containing C12A7 for different concentration of extra-framework electrons. Our results suggest that the conduction band of the C12A7 consists of a relatively narrow band of empty cage states (cage conduction band) with one-electron energies between 5.5 and 6.1 eV above the top of the valence band (VB), and a framework conduction band at about 6.7 - 7.0 eV above the to of the VB. The gap between the cage conduction band and the framework conduction band is estimated to be about 1 - 1.5 eV. The energies of the lowest optical transitions from the top of the valence band to the cage conduction band are predicted to be at 5.2 - 5.5 eV. The extra-electrons occupy cage states, which split from the cage conduction band to about 4 eV above the top of the VB. The extra-framework electrons introduce two absorption bands with the experimental peaks at 0.4 eV and 2.8 eV. These bands are assigned to the inter-cage charge transfer and the intra-cage s-p transitions respectively. The changes in the optical absorption spectra as a function of the extra-electrons concentration are also discussed

Valence-band and core-level photoemission study of single-crystal Bi2CaSr2Cu2O8 superconductors

International Nuclear Information System (INIS)

Shen, Z.; Lindberg, P.A.P.; Wells, B.O.; Mitzi, D.B.; Lindau, I.; Spicer, W.E.; Kapitulnik, A.

1988-01-01

High-quality single crystals of Bi 2 CaSr 2 Cu 2 O 8 superconductors have been prepared and cleaved in ultrahigh vacuum. Low-energy electron diffraction measurements show that the surface structure is consistent with the bulk crystal structure. Ultraviolet photoemission and x-ray photoemission experiments were performed on these well-characterized sample surfaces. The valence-band and the core-level spectra obtained from the single-crystal surfaces are in agreement with spectra recorded from polycrystalline samples, justifying earlier results from polycrystalline samples. Cu satellites are observed both in the valence band and Cu 2p core level, signaling the strong correlation among the Cu 3d electrons. The O 1s core-level data exhibit a sharp, single peak at 529-eV binding energy without any clear satellite structures

Valence-band discontinuities of wurtzite GaN, AlN, and InN heterojunctions measured by x-ray photoemission spectroscopy

International Nuclear Information System (INIS)

Martin, G.; Botchkarev, A.; Rockett, A.; Morkoc, H.

1996-01-01

The valence-band discontinuities at various wurtzite GaN, AlN, and InN heterojunctions were measured by means of x-ray photoemission spectroscopy. A significant forward endash backward asymmetry was observed in the InN/GaN endash GaN/InN and InN/AlN endash AlN/InN heterojunctions. The asymmetry was understood as a piezoelectric strain effect. We report the valence band discontinuities for InN/GaN=1.05±0.25 eV, GaN/AlN=0.70±0.24 eV, and InN/AlN=1.81±0.20 eV, all in the standard type I lineup. These values obey transitivity to within the experimental accuracy. Tables of photoemission core level binding energies are reported for wurtzite GaN, AlN, and InN. copyright 1996 American Institute of Physics

Valence and conduction band offsets of β-Ga2O3/AlN heterojunction

KAUST Repository

Sun, Haiding

2017-10-16

Both β-Ga2O3 and wurtzite AlN have wide bandgaps of 4.5–4.9 and 6.1 eV, respectively. We calculated the in-plane lattice mismatch between the (−201) plane of β-Ga2O3 and the (0002) plane of AlN, which was found to be 2.4%. This is the smallest mismatch between β-Ga2O3 and binary III-nitrides which is beneficial for the formation of a high quality β-Ga2O3/AlN heterojunction. However, the valence and conduction band offsets (VBO and CBO) at the β-Ga2O3/AlN heterojunction have not yet been identified. In this study, a very thin (less than 2 nm) β-Ga2O3 layer was deposited on an AlN/sapphire template to form the heterojunction by pulsed laser deposition. High-resolution X-ray photoelectron spectroscopy revealed the core-level (CL) binding energies of Ga 3d and Al 2p with respect to the valence band maximum in individual β-Ga2O3 and AlN layers, respectively. The separation between Ga 3d and Al 2p CLs at the β-Ga2O3/AlN interface was also measured. Eventually, the VBO was found to be −0.55 ± 0.05 eV. Consequently, a staggered-gap (type II) heterojunction with a CBO of −1.75 ± 0.05 eV was determined. The identification of the band alignment of the β-Ga2O3/AlN heterojunction could facilitate the design of optical and electronic devices based on these and related alloys.

Features of carrier tunneling between the silicon valence band and metal in devices based on the Al/high-K oxide/SiO_2/Si structure

International Nuclear Information System (INIS)

Vexler, M. I.; Grekhov, I. V.

2016-01-01

The features of electron tunneling from or into the silicon valence band in a metal–insulator–semiconductor system with the HfO_2(ZrO_2)/SiO_2 double-layer insulator are theoretically analyzed for different modes. It is demonstrated that the valence-band current plays a less important role in structures with HfO_2(ZrO_2)/SiO_2 than in structures containing only silicon dioxide. In the case of a very wide-gap high-K oxide ZrO_2, nonmonotonic behavior related to tunneling through the upper barrier is predicted for the valence-band–metal current component. The use of an insulator stack can offer certain advantages for some devices, including diodes, bipolar tunnel-emitter transistors, and resonant-tunneling diodes, along with the traditional use of high-K insulators in a field-effect transistor.

Lie algebraic approach to valence bond theory of π-electron systems: a preliminary study of excited states

Science.gov (United States)

Paldus, J.; Li, X.

1992-10-01

Following a brief outline of various developments and exploitations of the unitary group approach (UGA), and its extension referred to as Clifford algebra UGA (CAUGA), in molecular electronic structure calculations, we present a summary of a recently introduced implementation of CAUGA for the valence bond (VB) method based on the Pariser-Parr-Pople (PPP)-type Hamiltonian. The existing applications of this PPP-VB approach have been limited to groundstates of various π-electron systems or, at any rate, to the lowest states of a given multiplicity. In this paper the method is applied to the low-lying excited states of several archetypal models, namely cyclobutadiene and benzene, representing antiaromatic and aromatic systems, hexatriene, representing linear polyenic systems and, finally, naphthalene, representing polyacenes.

Experimental determination of conduction and valence bands of semiconductor nanoparticles using Kelvin probe force microscopy

International Nuclear Information System (INIS)

Zhang Wen; Chen Yongsheng

2013-01-01

The ability to determine a semiconductor’s band edge positions is important for the design of new photocatalyst materials. In this paper, we introduced an experimental method based on Kelvin probe force microscopy to determine the conduction and valence band edge energies of semiconductor nanomaterials, which has rarely been demonstrated. We tested the method on six semiconductor nanoparticles (α-Fe 2 O 3 , CeO 2 , Al 2 O 3 , CuO, TiO 2 , and ZnO) with known electronic structures. The experimentally determined band edge positions for α-Fe 2 O 3 , Al 2 O 3 , and CuO well matched the literature values with no statistical difference. Except CeO 2 , all other metal oxides had a consistent upward bias in the experimental measurements of band edge positions because of the shielding effect of the adsorbed surface water layer. This experimental approach may outstand as a unique alternative way of probing the band edge energy positions of semiconductor materials to complement the current computational methods, which often find limitations in new synthetic or complex materials. Ultimately, this work provides scientific foundation for developing experimental tools to probe nanoscale electronic properties of photocatalytic materials, which will drive breakthroughs in the design of novel photocatalytic systems and advance the fundamental understanding of material properties.

Characterization of the Valence and Conduction Band Levels of n = 1 2D Perovskites: A Combined Experimental and Theoretical Investigation

KAUST Repository

Silver, Scott

2018-02-13

This study presents a combined experimental and theoretical study of the electronic structure of two 2D metal halide perovskite films. Ultraviolet and inverse photoemission spectroscopies are performed on solution-processed thin films of the n = 1 layered perovskite butylammonium lead iodide and bromide, BA2PbI4 and BA2PbBr4, characterized by optical absorption and X-ray diffraction, to determine their valence and conduction band densities of states, transport gaps, and exciton binding energies. The electron spectroscopy results are compared with the densities of states determined by density functional theory calculations. The remarkable agreement between experiment and calculation enables a detailed identification and analysis of the organic and inorganic contributions to the valence and conduction bands of these two hybrid perovskites. The electron affinity and ionization energies are found to be 3.1 and 5.8 eV for BA2PbI4, and 3.1 and 6.5 eV for BA2PbBr4. The exciton binding energies are estimated to be 260 and 300 meV for the two materials, respectively. The 2D lead iodide and bromide perovskites exhibit significantly less band dispersion and a larger density of states at the band edges than the 3D analogs. The effects of using various organic ligands are also discussed.

Effect of temperature on the valency bands of HDO in water in the liquid and solid states. Effects on the analysis of heavy water using infra-red absorption; Effet de temperature sur les bandes de valence de HDO dans l'eau a l'etat liquide et a l'etat solide - consequences pour l'analyse de l'eau lourde par absorption infra-rouge

Energy Technology Data Exchange (ETDEWEB)

Ceccaldi, M [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1964-07-01

After, a description of the technique used, a qualitative examination is made of the influence of the temperature on the {nu}{sub OH}(3,400 cm{sup -1}) and {nu}{sub OD} (2,500 cm{sup -1}) valence bands of HDO in the liquid state and then during the passage to the solid state. Quantitative examination with two cells of different thickness makes it possible to define the influence of temperature on the residual absorption of the pure liquid (D{sub 2}O or H{sub 2}O and on the valency bands ({nu}{sub OH} and {nu}{sub OD} respectively). It is found that a similar change occurs in the two bands but that the changes in the background are very different. During the passage from the liquid to the solid state the shape of the bands varies considerably but little change occurs in the total intensity. It has been possible to express these results in a simple form which is directly applicable to analytical problems. (authors) [French] Apres un rappel de la technique utilisee, on examine qualitativement l'influence de la temperature sur les bandes de valence {nu}{sub OH} (3400 cm{sup -1}) et {nu}{sub OD} (2500 cm{sup -1}) de HDO a l'etat liquide puis le passage a l'etat solide. L'examen quantitatif, avec deux cuves d'epaisseurs differentes, permet de preciser l'influence de la temperature sur l'absorption residuelle du liquide pur (D{sub 2}O ou H{sub 2}O) et sur les bandes de valence ( {nu}{sub OH} et {nu}{sub OD} respectivement). On constate une evolution parallele de ces bandes mais un comportement tres different du fond continu. Lors du passage de l'etat liquide a l'etat solide, la forme des bandes varie considerablement mais non l'intensite totale. On a pu formuler ces resultats sous une forme simple applicable directement aux problemes analytiques. (auteurs)

[Value-based health care (VbHC): Whence and wither].

Science.gov (United States)

Raspe, Heiner

2018-02-01

Since about 2005 VbHC has become a prominent movement on the border between population medicine and health economics. The "value" it is aiming at is defined as health care "outcomes per dollar spent". The text focuses on the work of two prominent proponents: M.E. Porter and J.A.M. Gray. It considers background and central elements of VbHC and discusses similarities and differences between the two authors. Especially the differences raise questions that will hopefully play a role in the German discussion that is still in its infancy. Three complex topics seem to be particularly relevant: the relationship between VbHC and evidence-based health care, the question of who is to benefit from VbHC (total, diseased, patient population?), and the role of moral values especially the value of solidarity with the severely ill and socially deprived. Copyright © 2018. Published by Elsevier GmbH.

Valence band structure of PDMS surface and a blend with MWCNTs: A UPS and MIES study of an insulating polymer

Energy Technology Data Exchange (ETDEWEB)

Schmerl, Natalya M.; Khodakov, Dmitriy A.; Stapleton, Andrew J.; Ellis, Amanda V.; Andersson, Gunther G., E-mail: gunther.andersson@flinders.edu.au

2015-10-30

Graphical abstract: - Highlights: • Valence electron spectroscopy was performed on an insulating polymer using different charge compensation methods. • MWCNT were embedded in PDMS and found to be the most effective method for reducing the charging of the insulating polymer. • The valence band spectrum of PDMS was obtained via MIES and UPS. • Ion scattering spectroscopy was used to determine the concentration depth profile of the PDMS in the sample. - Abstract: The use of polydimethylsiloxane (PDMS) is increasing with new technologies working toward compact, flexible and transparent devices for use in medical and microfluidic systems. Electronic characterization of PDMS and other insulating materials is difficult due to charging, yet necessary for many applications where the interfacial structure is vital to device function or further modification. The outermost layer in particular is of importance as this is the area where chemical reactions such as surface functionalization will occur. Here, we investigate the valence band structure of the outermost layer and near surface area of PDMS through the use of metastable induced photoelectron spectroscopy (MIES) paired with ultraviolet photoelectron spectroscopy (UPS). The chemical composition of the samples under investigation were measured via X-ray photoelectron spectroscopy (XPS), and the vertical distribution of the polymer was shown with neutral impact collision ion scattering spectroscopy (NICISS). Three separate methods for charge compensation are used for the samples, and their effectiveness is compared.

Scattering tensors and optical transitions in Si and Ge

CSIR Research Space (South Africa)

Kunert, HW

2012-08-01

Full Text Available and L high symmetry points and the highest maximum of the valence band (VB) in the Brillouin zone of Oh7 space group symmetry are determined. The elements of El-Ph scattering tensors are linear combinations of the Clebsch-Gordon coefficients (CGC...

Measurement of the valence band-offset in a PbSe/ZnO heterojunction by x-ray photoelectron spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Li Lin; Qiu Jijun; Weng Binbin; Yuan Zijian; Shi Zhisheng [School of Electrical and Computer Engineering, University of Oklahoma, Norman, Oklahoma 73019 (United States); Li Xiaomin; Gan Xiaoyan [State Key Laboratory of High Performance Ceramics and Superfine Microstructures, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Sellers, Ian R. [Deparment of Physics, University of Oklahoma, Norman, Oklahoma 73019 (United States)

2012-12-24

A heterojunction of PbSe/ZnO has been grown by molecular beam epitaxy. X-ray photoelectron spectroscopy was used to directly measure the valence-band offset (VBO) of the heterojunction. The VBO, {Delta}E{sub V}, was determined as 2.51 {+-} 0.05 eV using the Pb 4p{sup 3/2} and Zn 2p{sup 3/2} core levels as a reference. The conduction-band offset, {Delta}E{sub C}, was, therefore, determined to be 0.59 {+-} 0.05 eV based on the above {Delta}E{sub V} value. This analysis indicates that the PbSe/ZnO heterojunction forms a type I (Straddling Gap) heterostructure.

Electronic properties and bonding in Zr Hx thin films investigated by valence-band x-ray photoelectron spectroscopy

Science.gov (United States)

Magnuson, Martin; Schmidt, Susann; Hultman, Lars; Högberg, Hans

2017-11-01

The electronic structure and chemical bonding in reactively magnetron sputtered Zr Hx (x =0.15 , 0.30, 1.16) thin films with oxygen content as low as 0.2 at.% are investigated by 4d valence band, shallow 4p core-level, and 3d core-level x-ray photoelectron spectroscopy. With increasing hydrogen content, we observe significant reduction of the 4d valence states close to the Fermi level as a result of redistribution of intensity toward the H 1s-Zr 4d hybridization region at ˜6 eV below the Fermi level. For low hydrogen content (x =0.15 , 0.30), the films consist of a superposition of hexagonal closest-packed metal (α phase) and understoichiometric δ -Zr Hx (Ca F2 -type structure) phases, while for x =1.16 , the films form single-phase Zr Hx that largely resembles that of stoichiometric δ -Zr H2 phase. We show that the cubic δ -Zr Hx phase is metastable as thin film up to x =1.16 , while for higher H contents the structure is predicted to be tetragonally distorted. For the investigated Zr H1.16 film, we find chemical shifts of 0.68 and 0.51 eV toward higher binding energies for the Zr 4 p3 /2 and 3 d5 /2 peak positions, respectively. Compared to the Zr metal binding energies of 27.26 and 178.87 eV, this signifies a charge transfer from Zr to H atoms. The change in the electronic structure, spectral line shapes, and chemical shifts as a function of hydrogen content is discussed in relation to the charge transfer from Zr to H that affects the conductivity by charge redistribution in the valence band.

Resonant photoemission at core-level shake-up thresholds: Valence-band satellites in nickel

International Nuclear Information System (INIS)

Bjoerneholm, O.; Andersen, J.N.; Wigren, C.; Nilsson, A.; Nyholm, R.; Ma; Ortensson, N.

1990-01-01

Three-hole satellites (3d 7 final-state configuration) in the nickel valence-band photoelectron spectrum have been identified at 13 and 18 eV binding energy with use of synchrotron radiation from the MAX storage ring. The three-hole satellites show resonances at photon energies close to the threshold for excitation of 3p 5 3d 9 core-hole shake-up states. The 13-eV satellite also shows a resonance directly at the 3p threshold. This is interpreted as an interference between the direct three-hole ionization and a shake-up transition in the Auger decay of the 3p hole. This shake-up process is also identified directly in the M 2,3 M 4,5 M 4,5 Auger spectrum

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

Valence and conduction band offsets at low-k a-SiO{sub x}C{sub y}:H/a-SiC{sub x}N{sub y}:H interfaces

Energy Technology Data Exchange (ETDEWEB)

King, Sean W., E-mail: sean.king@intel.com; Brockman, Justin; French, Marc; Jaehnig, Milt; Kuhn, Markus [Logic Technology Development, Intel Corporation, Hillsboro, Oregon 97124 (United States); French, Benjamin [Ocotillo Materials Laboratory, Intel Corporation, Chandler, Arizona 85248 (United States)

2014-09-21

In order to understand the fundamental electrical leakage and reliability failure mechanisms in nano-electronic low-k dielectric/metal interconnect structures, we have utilized x-ray photoelectron spectroscopy and reflection electron energy loss spectroscopy to determine the valence and conduction band offsets present at interfaces between non-porous and porous low-k a-SiO{sub x}C{sub y}:H interlayer dielectrics and a-SiC{sub x}N{sub y}:H metal capping layers. The valence band offset for such interfaces was determined to be 2.7±0.2 eV and weakly dependent on the a-SiOC:H porosity. The corresponding conduction band offset was determined to be 2.1±0.2 eV. The large band offsets indicate that intra metal layer leakage is likely dominated by defects and trap states in the a-SiOC:H and a-SiCN:H dielectrics.

Effects of surface condition on the work function and valence-band position of ZnSnN2

Science.gov (United States)

Shing, Amanda M.; Tolstova, Yulia; Lewis, Nathan S.; Atwater, Harry A.

2017-12-01

ZnSnN2 is an emerging wide band gap earth-abundant semiconductor with potential applications in photonic devices such as solar cells, LEDs, and optical sensors. We report the characterization by ultraviolet photoelectron spectroscopy and X-ray photoelectron spectroscopy of reactively radio-frequency sputtered II-IV-nitride ZnSnN2 thin films. For samples transferred in high vacuum, the ZnSnN2 surface work function was 4.0 ± 0.1 eV below the vacuum level, with a valence-band onset of 1.2 ± 0.1 eV below the Fermi level. The resulting band diagram indicates that the degenerate bulk Fermi level position in ZnSnN2 shifts to mid-gap at the surface due to band bending that results from equilibration with delocalized surface states within the gap. Brief (< 10 s) exposures to air, a nitrogen-plasma treatment, or argon-ion sputtering caused significant chemical changes at the surface, both in surface composition and interfacial energetics. The relative band positioning of the n-type semiconductor against standard redox potentials indicated that ZnSnN2 has an appropriate energy band alignment for use as a photoanode to effect the oxygen-evolution reaction.

Energy shift and conduction-to-valence band transition mediated by a time-dependent potential barrier in graphene

Science.gov (United States)

Chaves, Andrey; da Costa, D. R.; de Sousa, G. O.; Pereira, J. M.; Farias, G. A.

2015-09-01

We investigate the scattering of a wave packet describing low-energy electrons in graphene by a time-dependent finite-step potential barrier. Our results demonstrate that, after Klein tunneling through the barrier, the electron acquires an extra energy which depends on the rate of change of the barrier height with time. If this rate is negative, the electron loses energy and ends up as a valence band state after leaving the barrier, which effectively behaves as a positively charged quasiparticle.

Valence-bond theory of linear Hubbard and Pariser-Parr-Pople models

Science.gov (United States)

Soos, Z. G.; Ramasesha, S.

1984-05-01

The ground and low-lying states of finite quantum-cell models with one state per site are obtained exactly through a real-space basis of valence-bond (VB) diagrams that explicitly conserve the total spin. Regular and alternating Hubbard and Pariser-Parr-Pople (PPP) chains and rings with Ne electrons on N(PPP models, but differ from mean-field results. Molecular PPP parameters describe well the excitations of finite polyenes, odd polyene ions, linear cyanine dyes, and slightly overestimate the absorption peaks in polyacetylene (CH)x. Molecular correlations contrast sharply with uncorrelated descriptions of topological solitons, which are modeled by regular polyene radicals and their ions for both wide and narrow alternation crossovers. Neutral solitons have no midgap absorption and negative spin densities, while the intensity of the in-gap excitation of charged solitons is not enhanced. The properties of correlated states in quantum-cell models with one valence state per site are discussed in the adiabatic limit for excited-state geometries and instabilities to dimerization.

Valence band structure and density of states effective mass model of biaxial tensile strained silicon based on k · p theory

International Nuclear Information System (INIS)

Kuang Qian-Wei; Liu Hong-Xia; Wang Shu-Long; Qin Shan-Shan; Wang Zhi-Lin

2011-01-01

After constructing a stress and strain model, the valence bands of in-plane biaxial tensile strained Si is calculated by k · p method. In the paper we calculate the accurate anisotropy valance bands and the splitting energy between light and heavy hole bands. The results show that the valance bands are highly distorted, and the anisotropy is more obvious. To obtain the density of states (DOS) effective mass, which is a very important parameter for device modeling, a DOS effective mass model of biaxial tensile strained Si is constructed based on the valance band calculation. This model can be directly used in the device model of metal—oxide semiconductor field effect transistor (MOSFET). It also a provides valuable reference for biaxial tensile strained silicon MOSFET design. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Effects of B site doping on electronic structures of InNbO4 based on hybrid density functional calculations

Science.gov (United States)

Lu, M. F.; Zhou, C. P.; Li, Q. Q.; Zhang, C. L.; Shi, H. F.

2018-01-01

In order to improve the photocatalytic activity under visible-light irradiation, we adopted first principle calculations based on density functional theory (DFT) to calculate the electronic structures of B site transition metal element doped InNbO4. The results indicated that the complete hybridization of Nb 4d states and some Ti 3d states contributed to the new conduction band of Ti doped InNbO4, barely changing the position of band edge. For Cr doping, some localized Cr 3d states were introduced into the band gap. Nonetheless, the potential of localized levels was too positive to cause visible-light reaction. When it came to Cu doping, the band gap was almost same with that of InNbO4 as well as some localized Cu 3d states appeared above the top of VB. The introduction of localized energy levels benefited electrons to migrate from valence band (VB) to conduction band (CB) by absorbing lower energy photons, realizing visible-light response.

Visible light induced electron transfer process over nitrogen doped TiO2 nanocrystals prepared by oxidation of titanium nitride

International Nuclear Information System (INIS)

Wu Zhongbiao; Dong Fan; Zhao Weirong; Guo Sen

2008-01-01

Nitrogen doped TiO 2 nanocrystals with anatase and rutile mixed phases were prepared by incomplete oxidation of titanium nitride at different temperatures. The as-prepared samples were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), high resolution transmission electron microscopy (HRTEM), core level X-ray photoelectron spectroscopy (CL XPS), valence band X-ray photoelectron spectroscopy (VB XPS), UV-vis diffuse reflectance spectra (UV-vis DRS), and visible light excited photoluminescence (PL). The photocatalytic activity was evaluated for photocatalytic degradation of toluene in gas phase under visible light irradiation. The visible light absorption and photoactivities of these nitrogen doped TiO 2 nanocrystals can be clearly attributed to the change of the additional electronic (N - ) states above the valence band of TiO 2 modified by N dopant as revealed by the VB XPS and visible light induced PL. A band gap structure model was established to explain the electron transfer process over nitrogen doped TiO 2 nanocrystals under visible light irradiation, which was consistent with the previous theoretical and experimental results. This model can also be applied to understand visible light induced photocatalysis over other nonmetal doped TiO 2

Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li4SiO4 and its capability for CO2 capture

Energy Technology Data Exchange (ETDEWEB)

Duan, Yuhua; Parlinski, K.

2011-01-01

The structural, electronic, lattice dynamical, optical, thermodynamic, and CO{sub 2} capture properties of monoclinic and triclinic phases of Li{sub 4}SiO{sub 4} are investigated by combining density functional theory with phonon lattice dynamics calculations. We found that these two phases have some similarities in their bulk and thermodynamic properties. The calculated bulk modulus and the cohesive energies of these two phases are close to each other. Although both of them are insulators, the monoclinic phase of Li{sub 4}SiO{sub 4} has a direct band gap of 5.24 eV while the triclinic Li{sub 4}SiO{sub 4} phase has an indirect band gap of 4.98 eV. In both phases of Li{sub 4}SiO{sub 4}, the s orbital of O mainly contributes to the lower-energy second valence band (VB{sub 2}) and the p orbitals contribute to the fist valence band (VB{sub 1}) and the conduction bands (CBs). The s orbital of Si mainly contributes to the lower portions of the VB1 and VB{sub 2}, and Si p orbitals mainly contribute to the higher portions of the VB{sub 1} and VB{sub 2}. The s and p orbitals of Li contribute to both VBs and to CBs, and Li p orbitals have a higher contribution than the Li s orbital. There is possibly a phonon soft mode existing in triclinic {gamma}-Li{sub 4}SiO{sub 4}; in the monoclinic Li{sub 4}SiO{sub 4}, there are three phonon soft modes, which correspond to the one type of Li disordered over a few sites. Their LO-TO splitting indicates that both phases of Li{sub 4}SiO{sub 4} are polar anisotropic materials. The calculated infrared absorption spectra for LO and TO modes are different for these two phases of Li{sub 4}SiO{sub 4}. The calculated relationships of the chemical potential versus temperature and CO{sub 2} pressure for reaction of Li{sub 4}SiO{sub 4} with CO{sub 2} shows that Li{sub 4}SiO{sub 4} could be a good candidate for a high-temperature CO{sub 2} sorbent while used for postcombustion capture technology.

Ab-initio calculation of the valence-band offset at strained GaAs/InAs (001) heterojunction

International Nuclear Information System (INIS)

Tit, N.; Peressi, M.

1993-06-01

We present a self consistent pseudopotential calculation of the valence band offset (VBO) at GaAs/InAs (001) strained heterojunction, which is chose as an example of the isovalent polar with common-anion lattice mismatched heterojunctions. The effects of strain are studied by looking at the variation of the VBO versus the in plane lattice constant, which is imposed by the substrate. Our results show that the VBO can be tuned by about 0.17 eV going from GaAs to InAs substrates. Comparison of our work with the available experimental and theoretical results is also discussed. (author). 25 refs, 3 figs, 5 tabs

VB Platinum Tile & Carpet, Inc. Information Sheet

Science.gov (United States)

VB Platinum Tile & Carpet, Inc. (the Company) is located in Bristow, Virginia. The settlement involves renovation activities conducted at a property constructed prior to 1978, located in Washington, DC.

MEDICIS(ASTEC-V2) sensitivity calculations for investigation of the crust formation in VB-U5 and VB-U6 VULCANO tests

International Nuclear Information System (INIS)

Stefanova, A.; Grudev, P.; Gencheva, R.

2011-01-01

This paper presents the results from sensitivity calculations made with MEDICIS(ASTECv2) for investigation of the crust formation during the Molten Corium-Concrete Interaction(MCCI) in VB-U5 and VB-U6 VULCANO tests. All calculations are made with MEDICIS computer code. The main goal of these analyses is to assess how the assumptions for crust formation or not formation influence over the concrete ablation. Three calculations have been done for each one of the experiments with different crust thickness and lock of crust formation at the bottom, side and upper surface. (authors)

Valence instabilities as a source of actinide system inconsistencies

International Nuclear Information System (INIS)

Sandenaw, T.A.

1979-01-01

Light actinide elements alone, and in some of their alloys, may exist as a static or dynamic mixture of two configurations. Such a state can explain both a resistivity maximum and lack of magnetic order observed in so many actinide materials, and still be compatible with the existence of f-electrons in narrow bands. Impurity elements may stabilize slightly different intermediate valence states in U, Np, and Pu, thus contributing to inconsistencies in published results. The physical property behavior of mixed-valence, rare-earth compounds is very much like that observed in development of antiphase (martensitic) structures. Martensitic transformations in U, Np, and Pu, from high-temperature b. c. c. to alpha phase, may be a way of ordering an alloy-like metal of mixed or intermediate valence. The relative stability of each phase structure may depend upon its electron-valence ratio. A Hubbard model for electron correlations in a narrow energy band has been invoked in most recent theories for explaining light actinide behavior. Such a model may also be applicable to crystal symmetry changes in martensitic transformations in actinides

Electronic structure of the BiSI cluster

Energy Technology Data Exchange (ETDEWEB)

Audzijonis, A. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Gaigalas, G. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Institute of Theoretical Physics and Astronomy, Vilnius University, A. Gostauto 12, LT-01108 Vilnius (Lithuania); Zigas, L. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania)]. E-mail: kkol@vpu.lt; Pauliukas, A. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Zaltauskas, R. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Cerskus, A. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Narusis, J. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Institute of Theoretical Physics and Astronomy, Vilnius University, A. Gostauto 12, LT-01108 Vilnius (Lithuania); Kvedaravicius, A. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania)

2007-03-15

The energy levels of valence bands (VB) and core levels (CL) of the BiSI crystals have been investigated theoretically. The molecular model of this crystal was used for calculation of VB and CL by the unrestricted Hartree-Fock method using GAMESS program, with Hw and MINI basis set. The molecular cluster consisting of 20 molecules of BiSI was used for calculations of averaged total density of states including atom vibrations. The spectra of averaged total density of states from VB of BiSI cluster has been compared with experimental X-ray photoelectron spectra (XPS) of VB of SbSI crystal. The results clarify that the atomic vibrations is one of possible reasons for the smoother appearance of the experimental XPS. The investigation of vibrational spectrum reveals new experimental information about the reflection spectrum of BiSI crystals. The cluster model calculations have shown that the splitting of the CL in the BiSI may be caused by the photoelectron emission from the atoms at the surface that is in different valence states. The cluster model calculation showed that splitting energy of CL depends on difference of ionic charges of the same atoms at the edges of BiSI cluster.

Electronic structure of the BiSI cluster

International Nuclear Information System (INIS)

Audzijonis, A.; Gaigalas, G.; Zigas, L.; Pauliukas, A.; Zaltauskas, R.; Cerskus, A.; Narusis, J.; Kvedaravicius, A.

2007-01-01

The energy levels of valence bands (VB) and core levels (CL) of the BiSI crystals have been investigated theoretically. The molecular model of this crystal was used for calculation of VB and CL by the unrestricted Hartree-Fock method using GAMESS program, with Hw and MINI basis set. The molecular cluster consisting of 20 molecules of BiSI was used for calculations of averaged total density of states including atom vibrations. The spectra of averaged total density of states from VB of BiSI cluster has been compared with experimental X-ray photoelectron spectra (XPS) of VB of SbSI crystal. The results clarify that the atomic vibrations is one of possible reasons for the smoother appearance of the experimental XPS. The investigation of vibrational spectrum reveals new experimental information about the reflection spectrum of BiSI crystals. The cluster model calculations have shown that the splitting of the CL in the BiSI may be caused by the photoelectron emission from the atoms at the surface that is in different valence states. The cluster model calculation showed that splitting energy of CL depends on difference of ionic charges of the same atoms at the edges of BiSI cluster

Higher Capacity, Improved Conductive Matrix VB2/Air Batteries (Postprint)

Science.gov (United States)

2016-02-18

gravimetric capacity five-fold higher than the 2 e− oxidation of the widely used zinc alkaline anode. One challenge to the implementation of VB2/air...VB2 has an intrinsic gravimetric capacity five fold higher than the 2 e− oxidation of the widely used zinc alkaline anode. One challenge to the...to ameliorate this effect through advanced anode configurations with an improved conductive matrix. Materials and Methods Anodes were prepared using

Large shift and small broadening of Br2 valence band upon dimer formation with H2O: an ab initio study.

Science.gov (United States)

Franklin-Mergarejo, Ricardo; Rubayo-Soneira, Jesus; Halberstadt, Nadine; Ayed, Tahra; Bernal-Uruchurtu, Margarita I; Hernández-Lamoneda, Ramón; Janda, Kenneth C

2011-06-16

Valence electronic excitation spectra are calculated for the H(2)O···Br(2) complex using highly correlated ab initio potentials for both the ground and the valence electronic excited states and a 2-D approximation for vibrational motion. Due to the strong interaction between the O-Br and the Br-Br stretching motions, inclusion of these vibrations is the minimum necessary for the spectrum calculation. A basis set calculation is performed to determine the vibrational wave functions for the ground electronic state and a wave packet simulation is conducted for the nuclear dynamics on the excited state surfaces. The effects of both the spin-orbit interaction and temperature on the spectra are explored. The interaction of Br(2) with a single water molecule induces nearly as large a shift in the spectrum as is observed for an aqueous solution. In contrast, complex formation has a remarkably small effect on the T = 0 K width of the valence bands due to the fast dissociation of the dihalogen bond upon excitation. We therefore conclude that the widths of the spectra in aqueous solution are mostly due to inhomogeneous broadening. © 2011 American Chemical Society

Mapping of the antigenic and allergenic epitopes of Lol p VB using gene fragmentation.

Science.gov (United States)

Ong, E K; Knox, R B; Singh, M B

1995-03-01

The recombinant proteins of Lol p VA and Lol p VB expressed in E. coli reacted with IgE antibodies from sera of allergic patients and mAbs FMC A7 and PpV1. Cross-absorption analyses using these recombinant proteins showed that Lol p VA and Lol p VB possess both similar and unique IgE binding determinants. Gene fragmentation was utilized to localize the antigenic and allergenic determinants of Lol p VB. When full-length cDNA of Lol p VB was digested into three fragments and expressed as the fusions from the glutathione transferase of pGEX vectors, fragments Met1-Val196 and Asp197-Val339 bound IgE while fragment Met1-Pro96 did not. The data suggest that there are at least two IgE binding determinants in Lol p VB. In addition, only fragment Met1-Val196 reacted with mAb PpV1. The localization of these determinants was further resolved using random fragment expression libraries. The mAb PpV1 determinant was near the N-terminal region of Lol p VB molecule. The IgE binding determinants were distributed in the central region: region I (amino acids 111-195) and II (199-254). These IgE binding determinants are conserved in Lol p VA.

Decoding emotional valence from electroencephalographic rhythmic activity.

Science.gov (United States)

Celikkanat, Hande; Moriya, Hiroki; Ogawa, Takeshi; Kauppi, Jukka-Pekka; Kawanabe, Motoaki; Hyvarinen, Aapo

2017-07-01

We attempt to decode emotional valence from electroencephalographic rhythmic activity in a naturalistic setting. We employ a data-driven method developed in a previous study, Spectral Linear Discriminant Analysis, to discover the relationships between the classification task and independent neuronal sources, optimally utilizing multiple frequency bands. A detailed investigation of the classifier provides insight into the neuronal sources related with emotional valence, and the individual differences of the subjects in processing emotions. Our findings show: (1) sources whose locations are similar across subjects are consistently involved in emotional responses, with the involvement of parietal sources being especially significant, and (2) even though the locations of the involved neuronal sources are consistent, subjects can display highly varying degrees of valence-related EEG activity in the sources.

X-ray photoelectron spectra and electronic structure of quasi-one-dimensional SbSeI crystals

Directory of Open Access Journals (Sweden)

J.Grigas

2007-01-01

Full Text Available The paper presents the X-ray photoelectron spectra (XPS of the valence band (VB and of the principal core levels from the (110 and (001 crystal surfaces for the quasi-one-dimensional high permittivity SbSeI single crystal isostructural to ferroelectric SbSI. The XPS were measured with monochromatized Al Ka radiation in the energy range of 0-1400 eV at room temperature. The VB is located from 1.6 to 20 eV below the Fermi level. Experimental energies of the VB and core levels are compared with the results of theoretical ab initio calculations of the molecular model of the SbSeI crystal. The electronic structure of the VB is revealed. Shifts in the core-level binding energies of surface atoms relative to bulk ones, which show a dependency on surface crystallography, have been observed. The chemical shifts of the core levels (CL in the SbSeI crystal for the Sb, I and Se states are obtained.

Investigation of the electronic structure of the BiSBr and BiSeBr clusters by density functional method

International Nuclear Information System (INIS)

Audzijonis, A.; Gaigalas, G.; Zigas, L.; Pauliukas, A.; Zaltauskas, R.; Kvedaravicius, A.; Cerskus, A.

2008-01-01

The energy levels of valence bands (VB) of the BiSBr and BiSeBr crystals have been calculated for investigation of the photoelectron emission spectra of BiSBr, BiSeBr and BiSI crystals. The molecular model of this crystal has been used for the calculation of VB by the Density Functional Theory (DFT) method. The molecular cluster, consisting of 20 molecules of BiSBr, BiSeBr, has been used for calculations of averaged total density of states, including atom vibrations. The spectra of the averaged total density of states from VB of BiSBr and BiSeBr clusters have been compared with the experimental photoelectron emission spectra from VB of BiSI crystals. The results clarify that the atomic vibrations in A 5 B 6 C 7 type crystals with chain structure create a smoother appearance of the averaged total density of state spectrum and the experimental X-ray photoemission spectra (XPS)

Electron momentum distribution and electronic response of ceramic borides

Energy Technology Data Exchange (ETDEWEB)

Heda, N.L. [Department of Pure and Applied Physics, University of Kota, Kota 324005 (India); Meena, B.S.; Mund, H.S. [Department of Physics, Mohanlal Sukhadia University, Udaipur 313001 (India); Sahariya, Jagrati [Department of Physics, Manipal University, Jaipur 303007 (India); Kumar, Kishor [Department of Physics, Mohanlal Sukhadia University, Udaipur 313001 (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, Mohanlal Sukhadia University, Udaipur 313001 (India)

2017-03-15

Isotropic Compton profiles of transition metal based ceramics TaB and VB have been measured using {sup 137}Cs (661.65 keV) γ-ray Compton spectrometer. The experimental momentum densities are compared with those deduced using linear combination of atomic orbitals (LCAO) with Hartree-Fock (HF), density functional theory (DFT) with Wu-Cohen generalized gradient approximation (WCGGA) and also the hybridization of HF and DFT (namely B3PW and PBE0) schemes. It is found that LCAO-DFT-WCGGA scheme based profiles give an overall better agreement with the experimental data, for both the borides. In addition, we have computed the Mulliken's population (MP) charge transfer data, energy bands, density of states and Fermi surface topology of both the borides using full potential-linearized augmented plane wave (FP-LAPW) and LCAO methods with DFT-WCGGA scheme. Cross-overs of Fermi level by the energy bands corresponding to B-2p and valence d-states of transition metals lead to metallic character in both the compounds. Equal-valence-electron-density profiles and MP analysis suggest more ionic character of VB than that of TaB.

Attractive electron correlation in wide band gap semiconductors by electron-photon interaction

International Nuclear Information System (INIS)

Takeda, Hiroyuki; Yoshino, Katsumi

2004-01-01

We theoretically demonstrate attractive electron correlation in wide band gap semiconductors by electron-photon interaction. At low temperature, wavevectors of electromagnetic waves absorbed in wide band gap semiconductors cannot be neglected for wavevectors of electron waves; that is, electromagnetic waves affect the movements of electrons. In particular, attractive interaction occurs between two electrons when one electron changes from a valence band to a conduction band and the other electron changes from a conduction band to a valence band

A study of the valence shell electronic states of s-triazine by photoabsorption spectroscopy and ab initio calculations

Energy Technology Data Exchange (ETDEWEB)

Holland, D.M.P., E-mail: david.holland@stfc.ac.uk [Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD (United Kingdom); Shaw, D.A. [Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD (United Kingdom); Stener, M.; Decleva, P. [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Via L. Giorgieri, I-34127 Trieste (Italy); Consorzio Interuniversitario Nazionale per la Scienze e Tecnologia dei Materiali, INSTM, Unità di Trieste (Italy); CNR-IOM, Trieste (Italy); Coriani, S. [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Via L. Giorgieri, I-34127 Trieste (Italy); Consorzio Interuniversitario Nazionale per la Scienze e Tecnologia dei Materiali, INSTM, Unità di Trieste (Italy); Aarhus Institute of Advanced Studies, Aarhus University, 8000 Aarhus C (Denmark)

2016-09-30

Highlights: • The valence shell photoabsorption spectrum of s-triazine has been measured. • Electronic structure calculated with TDDFT and coupled cluster approaches. • Assignments proposed for Rydberg and valence states. • Mixing between Rydberg and valence states important. - Abstract: The absolute photoabsorption cross section of s-triazine has been measured between 4 and 40 eV, and is dominated by bands associated with valence states. Structure due to Rydberg excitations is both weak and irregular. Jahn-Teller interactions affect the vibronic structure observed in the Rydberg absorption bands due to excitation from the 1e″ or 6e′ orbitals. The interpretation of the experimental spectrum has been guided by transition energies and oscillator strengths, for Rydberg and valence states, calculated with the time-dependent version of density functional theory and with the coupled cluster linear response approach. The theoretical studies indicate that Rydberg/Rydberg and Rydberg/valence mixing is important.

Determination of conduction and valence band electronic structure ...

Indian Academy of Sciences (India)

shifts in the rutile Ti d-band to lower energy with respect to anatase, i.e., ... requires excitation with UV light due to its wide band ... RIXS maps were compared to the theoretical results .... optical methods are insufficient, such as dark samples.

Professional ASPNET 35 SP1 Edition In C# and VB

CERN Document Server

Evjen, Bill; Rader, Devin

2009-01-01

Professional ASP.NET 3.5 SP1 In C# and VB. ASP.NET 3.5 brings the power of Visual Studio® 2008 along with the multitude of language improvements in C# 2008 and Visual Basic® 2008 as well as powerful new technology called LINQ, together with the ASP.NET 2.0 Framework you already know and love. Packed with valuable coverage of ASP.NET 3.5 SP1, this essential resource offers both C# and VB examples throughout the book, and shares new and updated content on the ADO.NET Entity Framework, ADO.NET Dynamic Data, and ADO.NET Data Services. While ASP.NET 3.5 boasts server controls like the ListView and

Determination of the valence-band offset of CdS/CIS solar cell devices by target factor analysis

Energy Technology Data Exchange (ETDEWEB)

Niles, D.W.; Contreras, M.; Ramanathan, K.; Noufi, R. [National Renewable Energy Lab., Golden, CO (United States)

1996-05-01

X-ray photoemission spectroscopy (XPS) is used to determine and compare the valence-band offsets ({Delta}E{sub v}) for CdS grown by chemical bath deposition on single-crystal and thin-film CuInSe{sub 2} (CIS). The thin-film CIS device was suitable for photovoltaic energy production. By sputtering through the CdS/CIS interface and reducing the depth profile with target factor analysis, the magnitude of {Delta}E{sub v} was determined to be {Delta}E{sub v} = 1.06 {+-} 0.15 eV for both the single-crystal and thin-film interfaces. This determination of {Delta}E{sub v} is about 0.25 eV larger than many previously reported estimations CdS grown by physical vapor deposition on CIS and helps explain the record performance of CdS/CIS photovoltaic devices.

Ultrawide band gap amorphous oxide semiconductor, Ga–Zn–O

Energy Technology Data Exchange (ETDEWEB)

Kim, Junghwan, E-mail: JH.KIM@lucid.msl.titech.ac.jp [Materials and Structures Laboratory, Tokyo Institute of Technology, Mailbox R3-4, 4259 Nagatsuta, Midori-ku, Yokohama (Japan); Miyokawa, Norihiko; Sekiya, Takumi; Ide, Keisuke [Materials and Structures Laboratory, Tokyo Institute of Technology, Mailbox R3-4, 4259 Nagatsuta, Midori-ku, Yokohama (Japan); Toda, Yoshitake [Materials Research Center for Element Strategy, Tokyo Institute of Technology, Mailbox SE-6, 4259 Nagatsuta, Midori-ku, Yokohama (Japan); Hiramatsu, Hidenori; Hosono, Hideo; Kamiya, Toshio [Materials and Structures Laboratory, Tokyo Institute of Technology, Mailbox R3-4, 4259 Nagatsuta, Midori-ku, Yokohama (Japan); Materials Research Center for Element Strategy, Tokyo Institute of Technology, Mailbox SE-6, 4259 Nagatsuta, Midori-ku, Yokohama (Japan)

2016-09-01

We fabricated amorphous oxide semiconductor films, a-(Ga{sub 1–x}Zn{sub x})O{sub y}, at room temperature on glass, which have widely tunable band gaps (E{sub g}) ranging from 3.47–4.12 eV. The highest electron Hall mobility ~ 7 cm{sup 2} V{sup −1} s{sup −1} was obtained for E{sub g} = ~ 3.8 eV. Ultraviolet photoemission spectroscopy revealed that the increase in E{sub g} with increasing the Ga content comes mostly from the deepening of the valence band maximum level while the conduction band minimum level remains almost unchanged. These characteristics are explained by their electronic structures. As these films can be fabricated at room temperature on plastic, this achievement extends the applications of flexible electronics to opto-electronic integrated circuits associated with deep ultraviolet region. - Highlights: • Incorporation of H/H{sub 2}O stabilizes the amorphous phase. • Ultrawide band gap (~ 3.8 eV) amorphous oxide semiconductor was fabricated. • The increase in band gap comes mostly from the deepening of the valence band maximum level. • Donor level is more likely aligned to the valence band maximum level.

Valence holes observed in nanodiamonds dispersed in water

Science.gov (United States)

Petit, Tristan; Pflüger, Mika; Tolksdorf, Daniel; Xiao, Jie; Aziz, Emad F.

2015-02-01

Colloidal dispersion is essential for most nanodiamond applications, but its influence on nanodiamond electronic properties remains unknown. Here we have probed the electronic structure of oxidized detonation nanodiamonds dispersed in water by using soft X-ray absorption and emission spectroscopies at the carbon and oxygen K edges. Upon dispersion in water, the π* transitions from sp2-hybridized carbon disappear, and holes in the valence band are observed.Colloidal dispersion is essential for most nanodiamond applications, but its influence on nanodiamond electronic properties remains unknown. Here we have probed the electronic structure of oxidized detonation nanodiamonds dispersed in water by using soft X-ray absorption and emission spectroscopies at the carbon and oxygen K edges. Upon dispersion in water, the π* transitions from sp2-hybridized carbon disappear, and holes in the valence band are observed. Electronic supplementary information (ESI) available: Experimental methods, details on XAS/XES normalization and background correction procedures. See DOI: 10.1039/c4nr06639a

Thermal evolution of the band edges of 6H-SiC: X-ray methods compared to the optical band gap

International Nuclear Information System (INIS)

Miedema, P.S.; Beye, M.; Könnecke, R.; Schiwietz, G.; Föhlisch, A.

2014-01-01

Highlights: • Conduction band minima (CBM) of 6H-SiC are estimated with Si 2p XAS. • Valence band maxima (VBM) of 6H-SiC are estimated with non-resonant Si 2p XES. • Temperature-dependent VBM and CBM of 6H-SiC show asymmetric band gap closing. • XAS, XES and RIXS band gap estimates are compared with the optical band gap. • XAS + XES versus optical band gap provides core-excitonic screening energies. - Abstract: The band gap of semiconductors like silicon and silicon carbide (SiC) is the key for their device properties. In this research, the band gap of 6H-SiC and its temperature dependence were analyzed with silicon 2p X-ray absorption spectroscopy (XAS), X-ray emission spectroscopy (XES) and resonant inelastic X-ray scattering (RIXS) allowing for a separate analysis of the conduction-band minimum (CBM) and valence-band maximum (VBM) components of the band gap. The temperature-dependent asymmetric band gap shrinking of 6H-SiC was determined with a valence-band slope of +2.45 × 10 −4 eV/K and a conduction-band slope of −1.334 × 10 −4 eV/K. The apparent asymmetry, e.g., that two thirds of the band-gap shrinking with increasing temperature is due to the VBM evolution in 6H-SiC, is similar to the asymmetry obtained for pure silicon before. The overall band gap temperature-dependence determined with XAS and non-resonant XES is compared to temperature-dependent optical studies. The core-excitonic binding energy appearing in the Si 2p XAS is extracted as the main difference. In addition, the energy loss of the onset of the first band in RIXS yields to values similar to the optical band gap over the tested temperature range

Micro-Valences: Affective valence in neutral everyday objects

Directory of Open Access Journals (Sweden)

Sophie eLebrecht

2012-04-01

Full Text Available Affective valence influences both our cognition and our perception of the world. Indeed, the speed and quality with which we recognize objects in a visual scene can vary dramatically depending on its affective content. However, affective processing of visual objects has been typically studied using only stimuli with strong affective valences (e.g., guns or roses. Here we explore whether affective valence must be strong or obvious to exert an effect on our perception. We conclude that the majority of objects carry some affective valence (micro-valences and, thus, nominally neutral objects are not really neutral. Functionally, the perception of valence in everyday objects facilitates perceptually-driven choice behavior, decision-making, and affective responses.

Hetero-gate-dielectric double gate junctionless transistor (HGJLT) with reduced band-to-band tunnelling effects in subthreshold regime

International Nuclear Information System (INIS)

Ghosh, Bahniman; Mondal, Partha; Akram, M. W.; Bal, Punyasloka; Salimath, Akshay Kumar

2014-01-01

We propose a hetero-gate-dielectric double gate junctionless transistor (HGJLT), taking high-k gate insulator at source side and low-k gate insulator at drain side, which reduces the effects of band-to-band tunnelling (BTBT) in the sub-threshold region. A junctionless transistor (JLT) is turned off by the depletion of carriers in the highly doped thin channel (device layer) which results in a significant band overlap between the valence band of the channel region and the conduction band of the drain region, due to off-state drain bias, that triggers electrons to tunnel from the valence band of the channel region to the conduction band of the drain region leaving behind holes in the channel. These effects of band-to-band tunnelling increase the sub-threshold leakage current, and the accumulation of holes in the channel forms a parasitic bipolar junction transistor (n–p–n BJT for channel JLT) in the lateral direction by the source (emitter), channel (base) and drain (collector) regions in JLT structure in off-state. The proposed HGJLT reduces the subthreshold leakage current and suppresses the parasitic BJT action in off-state by reducing the band-to-band tunnelling probability. (semiconductor devices)

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.

Deduction of the chemical state and the electronic structure of Nd{sub 2}Fe{sub 14}B compound from X-ray photoelectron spectroscopy core-level and valence-band spectra

Energy Technology Data Exchange (ETDEWEB)

Wang, Jing; Liang, Le [School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240 (China); Zhang, Lanting, E-mail: lantingzh@sjtu.edu.cn, E-mail: lmsun@sjtu.edu.cn [School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240 (China); Hirano Institute for Materials Innovation, Shanghai Jiao Tong University, Shanghai 200240 (China); Sun, Limin, E-mail: lantingzh@sjtu.edu.cn, E-mail: lmsun@sjtu.edu.cn [Instrumental Analysis Center, Shanghai Jiao Tong University, Shanghai 200240 (China); Hirano, Shinichi [Hirano Institute for Materials Innovation, Shanghai Jiao Tong University, Shanghai 200240 (China)

2014-10-28

Characterization of chemical state and electronic structure of the technologically important Nd{sub 2}Fe{sub 14}B compound is attractive for understanding the physical nature of its excellent magnetic properties. X-ray photoelectron spectroscopy (XPS) study of such rare-earth compound is important and also challenging due to the easy oxidation of surface and small photoelectron cross-sections of rare-earth 4f electrons and B 2p electrons, etc. Here, we reported an investigation based on XPS spectra of Nd{sub 2}Fe{sub 14}B compound as a function of Ar ion sputtering time. The chemical state of Fe and that of B in Nd{sub 2}Fe{sub 14}B compound can be clearly determined to be 0 and −3, respectively. The Nd in Nd{sub 2}Fe{sub 14}B compound is found to have the chemical state of close to +3 instead of +3 as compared with the Nd in Nd{sub 2}O{sub 3}. In addition, by comparing the valence-band spectrum of Nd{sub 2}Fe{sub 14}B compound to that of the pure Fe, the contributions from Nd, Fe, and B to the valence-band structure of Nd{sub 2}Fe{sub 14}B compound is made more clear. The B 2p states and B 2s states are identified to be at ∼11.2 eV and ∼24.6 eV, respectively, which is reported for the first time. The contribution from Nd 4f states can be identified both in XPS core-level spectrum and XPS valence-band spectrum. Although Nd 4f states partially hybridize with Fe 3d states, Nd 4f states are mainly localized in Nd{sub 2}Fe{sub 14}B compound.

Electronic structures and Eu3+ photoluminescence behaviors in Y2Si2O7 and La2Si2O7

International Nuclear Information System (INIS)

Zhang Zhiya; Wang Yuhua; Zhang Feng; Cao Haining

2011-01-01

Research highlights: → Host excitation near the band gap of Y 2 Si 2 O 7 and La 2 Si 2 O 7 is analyzed. → The calculated result well explains Eu 3+ PL behaviors in Y 2 Si 2 O 7 and La 2 Si 2 O 7 . → The electronic structure and Eu 3+ VUV PL in La 2 Si 2 O 7 are first estimated. - Abstract: The electronic structures and linear optical properties of Y 2 Si 2 O 7 (YSO) and La 2 Si 2 O 7 (LSO) are calculated by LDA method based on the theory of DFT. Both YSO and LSO are direct-gap materials with the direct band gap of 5.89 and 6.06 eV, respectively. The calculated total and partial density of states indicate that in both YSO and LSO the valence band (VB) is mainly constructed from O 2p and the conduction band (CB) is mostly formed from Y 4d or La 5d. Both the calculated VB and CB of YSO exhibit relatively wider dispersion than that of LSO. In addition, the CB of YSO presents more electronic states. Meanwhile, the VB of LSO shows narrower energy distribution with higher electronic states density. The theoretical absorption of YSO shows larger bandwidth and higher intensity than that of LSO. The results are compared with the experimental host excitations and impurity photoluminescence in Eu 3+ -doped YSO and LSO.

Levels of valence

Directory of Open Access Journals (Sweden)

Vera eShuman

2013-05-01

Full Text Available The distinction between the positive and the negative is fundamental in our emotional life. In appraisal theories, in particular in the component process model of emotion (Scherer, 1984, 2010, qualitatively different types of valence are proposed based on appraisals of (unpleasantness, goal obstructiveness/conduciveness, low or high power, self- (incongruence, and moral badness/goodness. This multifaceted conceptualization of valence is highly compatible with the frequent observation of mixed feelings in real life. However, it seems to contradict the one-dimensional conceptualization of valence often encountered in psychological theories, and the notion of valence as a common currency used to explain choice behavior. Here, we propose a framework to integrate the seemingly disparate conceptualizations of multifaceted valence and one-dimensional valence by suggesting that valence should be conceived at different levels, micro and macro. Micro-valences correspond to qualitatively different types of evaluations, potentially resulting in mixed feelings, whereas one-dimensional macro-valence corresponds to an integrative common currency to compare alternatives for choices. We propose that conceptualizing levels of valence may focus research attention on the mechanisms that relate valence at one level (micro to valence at another level (macro, leading to new hypotheses and addressing various concerns that have been raised about the valence concept, such as the valence-emotion relation.

Levels of Valence

Science.gov (United States)

Shuman, Vera; Sander, David; Scherer, Klaus R.

2013-01-01

The distinction between the positive and the negative is fundamental in our emotional life. In appraisal theories, in particular in the component process model of emotion (Scherer, 1984, 2010), qualitatively different types of valence are proposed based on appraisals of (un)pleasantness, goal obstructiveness/conduciveness, low or high power, self-(in)congruence, and moral badness/goodness. This multifaceted conceptualization of valence is highly compatible with the frequent observation of mixed feelings in real life. However, it seems to contradict the one-dimensional conceptualization of valence often encountered in psychological theories, and the notion of valence as a common currency used to explain choice behavior. Here, we propose a framework to integrate the seemingly disparate conceptualizations of multifaceted valence and one-dimensional valence by suggesting that valence should be conceived at different levels, micro and macro. Micro-valences correspond to qualitatively different types of evaluations, potentially resulting in mixed feelings, whereas one-dimensional macro-valence corresponds to an integrative “common currency” to compare alternatives for choices. We propose that conceptualizing levels of valence may focus research attention on the mechanisms that relate valence at one level (micro) to valence at another level (macro), leading to new hypotheses, and addressing various concerns that have been raised about the valence concept, such as the valence-emotion relation. PMID:23717292

Injection Molding Parameters Calculations by Using Visual Basic (VB) Programming

Science.gov (United States)

Tony, B. Jain A. R.; Karthikeyen, S.; Alex, B. Jeslin A. R.; Hasan, Z. Jahid Ali

2018-03-01

Now a day’s manufacturing industry plays a vital role in production sectors. To fabricate a component lot of design calculation has to be done. There is a chance of human errors occurs during design calculations. The aim of this project is to create a special module using visual basic (VB) programming to calculate injection molding parameters to avoid human errors. To create an injection mold for a spur gear component the following parameters have to be calculated such as Cooling Capacity, Cooling Channel Diameter, and Cooling Channel Length, Runner Length and Runner Diameter, Gate Diameter and Gate Pressure. To calculate the above injection molding parameters a separate module has been created using Visual Basic (VB) Programming to reduce the human errors. The outcome of the module dimensions is the injection molding components such as mold cavity and core design, ejector plate design.

Implications of orbital hybridization on the electronic properties of doped quantum dots: the case of Cu:CdSe

Science.gov (United States)

Wright, Joshua T.; Forsythe, Kyle; Hutchins, Jamie; Meulenberg, Robert W.

2016-04-01

This paper investigates how chemical dopants affect the electronic properties of CdSe quantum dots (QDs) and why a model that incorporates the concepts of orbital hybridization must be used to understand these properties. Extended X-ray absorption fine structure spectroscopy measurements show that copper dopants in CdSe QDs occur primarily through a statistical doping mechanism. Ultraviolet photoemission spectroscopy (UPS) experiments provide a detailed insight on the valence band (VB) structure of doped and undoped QDs. Using UPS measurements, we are able to observe photoemission from the Cu d-levels above VB maximum of the QDs which allows a complete picture of the energy band landscape of these materials. This information provides insights into many of the physical properties of doped QDs, including the highly debated near-infrared photoluminescence in Cu doped CdSe QDs. We show that all our results point to a common theme of orbital hybridization in Cu doped CdSe QDs which leads to optically and electronically active states below the conduction band minimum. Our model is supported from current-voltage measurements of doped and undoped materials, which exhibit Schottky to Ohmic behavior with Cu doping, suggestive of a tuning of the lowest energy states near the Fermi level.This paper investigates how chemical dopants affect the electronic properties of CdSe quantum dots (QDs) and why a model that incorporates the concepts of orbital hybridization must be used to understand these properties. Extended X-ray absorption fine structure spectroscopy measurements show that copper dopants in CdSe QDs occur primarily through a statistical doping mechanism. Ultraviolet photoemission spectroscopy (UPS) experiments provide a detailed insight on the valence band (VB) structure of doped and undoped QDs. Using UPS measurements, we are able to observe photoemission from the Cu d-levels above VB maximum of the QDs which allows a complete picture of the energy band landscape of

Photoemission investigation of the ZnSe/CdTe heterojunction band discontinuity

International Nuclear Information System (INIS)

Nelson, A.J.

1995-01-01

Synchrotron radiation soft x-ray photoemission spectroscopy and reflection high-energy electron diffraction were used to investigate the structural and electronic properties at the ZnSe/CdTe(100) heterojunction interface. ZnSe overlayers were sequentially grown in steps on p-type CdTe(100) single crystals at 200 degree C. In situ photoemission measurements were acquired after each growth in order to observe changes in the valence band electronic structure as well as changes in the Cd 4d, Zn 3d, and Te 4d core lines. The results were used to correlate the interfacial chemistry with the electronic structure and to directly determine the ZnSe/CdTe heterojunction valence band discontinuity and the consequent heterojunction band diagram. Results of these measurements reveal that the valence band offset is ΔE v =0.20 eV. copyright 1995 American Institute of Physics

Valence band photoemission studies of clean metals

International Nuclear Information System (INIS)

Wehner, P.S.

1978-04-01

The application of Angle-Resolved Photoelectron Spectroscopy (ARPES) to crystalline solids and the utilization of such studies to illuminate several questions concerning the detailed electronic structure of such materials, are discussed. Specifically, by construction of a Direct Transition (DT) model and the utilization of energy-dependent angle-resolved normal photoemission in the photon energy range 32 eV < or = hν < or = 200 eV, the bulk band structure of copper is experimentally mapped out along three different directions in the Brillouin Zone; GAMMA to K, GAMMA to L, and GAMMA to X. In addition, various effects which influence the obtainable resolution in vector k-space, namely, thermal disorder, momentum broadening, and band mixing, are discussed and are shown to place severe limitations on the applicability of the DT model. Finally, a model for Angle-Resolved X-ray Photoelectron Spectroscopy (ARXPS) based on the symmetry of the initial-state wavefunctions is presented and compared to experimental results obtained from copper single crystals

Valence one-electron and shake-up ionization bands of fluorene, carbazole and dibenzofuran

International Nuclear Information System (INIS)

Reza Shojaei, S.H.; Morini, Filippo; Deleuze, Michael S.

2013-01-01

Highlights: • The photoelectron spectra of the title compounds are assigned in details. • Shake-up lines are found to severely contaminate both π- and σ-ionization bands. • σ-ionization onsets are subject to severe vibronic coupling complications. • We compare the results of OVGF, ADC(3) and TDDFT calculations. - Abstract: A comprehensive study of the He (I) ultra-violet photoelectron spectra of fluorene, carbazole and dibenzofuran is presented with the aid of one-particle Green’s Function calculations employing the outer-valence Green’s Function (OVGF) approach and the third-order algebraic diagrammatic construction [ADC(3)] scheme, along with Dunning’s correlation consistent basis sets of double and triple zeta quality (cc-pVDZ, cc-pVTZ). Extrapolations of the ADC(3) results for the outermost one-electron π-ionization energies to the cc-pVTZ basis set enable theoretical insights into He (I) measurements within ∼0.15 eV accuracy, up to the σ-ionization onset. The lower ionization energy of carbazole is the combined result of mesomeric and electronic relaxation effects. OVGF/cc-pVDZ or OVGF/cc-pVTZ pole strengths smaller than 0.85 systematically corroborate a breakdown of the orbital picture of ionization at the ADC(3) level. Comparison is made with calculations of the lowest doublet–doublet excitation energies of the radical cation of fluorene, by means of time-dependent density functional theory (TDDFT)

Band alignment of type I at (100ZnTe/PbSe interface

Directory of Open Access Journals (Sweden)

Igor Konovalov

2016-06-01

Full Text Available A junction of lattice-matched cubic semiconductors ZnTe and PbSe results in a band alignment of type I so that the narrow band gap of PbSe is completely within the wider band gap of ZnTe. The valence band offset of 0.27 eV was found, representing a minor barrier during injection of holes from PbSe into ZnTe. Simple linear extrapolation of the valence band edge results in a smaller calculated band offset, but a more elaborate square root approximation was used instead, which accounts for parabolic bands. PbSe was electrodeposited at room temperature with and without Cd2+ ions in the electrolyte. Although Cd adsorbs at the surface, the presence of Cd in the electrolyte does not influence the band offset.

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).

Valence band electronic structure of Ho-doped La0.67Ca0.33MnO3 using ultra-violet photoemission spectroscopy

Science.gov (United States)

Rout, S. K.; Mukharjee, R. N.; Mishra, D. K.; Roul, B. K.; Sekhar, B. R.; Dalai, M. K.

2017-05-01

In this manuscript we report the valence band electronic structure of Ho doped La0.67Ca0.33MnO3 using ultraviolet photoemission spectroscopy. We compared the density of states of La0.67Ca0.33MnO3, La0.67Ca0.3Ho0.03MnO3 and La0.64Ho0.03Ca0.33MnO3 near the Fermi level at various temperatures. Significant amount of changes have been observed at higher temperatures (220 K and 300 K) where the near Fermi level density of states increases with Ho doping into La0.67Ca0.33MnO3 indicating the enhancement of magnitude of change in metallicity (conductivity).

Effect of Mn doping on the structural and optical properties of ZrO2 thin films prepared by sol–gel method

International Nuclear Information System (INIS)

Berlin, I. John; Lekshmy, S. Sujatha; Ganesan, V.; Thomas, P.V.; Joy, K.

2014-01-01

Homogeneous and transparent Mn doped ZrO 2 thin films were prepared by sol–gel dip coating method. The films were annealed in air atmosphere at 500 °C. The X-ray diffraction pattern of the undoped ZrO 2 thin film revealed a mixed phase of tetragonal and monoclinic ZrO 2 with preferred orientations along T(111) and M(− 111). Grazing Incidence X-ray Diffraction of Mn doped ZrO 2 thin films reveals the introduction of Mn interstitial in ZrO 2 which stabilize the mixed phase of ZrO 2 into tetragonal phase. Atomic force microscope image shows the addition of catalyst (Mn) which stops isotropic agglomeration of particles, instead of anisotropic agglomeration that occurred resulting in growth of particles in certain direction. Average transmittances of > 70% (in UV–vis region) were observed for all samples. The optical band gap decreased from 5.72 to 4.52 eV with increase in Mn doping concentration. The reduced band gap is due to the introduction of impurity levels in the band gap, by incorporation of the metal ions into the ZrO 2 lattice. The d-electron of Mn (t 2g level) can easily overlap with the ZrO 2 's valence band (VB) because t 2g of Mn is very close to VB of ZrO 2 . This overlap caused a wide VB and consequently decreases the band gap of ZrO 2 . The photoluminescence (PL) spectrum of undoped zirconia thin film exhibits an intense near band edge emission peak at 392.5 nm (3.15 eV) and weak emission peaks at 304 (4.07 eV), 604 nm (2.05 eV) and 766 nm (1.61 eV). Additional PL peaks were observed for Mn doped ZrO 2 located at around 420, 447 (blue), 483 (blue) and 529 (green) nm respectively. These peaks were due to the redox properties of various valence state of Mn in ZrO 2 . The prepared Mn doped ZrO 2 thin films can be applied in optical devices. - Highlights: • Mn-doped ZrO 2 thin films were prepared by sol–gel dip coating method. • Introduction of Mn interstitial in ZrO 2 stabilizes ZrO 2 into tetragonal phase. • The optical band gap

First-principle natural band alignment of GaN / dilute-As GaNAs alloy

Directory of Open Access Journals (Sweden)

Chee-Keong Tan

2015-01-01

Full Text Available Density functional theory (DFT calculations with the local density approximation (LDA functional are employed to investigate the band alignment of dilute-As GaNAs alloys with respect to the GaN alloy. Conduction and valence band positions of dilute-As GaNAs alloy with respect to the GaN alloy on an absolute energy scale are determined from the combination of bulk and surface DFT calculations. The resulting GaN / GaNAs conduction to valence band offset ratio is found as approximately 5:95. Our theoretical finding is in good agreement with experimental observation, indicating the upward movements of valence band at low-As content dilute-As GaNAs are mainly responsible for the drastic reduction of the GaN energy band gap. In addition, type-I band alignment of GaN / GaNAs is suggested as a reasonable approach for future device implementation with dilute-As GaNAs quantum well, and possible type-II quantum well active region can be formed by using InGaN / dilute-As GaNAs heterostructure.

Electronic structures and Eu{sup 3+} photoluminescence behaviors in Y{sub 2}Si{sub 2}O{sub 7} and La{sub 2}Si{sub 2}O{sub 7}

Energy Technology Data Exchange (ETDEWEB)

Zhang Zhiya, E-mail: zhangzhiya@lzu.edu.cn [Department of Materials Science, School of Physical Science and Technology, Lanzhou University, Lanzhou, 730000 (China); Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou, 730000 (China); Wang Yuhua [Department of Materials Science, School of Physical Science and Technology, Lanzhou University, Lanzhou, 730000 (China); Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou, 730000 (China); Zhang Feng [Department of Materials Science, School of Physical Science and Technology, Lanzhou University, Lanzhou, 730000 (China); Cao Haining [Computational Science Center, Korea Institute of Science and Technology, Seoul, 136-791 (Korea, Republic of)

2011-04-14

Research highlights: > Host excitation near the band gap of Y{sub 2}Si{sub 2}O{sub 7} and La{sub 2}Si{sub 2}O{sub 7} is analyzed. > The calculated result well explains Eu{sup 3+} PL behaviors in Y{sub 2}Si{sub 2}O{sub 7} and La{sub 2}Si{sub 2}O{sub 7}. > The electronic structure and Eu{sup 3+} VUV PL in La{sub 2}Si{sub 2}O{sub 7} are first estimated. - Abstract: The electronic structures and linear optical properties of Y{sub 2}Si{sub 2}O{sub 7} (YSO) and La{sub 2}Si{sub 2}O{sub 7} (LSO) are calculated by LDA method based on the theory of DFT. Both YSO and LSO are direct-gap materials with the direct band gap of 5.89 and 6.06 eV, respectively. The calculated total and partial density of states indicate that in both YSO and LSO the valence band (VB) is mainly constructed from O 2p and the conduction band (CB) is mostly formed from Y 4d or La 5d. Both the calculated VB and CB of YSO exhibit relatively wider dispersion than that of LSO. In addition, the CB of YSO presents more electronic states. Meanwhile, the VB of LSO shows narrower energy distribution with higher electronic states density. The theoretical absorption of YSO shows larger bandwidth and higher intensity than that of LSO. The results are compared with the experimental host excitations and impurity photoluminescence in Eu{sup 3+}-doped YSO and LSO.

Band structure of Si/Ge core-shell nanowires along the [110] direction modulated by external uniaxial strain

International Nuclear Information System (INIS)

Peng Xihong; Tang Fu; Logan, Paul

2011-01-01

Strain modulated electronic properties of Si/Ge core-shell nanowires along the [110] direction were reported, on the basis of first principles density-functional theory calculations. In particular, the energy dispersion relationship of the conduction/valence band was explored in detail. At the Γ point, the energy levels of both bands are significantly altered by applied uniaxial strain, which results in an evident change of the band gap. In contrast, for the K vectors far away from Γ, the variation of the conduction/valence band with strain is much reduced. In addition, with a sufficient tensile strain (∼1%), the valence band edge shifts away from Γ, which indicates that the band gap of the Si/Ge core-shell nanowires experiences a transition from direct to indirect. Our studies further showed that effective masses of charge carriers can also be tuned using the external uniaxial strain. The effective mass of the hole increases dramatically with tensile strain, while strain shows a minimal effect on tuning the effective mass of the electron. Finally, the relation between strain and the conduction/valence band edge is discussed thoroughly in terms of site-projected wavefunction characters.

Beginning ASPNET 4 in VB 2010

CERN Document Server

MacDonald, Matthew

2010-01-01

The most up-to-date and comprehensive introductory ASP.NET book you'll find on any shelf, Beginning ASP.NET 4 in VB 2010 guides you through Microsoft's latest technology for building dynamic web sites. This book will enable you to build dynamic web pages on the fly, and assumes only the most basic knowledge of Visual Basic. The book provides exhaustive coverage of ASP.NET, guiding you from your first steps right up to the most advanced techniques, such as querying databases from within a web page and tuning your site for optimal performance. Within these pages, you'll find tips for best practi

Micro-Valences: Affective valence in neutral everyday objects

OpenAIRE

Sophie eLebrecht; Moshe eBar; Lisa F Barrett; Michael J Tarr

2012-01-01

Affective valence influences both our cognition and our perception of the world. Indeed, the speed and quality with which we recognize objects in a visual scene can vary dramatically depending on its affective content. However, affective processing of visual objects has been typically studied using only stimuli with strong affective valences (e.g., guns or roses). Here we explore whether affective valence must be strong or obvious to exert an effect on our perception. We conclude that the maj...

Determination of band offsets at strained NiO and MgO heterojunction for MgO as an interlayer in heterojunction light emitting diode applications

Energy Technology Data Exchange (ETDEWEB)

Singh, S.D., E-mail: devsh@rrcat.gov.in [Raja Ramanna Centre for Advanced Technology, Indore, Madhya Pradesh 452013 (India); Nand, Mangla [Bhabha Atomic Research Centre, Mumbai, Maharashtra 400085 (India); Ajimsha, R.S.; Upadhyay, Anuj; Kamparath, Rajiv; Mukherjee, C.; Misra, P.; Sinha, A.K. [Raja Ramanna Centre for Advanced Technology, Indore, Madhya Pradesh 452013 (India); Jha, S.N. [Bhabha Atomic Research Centre, Mumbai, Maharashtra 400085 (India); Ganguli, Tapas [Raja Ramanna Centre for Advanced Technology, Indore, Madhya Pradesh 452013 (India)

2016-12-15

Highlights: • Valence band offset at NiO/MgO heterojunction is experimentally determined. • Experimentally determined value of 2.3 ± 0.4 eV is significantly larger than the predicted from theoretical calculations. • The value of valence band offset is in corroboration with that estimated from the band transitivity model. • Our result can be used to predict accurately carrier transport and electroluminescence mechanisms for heterojunction LEDs. - Abstract: Valence band offset of 2.3 ± 0.4 eV at strained NiO/MgO heterojunction is determined from photoelectron spectroscopy (PES) measurements. The determined value of valence band offset is larger than that is predicted from first principle calculations, but is in corroboration with that obtained from band transitivity rule. Our PES result indicates a larger value of the valence band offset at strained NiO/MgO heterojunction and can be used to predict accurately carrier transport and electroluminescence mechanisms for n-ZnO/MgO/p-NiO and p-NiO/MgO/n-GaN heterojunction light emitting diodes.

Interface termination and band alignment of epitaxially grown alumina films on Cu-Al alloy

Science.gov (United States)

Yoshitake, Michiko; Song, Weijie; Libra, Jiří; Mašek, Karel; Šutara, František; Matolín, Vladimír; Prince, Kevin C.

2008-02-01

Epitaxial ultrathin alumina films were grown on a Cu-9 at. % Al(111) substrate by selective oxidation of Al in the alloy in ultrahigh vacuum. The photoelectron spectra of Al 2p and valence band were measured in situ during oxidation. By analyzing multiple peaks of Al 2p, the interface atomic structure was discussed. The energy difference between the Fermi level of the substrate and the valence band maximum of alumina (band offset) was obtained. The relation between the interface atomic structure and the band offset was compared with the reported first-principles calculations. A novel method for controlling the band offset was proposed.

The observation of valence band change on resistive switching of epitaxial Pr{sub 0.7}Ca{sub 0.3}MnO{sub 3} film using removable liquid electrode

Energy Technology Data Exchange (ETDEWEB)

Lee, Hong-Sub; Park, Hyung-Ho, E-mail: hhpark@yonsei.ac.kr [Department of Materials Science and Engineering, Yonsei University, Seodaemun-Ku, Seoul 120-749 (Korea, Republic of)

2015-12-07

The resistive switching (RS) phenomenon in transition metal oxides (TMOs) has received a great deal of attention for non-volatile memory applications. Various RS mechanisms have been suggested as to explain the observed RS characteristics. Many reports suggest that changes of interface and the role of oxygen vacancies originate in RS phenomena; therefore, in this study, we use a liquid drop of mercury as the top electrode (TE), epitaxial Pr{sub 0.7}Ca{sub 0.3}MnO{sub 3} (PCMO) (110) film of the perovskite manganite family for RS material, and an Nb-doped (0.7 at. %) SrTiO{sub 3} (100) single crystal as the substrate to observe changes in the interface between the TE and TMOs. The use of removable liquid electrode Hg drop as TE not only enables observation of the RS characteristic as a bipolar RS curve (counterclockwise) but also facilitates analysis of the valence band of the PCMO surface after resistive switching via photoelectron spectroscopy. The observed I-V behaviors of the low and high resistance states (HRS) are explained with an electrochemical migration model in PCMO film where accumulated oxygen vacancies at the interface between the Hg TE and PCMO (110) surface induce the HRS. The interpreted RS mechanism is directly confirmed via valence band spectrum analysis.

Reformulated tight binding calculation for band discontinuity at CdTe/Hg xCd1-xTe heterointerfaces and their type I-type III transitions

International Nuclear Information System (INIS)

Ekpunobi, A.J.

2005-01-01

A recently reformulated tight binding method is used to calculate the valence band discontinuity at the CdTe/Hg x Cd 1-x Te interface in the s 2 p 2 configuration. The calculated valence band discontinuity of 0.31 eV at CdTe/HgTe interface is in good agreement with self-consistent calculation and accepted experimental value. Calculations were extended to alloy interfaces, which enabled the investigation of the band-offset problem at the transition point. Both valence band discontinuity ratio and conduction band discontinuity ratio show inflexions at the transition point

Energy band alignment of antiferroelectric (Pb,La)(Zr,Sn,Ti)O{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Klein, Andreas, E-mail: aklein@surface.tu-darmstadt.de [Technische Universität Darmstadt, Institute of Materials Science, Surface Science Division, Jovanka-Bontschits-Straße 2, 64287 Darmstadt (Germany); Lohaus, Christian [Technische Universität Darmstadt, Institute of Materials Science, Surface Science Division, Jovanka-Bontschits-Straße 2, 64287 Darmstadt (Germany); Reiser, Patrick [Technische Universität Darmstadt, Institute of Materials Science, Surface Science Division, Jovanka-Bontschits-Straße 2, 64287 Darmstadt (Germany); InnovationLab GmbH, Speyerer Straße 4, 69115 Heidelberg (Germany); Dimesso, Lucangelo [Technische Universität Darmstadt, Institute of Materials Science, Surface Science Division, Jovanka-Bontschits-Straße 2, 64287 Darmstadt (Germany); Wang, Xiucai; Yang, Tongqing [Tongji University, Key Laboratory of Advanced Civil Engineering Materials (Ministry of Education), Functional Materials Research Laboratory, College of Materials Science and Engineering, Cao’an Road 4800, Shanghai 201804 (China)

2017-06-15

Highlights: • Energy band alignment of antiferroelectric PLZST studied by XPS. • A deconvolution procedure is applied to study band alignment of insulating materials. • Contribution of Pb 6s orbitals leads to higher valence band maximum. • Ferroelectric polarization does not contribute to valence band maximum energy. • The variation of Schottky barrier heights indicates no Fermi level pinning in PLZST. - Abstract: The energy band alignment of antiferroelectric (Pb,La)(Zr,Sn,Ti)O{sub 3} is studied with photoelectron spectroscopy using interfaces with high work function RuO{sub 2} and low work function Sn-doped In{sub 2}O{sub 3} (ITO). It is demonstrated how spectral deconvolution can be used to determine absolute Schottky barrier heights for insulating materials with a high accuracy. Using this approach it is found that the valence band maximum energy of (Pb,La)(Zr,Sn,Ti)O{sub 3} is found to be comparable to that of Pb- and Bi-containing ferroelectric materials, which is ∼1 eV higher than that of BaTiO{sub 3}. The results provide additional evidence for the occupation of the 6s orbitals as origin of the higher valence band maximum, which is directly related to the electrical properties of such compounds. The results also verify that the energy band alignment determined by photoelectron spectroscopy of as-deposited electrodes is not influenced by polarisation. The electronic structure of (Pb,La)(Zr,Sn,Ti)O{sub 3} should enable doping of the material without strongly modifying its insulating properties, which is crucial for high energy density capacitors. Moreover, the position of the energy bands should result in a great freedom of selecting electrode materials in terms of avoiding charge injection.

Polarization Dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part I. 3d Transition Metals

Science.gov (United States)

Ueda, Shigenori; Hamada, Ikutaro

2017-12-01

The X-ray polarization dependent valence band HAXPES spectra of 3d transition metals (TMs) of Ti-Zn were measured to investigate the orbital resolved electronic structures by utilizing that the fact the photoionization cross-section of the atomic orbitals strongly depends on the experimental geometry. We have calculated the HAXPES spectra, which correspond to the cross-section weighted densities of states (CSW-DOSs), where the DOSs were obtained by the density functional theory calculations, and we have determined the relative photoionization cross-sections of the 4s and 4p orbitals to the 3d orbital in the 3d TMs. The experimentally obtained bulk-sensitive 3d and 4s DOSs were good agreement with the calculated DOSs in Ti, V, Cr, and Cu. In contrast, the deviations between the experimental and calculated 3d DOSs for Mn, Fe, Co, Ni were found, suggesting that the electron correlation plays an important role in the electronic structures for these materials.

Relation between plasmons and the valence-band density-of-states in polymethylmethacrylate - influence of ion irradiation on damage selectivity

International Nuclear Information System (INIS)

Moliton, J.P.; Jussiaux, C.; Trigaud, T.; Lazzaroni, R.; Lhost, O.; Bredas, J.L.; Kihn, Y.; Sevely, J.

1996-01-01

A physical model is presented that aims at rationalizing the selectivity of bond breakage observed when polymethylmethacrylate is irradiated by ions in the 10-500 keV energy range. This model, previously proposed by Brandt and Ritchie, is based on electronic collective effects. The coupling between the pure plasma oscillation at omega(p) and the oscillation of free electrons at [omega(k0)(2)](1/2) makes the whole electronic population resonant at the frequency omega(rp) = (omega(p)(2) + [omega(k0)(2)])(1/2). By computing the valence-band density of states, we calculate [omega(k0)(2)] and then deduce the theoretical value of omega(rp). On the other hand, we provide an experimental measurement of omega(rp) and study its dependence on ion fluence by electron-energy-loss spectroscopy. The validity of the model of Brandt and Ritchie is then discussed in the light of both theoretical and experimental data. (author)

Breakdown of rotational symmetry at semiconductor interfaces; a microscopic description of valence subband mixing

International Nuclear Information System (INIS)

Cortez, S.; Krebs, O.; Voisin, P.

2000-01-01

The recently discovered in-plane optical anisotropy of [001]-grown quantum wells offers a new theoretical and experimental insight into the electronic properties of semiconductor interfaces. We first discuss the coupling of X and Y valence bands due to the breakdown of rotation inversion symmetry at a semiconductor hetero-interface, with special attention to its dependence on effective parameters such as valence band offset. The intracell localization of Bloch functions is explained from simple theoretical arguments and evaluated numerically from a pseudo-potential microscopic model. The role of envelope functions is considered, and we discuss the specific case of non-common atom interfaces. Experimental results and applications to interface characterization are presented. These calculations give a microscopic justification, and establish the limits of the heuristic 'H BF ' model. (author)

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

BAND ALIGNMENT OF ULTRATHIN GIZO/SiO2/Si HETEROSTRUCTURE DETERMINED BY ELECTRON SPECTROSCOPY

Directory of Open Access Journals (Sweden)

Hee Jae Kang2

2011-11-01

Full Text Available Amorphous GaInZnO (GIZO thin films are grown on SiO2/Si substrate by the RF magnetron sputtering method. By thecombination of measured band gaps from reflection energy loss spectroscopy (REELS spectra and valence band fromX-ray photo-electron spectroscopy (XPS spectra, we have demonstrated the energy band alignment of GIZO thin films.The band gap values are 3.2 eV, 3.2 eV, 3.4eV and 3.6eV for the concentration ratios of Ga: In: Zn in GIZO thin filmsare 1:1:1, 2:2:1, 3:2:1 and 4:2:1, respectively. These are attributed to the larger band gap energy of Ga2O3 comparedwith In2O3 and ZnO. The valence band offsets (ΔEv decrease from 2.18 to 1.68 eV with increasing amount of Ga inGIZO thin films for GIZO1 to GIZO4, respectively. These experimental values of band gap and valence band offsetwill provide the further understanding in the fundamental properties of GIZO/SiO2/Si heterostructure, which will beuseful in the design, modeling and analysis of the performance devices applications.

Isolation and characterization of exopolysaccharide produced by Vibrio harveyi strain VB23.

Science.gov (United States)

Bramhachari, P V; Dubey, S K

2006-11-01

The aim of the study was to isolate and characterize exopolysaccharide (EPS) produced by Vibrio harveyi strain VB23. Growth and EPS production by V. harveyi strain VB23, was studied in mineral salts medium supplemented with NaCl (1.5%) and glucose (0.2%). The rate of EPS production in batch cultures was highest during the late log phase of growth when compared with stationary growth phase. The exopolymer was recovered from the culture supernatant by using a cold ethanol precipitation-dialysis procedure. Chemical analyses of EPS revealed that it is primarily composed of neutral sugars, uronic acids, proteins and sulfates. The purified EPS revealed prominent functional reactive groups, such as hydroxyl, carboxylic and amides, which correspond to a typical heteropolymeric polysaccharide and the EPS, also possessed good emulsification activity. The gas chromatographic analysis of an alditol acetate-derivatized sample of EPS revealed that it is composed primarily of galactose and glucose. Minor components found were rhamnose, fucose, ribose, arabinose, xylose and mannose. The EPS produced by V. harveyi strain VB23 is a heteropolysaccharide possessing good emulsification activity. EPS was readily isolated from culture supernatants, which suggests that the EPS was a slime-like EPS. This is the first report of EPS characterization in luminous V. harveyi bacteria, which describes the isolation and characterization of an EPS expressed by V. harveyi. The results of the study contributes significantly towards an understanding of the chemical composition and applications of the EPS in environmental biotechnology and bioremediation.

Electrical properties and band structures of Pb1-x Snx Te alloys

International Nuclear Information System (INIS)

Ocio, Miguel

1972-01-01

Both p type alloys Pb 0.72 Sn 0.28 Te and Pb 0.53 Sn 0.47 Te have been studied in the present work. The main obtained results are the following: the materials have a two-valence band structure, the first band following non-parabolic Cohen's dispersion law; at low temperatures, carriers are scattered by ionized impurities; the Coulomb potentials being screened almost completely, impurities act like neutral centers. At room temperature, scattering by acoustic modes can explain lattice mobility behavior; reversing of the thermo-power, for samples with carrier densities of about 10 20 cm -3 , is possibly due to inter-band scattering between both valence bands; a very simple picture of the band parameters variations as a function of alloy fraction is suggested. (author) [fr

Valence evaluation with approaching or withdrawing cues: directly testing valence-arousal conflict theory.

Science.gov (United States)

Wang, Yan Mei; Li, Ting; Li, Lin

2017-07-19

The valence-arousal conflict theory assumes that both valence and arousal will trigger approaching or withdrawing tendencies. It also predicts that the speed of processing emotional stimuli will depend on whether valence and arousal trigger conflicting or congruent motivational tendencies. However, most previous studies have provided evidence of the interaction between valence and arousal only, and have not provided direct proof of the interactive links between valence, arousal and motivational tendencies. The present study provides direct evidence for the relationship between approach-withdrawal tendencies and the valence-arousal conflict. In an empirical test, participants were instructed to judge the valence of emotional words after visual-spatial cues that appeared to be either approaching or withdrawing from participants. A three-way interaction (valence, arousal, and approach-withdrawal tendency) was observed such that the response time was shorter if participants responded to a negative high-arousal stimulus after a withdrawing cue, or to a positive low-arousal stimulus after an approaching cue. These findings suggest that the approach-withdrawal tendency indeed plays a crucial role in valence-arousal conflict, and that the effect depends on the congruency of valence, arousal and tendency at an early stage of processing.

Madelung and Hubbard interactions in polaron band model of doped organic semiconductors

Science.gov (United States)

Png, Rui-Qi; Ang, Mervin C.Y.; Teo, Meng-How; Choo, Kim-Kian; Tang, Cindy Guanyu; Belaineh, Dagmawi; Chua, Lay-Lay; Ho, Peter K.H.

2016-01-01

The standard polaron band model of doped organic semiconductors predicts that density-of-states shift into the π–π* gap to give a partially filled polaron band that pins the Fermi level. This picture neglects both Madelung and Hubbard interactions. Here we show using ultrahigh workfunction hole-doped model triarylamine–fluorene copolymers that Hubbard interaction strongly splits the singly-occupied molecular orbital from its empty counterpart, while Madelung (Coulomb) interactions with counter-anions and other carriers markedly shift energies of the frontier orbitals. These interactions lower the singly-occupied molecular orbital band below the valence band edge and give rise to an empty low-lying counterpart band. The Fermi level, and hence workfunction, is determined by conjunction of the bottom edge of this empty band and the top edge of the valence band. Calculations are consistent with the observed Fermi-level downshift with counter-anion size and the observed dependence of workfunction on doping level in the strongly doped regime. PMID:27582355

Implementation of RS-485 Communication between PLC and PC of Distributed Control System Based on VB

Science.gov (United States)

Lian Zhang, Chuan; Da Huang, Zhi; Qing Zhou, Gui; Chong, Kil To

2015-05-01

This paper focuses on achieving RS-485 communication between programmable logical controller (PLC) and PC based on visual basic 6.0 (VB6.0) on an experimental automatic production line. Mitsubishi FX2N PLCs and a PC are chosen as slave stations and main station, respectively. Monitoring software is developed using VB6.0 for data input/output, flow control and online parameters setting. As a result, all functions are fulfilled with robust performance. It is concluded from results that one PC can monitor several PLCs using RS-485 communication.

Pro ASP.NET 4 in VB 2010

CERN Document Server

MacDonald, Matthew; Freeman, Adam; Szpuszta, Mario; Agarwal, Vidya Vrat

2010-01-01

ASP.NET 4 is the latest version of Microsoft's revolutionary ASP.NET technology. It is the principal standard for creating dynamic web pages on the Windows platform. Pro ASP.NET 4 in VB 2010 raises the bar for high-quality, practical advice on learning and deploying Microsoft's dynamic web solution. This new edition is updated with everything you need to come to grips with the latest version of ASP.NET, including coverage of ASP.NET MVC, ASP.NET AJAX 4, ASP.NET Dynamic Data, and Silverlight 3. Seasoned .NET professionals Matthew MacDonald and Mario Szpuszta explain how you can get the most fro

Evaluation of therapeutic potential of VB-001, a leave-on formulation, for the treatment of moderate adherent dandruff.

Science.gov (United States)

Bhattacharyya, Anamika; Jain, Nilu; Prasad, Sudhanand; Jain, Shilpi; Yadav, Vishal; Ghosh, Shamik; Sengupta, Shiladitya

2017-05-03

Dandruff is a common scalp condition characterized by excessive scaling and itch. Aberrant colonization of the scalp by commensal Malassezia spp. is a major contributor in the multifactorial etiology of dandruff. Literature based understanding of Malassezia linked pathophysiology of dandruff allowed us to comprehend a strategy to potentiate the efficacy of a known antifungal agent used in dandruff therapy. The aim of this study was to determine the efficacy and skin safety of VB-001 antidandruff leave-on formulation in comparison with marketed antidandruff ZPTO shampoo in patients with moderate adherent dandruff of the scalp. Healthy males or females aged ≥ 15 years and ≤ 65 with a clinical diagnosis of moderate adherent dandruff of the scalp were recruited for the study to monitor the effects of topical VB-001 versus those of marketed antidandruff ZPTO shampoo. 168 subjects were randomized to the treatment (VB-001, n = 84) and control (ZPTO shampoo, n = 84) groups. The efficacy of each product was evaluated by comparing proportion of subjects who have shown reduction in flaking by ASFS (adherent scalp flaking score) and pruritus by IGA (investigator global assessment) score. VB-001 imparted consistently better reduction in ASFS and enabled early reduction of pruritus in comparison to marketed ZPTO shampoo. VB-001, a leave-on formulation with ingredients chosen to selectively disturb the Malassezia niche on dandruff scalp by denying extra nutritional benefits to the microbe, provides unique advantages over existing best in class ZPTO shampoo therapy. It has the potential to emerge as an attractive novel treatment for moderate adherent dandruff. CTRI Registration number: CTRI/2013/01/003283 . Registered on: 02/01/2013.

A study of the valence shell electronic states of s-triazine by photoabsorption spectroscopy and ab initio calculations

DEFF Research Database (Denmark)

Holland, D.M.P.; Shaw, D.A.; Stener, Mauro

2016-01-01

absorption bands due to excitation from the 1e00 or 6e0 orbitals. The interpretation of the experimental spectrum has been guided by transition energies and oscillator strengths, for Rydberg and valence states, calculated with the time-dependent version of density functional theory and with the coupled...... cluster linear response approach. The theoretical studies indicate that Rydberg/Rydberg and Rydberg/valence mixing is important....

Reformulated tight binding calculation for band discontinuity at CdTe/Hg {sub x}Cd{sub 1-x}Te heterointerfaces and their type I-type III transitions

Energy Technology Data Exchange (ETDEWEB)

Ekpunobi, A.J. [Department of Physics and Industrial Physics, Nnamdi Azikiwe University, P.M.B. 5025, Awka, Anambra State (Nigeria)

2005-02-25

A recently reformulated tight binding method is used to calculate the valence band discontinuity at the CdTe/Hg {sub x}Cd{sub 1-x}Te interface in the s{sup 2}p{sup 2} configuration. The calculated valence band discontinuity of 0.31 eV at CdTe/HgTe interface is in good agreement with self-consistent calculation and accepted experimental value. Calculations were extended to alloy interfaces, which enabled the investigation of the band-offset problem at the transition point. Both valence band discontinuity ratio and conduction band discontinuity ratio show inflexions at the transition point.

Bonding in Heavier Group 14 Zero-Valent Complexes-A Combined Maximum Probability Domain and Valence Bond Theory Approach.

Science.gov (United States)

Turek, Jan; Braïda, Benoît; De Proft, Frank

2017-10-17

The bonding in heavier Group 14 zero-valent complexes of a general formula L 2 E (E=Si-Pb; L=phosphine, N-heterocyclic and acyclic carbene, cyclic tetrylene and carbon monoxide) is probed by combining valence bond (VB) theory and maximum probability domain (MPD) approaches. All studied complexes are initially evaluated on the basis of the structural parameters and the shape of frontier orbitals revealing a bent structural motif and the presence of two lone pairs at the central E atom. For the VB calculations three resonance structures are suggested, representing the "ylidone", "ylidene" and "bent allene" structures, respectively. The influence of both ligands and central atoms on the bonding situation is clearly expressed in different weights of the resonance structures for the particular complexes. In general, the bonding in the studied E 0 compounds, the tetrylones, is best described as a resonating combination of "ylidone" and "ylidene" structures with a minor contribution of the "bent allene" structure. Moreover, the VB calculations allow for a straightforward assessment of the π-backbonding (E→L) stabilization energy. The validity of the suggested resonance model is further confirmed by the complementary MPD calculations focusing on the E lone pair region as well as the E-L bonding region. Likewise, the MPD method reveals a strong influence of the σ-donating and π-accepting properties of the ligand. In particular, either one single domain or two symmetrical domains are found in the lone pair region of the central atom, supporting the predominance of either the "ylidene" or "ylidone" structures having one or two lone pairs at the central atom, respectively. Furthermore, the calculated average populations in the lone pair MPDs correlate very well with the natural bond orbital (NBO) populations, and can be related to the average number of electrons that is backdonated to the ligands. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

First principles study of the Ag nanoclusters adsorption effect on the photocatalytic properties of AgBr(1 1 0) surface

Science.gov (United States)

Chi, Yuhua; Zhao, Lianming; Li, Xue; Zhu, Houyu; Guo, Wenyue

2018-05-01

The electronic structures and photocatalytic performance of Agn/AgBr(1 1 0)(n = 7-13) are studied using density functional theory (DFT). The adsorption of Agn (n = 7-13) nanoclusters on AgBr(1 1 0) surface induces a new metal-induced gap band (MIGB) located between the valence band (VB) and the conduction band (CB), the variety of the electronic characters of AgBr(1 1 0) favor the visible and infrared light absorption, which improves the sunlight utilization. The dominant localization of the photo-excited electrons on the Agn clusters of Agn/AgBr(1 1 0)(n = 7-13) facilitates the oxidation-reduction reactions occurring on the surface and also effectively reduces the photolysis of AgBr under the sunlight irradiation. The overpotentials of the CB and VB edges indicate that photocatalytic conversion of CO2 with H2O to methanol is possible on AgBr(1 1 0) deposited with the Agn nanoclusters, which has been realized experimentally (An et al., 2012). The substantial strengthening of visible and infrared light absorption and the free energy profiles for the conversion of CO2 with H2O to methanol indicate that Ag13/AgBr(1 1 0) surface can be expected to be the excellent photocatalysts.

Implications of orbital hybridization on the electronic properties of doped quantum dots: the case of Cu:CdSe

Energy Technology Data Exchange (ETDEWEB)

Wright, Joshua T.; Forsythe, Kyle; Hutchins, Jamie; Meulenberg, Robert W.

2016-04-13

This paper investigates how chemical dopants affect the electronic properties of CdSe quantum dots (QDs) and why a model that incorporates the concepts of orbital hybridization must be used to understand these properties. Extended X-ray absorption fine structure spectroscopy measurements show that copper dopants in CdSe QDs occur primarily through a statistical doping mechanism. Ultraviolet photoemission spectroscopy (UPS) experiments provide a detailed insight on the valence band (VB) structure of doped and undoped QDs. Using UPS measurements, we are able to observe photoemission from the Cu d-levels above VB maximum of the QDs which allows a complete picture of the energy band landscape of these materials. This information provides insights into many of the physical properties of doped QDs, including the highly debated near-infrared photoluminescence in Cu doped CdSe QDs. We show that all our results point to a common theme of orbital hybridization in Cu doped CdSe QDs which leads to optically and electronically active states below the conduction band minimum. Our model is supported from current–voltage measurements of doped and undoped materials, which exhibit Schottky to Ohmic behavior with Cu doping, suggestive of a tuning of the lowest energy states near the Fermi level.

Intermediate valence spectroscopy

International Nuclear Information System (INIS)

Gunnarsson, O.; Schoenhammer, K.

1987-01-01

Spectroscopic properties of intermediate valence compounds are studied using the Anderson model. Due to the large orbital and spin degeneracy N/sub f/ of the 4f-level, 1/N/sub f/ can be treated as a small parameter. This approach provides exact T = 0 results for the Anderson impurity model in the limit N/sub f/ → ∞, and by adding 1/N/sub f/ corrections some properties can be calculated accurately even for N/sub f/ = 1 or 2. In particular valence photoemission and resonance photoemission spectroscopies are studied. A comparison of theoretical and experimental spectra provides an estimate of the parameters in the model. Core level photoemission spectra provide estimates of the coupling between the f-level and the conduction states and of the f-level occupancy. With these parameters the model gives a fair description of other electron spectroscopies. For typical parameters the model predicts two structures in the f-spectrum, namely one structure at the f-level and one at the Fermi energy. The resonance photoemission calculation gives a photon energy dependence for these two peaks in fair agreement with experiment. The peak at the Fermi energy is partly due to a narrow Kondo resonance, resulting from many-body effects and the presence of a continuous, partly filled conduction band. This resonance is related to a large density of low-lying excitations, which explains the large susceptibility and specific heat observed for these systems at low temperatures. 38 references, 11 figures, 2 tables

Valencies of the lanthanides

OpenAIRE

Johnson, David A.; Nelson, Peter G.

2018-01-01

The valencies of the lanthanides vary more than was once thought. In addition to valencies associated with a half-full shell, there are valencies associated with a quarter- and three-quarter-full shell. This can be explained on the basis of Slater’s theory of many-electron atoms. The same theory explains the variation in complexing constants in the trivalent state (the “tetrad effect”). Valency in metallic and organometallic compounds is also discussed.

Ab initio simulation study of defect assisted Zener tunneling in GaAs diode

Science.gov (United States)

Lu, Juan; Fan, Zhi-Qiang; Gong, Jian; Jiang, Xiang-Wei

2017-06-01

The band to band tunneling of defective GaAs nano-junction is studied by using the non-equilibrium Green's function formalism with density functional theory. Aiming at performance improvement, two types of defect-induced transport behaviors are reported in this work. By examining the partial density of states of the system, we find the substitutional defect OAs that locates in the middle of tunneling region will introduce band-gap states, which can be used as stepping stones to increase the tunneling current nearly 3 times higher at large bias voltage (Vb≥0.3V). Another type of defects SeAs and VGa (Ga vacancy) create donor and acceptor states at the edge of conduction band (CB) and valence band (VB)respectively, which can change the band bending of the junction as well as increase the tunneling field obtaining a 1.5 times higher ON current. This provides an effective defect engineering approach for next generation TFET device design.

Chemical state analysis of heat-treated 6, 13-bis(triisopropylsilylethynyl) pentacene investigated by XPS valence band spectra, XANES spectra and first-principles calculation

International Nuclear Information System (INIS)

Muro, Maiko; Natsume, Yutaka; Kikuma, Jun; Setoyama, Hiroyuki

2014-01-01

X-ray photoelectron spectroscopy (XPS) valence band spectra reflect the chemical bonding states. To take this advantage, we tried to interpret experimental spectra by the occupied density of states (DOS) based on first principles calculation. In this work, we discussed XPS and X-ray Absorption Near Edge Structure (XANES) spectra of 6, 13-bis(triisopropylsilylethynyl) pentacene (TIPS-Pen), which is well known as an organic semiconductor. We studied chemical structure change of TIPS-Pen caused by heat-treatment at 300degC under nitrogen and under the air. It has been suggested that the structural change of pentacene skeleton by Diels-Alder type reaction occurs in both cases. In addition, the sample heat-treated under the air showed desorption of the isopropyl group and increase of oxygen concentration. (author)

Valence effects of sorption: laboratory control of valence state

International Nuclear Information System (INIS)

Meyer, R.E.; Arnold, W.D.; Case, F.I.

1984-01-01

Estimation of the rates of migration of nuclides from nuclear waste repositories required knowledge of the interaction of these nuclides with the components of the geological formations in the path of the migration. These interactions will be dependent upon the valence state and speciation of the nuclide. If the valence state is not known, then there can be little confidence in use of the data for safety analysis. An electrochemical method of valence state control was developed which makes use of a porous electrode in a flow system containing a column of the adsorbent. By use of this method and solvent extraction analyses of the valence states, a number of reactions of interest to HLW repositories were investigated. These include the reduction of Np(V) and Tc(VII) by crushed basalt and other minerals. For the reduction of Np(V) by basalt, the experiments indicate that sorption on basalt increases with pH and that most of the Np is reduced to Np(IV). The adsorbed Np(IV) is very difficult to remove from the basalt. For the experiments with Tc(VII), the results are considerably more complicated. The results of these experiments are used to assess some of the techniques and methods currently used in safety analyses of proposed HLW repositories. Perhaps the most important consideration is that predictive modeling of valence change reactions, such as the reduction of Np(V) and Tc(VII), must be used with considerable caution, and the occurrence of such reactions should be verified as best as possible with experiments using valence state control and analyses. 13 references, 3 figures, 1 table

X-Ray Photoelectron Spectroscopic Characterization of Iron Oxide Nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Radu, T., E-mail: Teodora.Radu@itim-cj.ro [National Institute for Research and Development of Isotopic and Molecular Technologies, 67-103 Donat Street, 400293, Cluj Napoca (Romania); Iacovita, C. [Department of Pharmaceutical Physics-Biophysics, Faculty of Pharmacy, “Iuliu Hatieganu” University of Medicine and Pharmacy, 400349, Cluj-Napoca (Romania); Benea, D. [Faculty of Physics, Babes Bolyai University, 400271, Cluj-Napoca (Romania); Turcu, R. [National Institute for Research and Development of Isotopic and Molecular Technologies, 67-103 Donat Street, 400293, Cluj Napoca (Romania)

2017-05-31

Highlights: • Characterization of three types of iron oxides magnetic nanoparticles. • A correlation between valence band XPS and the degree of iron oxidation is proposed. • Theoretical contributions of Fe in tetragonal and octahedral environment are shown. - Abstract: We report X-ray photoelectron spectroscopy (XPS) results on iron oxide magnetic nanoparticle (Fe{sub 3}O{sub 4}) synthesized using solvothermal reduction in the presence of polyethylene glycol. The magnetite obtained was employed as precursor for the synthesis of γ-Fe{sub 2}O{sub 3} (by oxygen dissociation) which in turn was transformed into α-Fe{sub 2}O{sub 3}. We confirmed the magnetite, maghemite and hematite structure by Fourier Transformed Spectroscopy (FTIR) and X-ray diffraction (XRD). The analysis of the XPS core level and valence band (VB) photoemission spectra for all investigated samples is discussed in terms of the degree of iron oxidation. This is of fundamental importance to better understand the electronic structure of the obtained iron oxide nanoparticles in order to control and improve their quality for specific biomedical applications. Moreover, theoretical band structure calculations are performed for magnetite and the separate contributions of Fe in tetragonal and octahedral environment are shown.

Construction of an all-solid-state artificial Z-scheme system consisting of Bi2WO6/Au/CdS nanostructure for photocatalytic CO2 reduction into renewable hydrocarbon fuel

Science.gov (United States)

Wang, Meng; Han, Qiutong; Li, Liang; Tang, Lanqin; Li, Haijin; Zhou, Yong; Zou, Zhigang

2017-07-01

An all-solid-state Bi2WO6/Au/CdS Z-scheme system was constructed for the photocatalytic reduction of CO2 into methane in the presence of water vapor. This Z-scheme consists of ultrathin Bi2WO6 nanoplates and CdS nanoparticles as photocatalysts, and a Au nanoparticle as a solid electron mediator offering a high speed charge transfer channel and leading to more efficient spatial separation of electron-hole pairs. The photo-generated electrons from the conduction band (CB) of Bi2WO6 transfer to the Au, and then release to the valence band (VB) of CdS to recombine with the holes of CdS. It allows the electrons remaining in the CB of CdS and holes in the VB of Bi2WO6 to possess strong reduction and oxidation powers, respectively, leading the Bi2WO6/Au/CdS to exhibit high photocatalytic reduction of CO2, relative to bare Bi2WO6, Bi2WO6/Au, and Bi2WO6/CdS. The depressed hole density on CdS also enhances the stability of the CdS against photocorrosion.

Observation of the c-f hybridization effect in valence-transition system EuPtP

Energy Technology Data Exchange (ETDEWEB)

Anzai, Hiroaki; Ichiki, Katsuya [Graduate School of Engineering, Osaka Prefecture University, Sakai (Japan); Schwier, Eike F.; Iwasawa, Hideaki; Arita, Masashi; Sato, Hitoshi; Shimada, Kenya; Namatame, Hirofumi; Taniguchi, Masaki [Hiroshima Synchrotron Radiation Center, Hiroshima University, Higashi-Hiroshima (Japan); Mitsuda, Akihiro; Wada, Hirofumi [Graduate School of Science, Kyushu University, Fukuoka (Japan); Mimura, Kojiro [Graduate School of Engineering, Osaka Prefecture University, Sakai (Japan); Hiroshima Synchrotron Radiation Center, Hiroshima University, Higashi-Hiroshima (Japan)

2017-06-15

We study the electronic structure of EuPtP, which exhibits two first-order valence transitions at T{sub 1} = 247 K and T{sub 2} = 201 K, using angle-resolved photoemission spectroscopy. Below T{sub 2}, we observe an energy gap at the crossing point of the bulk Eu 4f and conduction bands. The shape of band dispersions is described by a hybridization-band picture based on the periodic Anderson model. Our results demonstrate the c-f hybridization effect in the low-temperature phase of EuPtP. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Photoionization cross-sections of ground and excited valence levels of actinides

Directory of Open Access Journals (Sweden)

Yarzhemsky Victor G.

2012-01-01

Full Text Available The photoionization cross-sections of ground and excited atomic states of actinide atoms were calculated by the Dirac-Fock-Slater method for two excitation energies of X-ray radiation (1253.6 eV and 1486.6 eV. These data are required for calculations of intensities of X-ray photoelectron spectra of actinide compound valence bands and interpretation of experimental spectra.

Intrinsic thermoelectric power of group VB metals

Directory of Open Access Journals (Sweden)

Gunadhor Singh Okram

2012-03-01

Full Text Available We have reinvestigated the thermopower of group VB metals in polycrystalline forms in the temperature range of 6-300K, taking into account the critical nature of the sample surface and heat treatment especially for niobium. Strikingly small magnitude, negative sign, phonon drag dip and superconductivity not reported previously were observed in surface-cleaned single crystalline Nb. However, while thermopower magnitudes are small, mixed signs were found in the polycrystalline V, Nb and Ta samples. These properties were therefore interpreted as their intrinsic properties and were briefly discussed taking into account of the existing theory by fitting also the data that give the Fermi energies of 10.94 eV, 5.08 eV and 1.86eV, respectively.

Band offsets in ITO/Ga2O3 heterostructures

Science.gov (United States)

Carey, Patrick H.; Ren, F.; Hays, David C.; Gila, B. P.; Pearton, S. J.; Jang, Soohwan; Kuramata, Akito

2017-11-01

The valence band offsets in rf-sputtered Indium Tin Oxide (ITO)/single crystal β-Ga2O3 (ITO/Ga2O3) heterostructures were measured with X-Ray Photoelectron Spectroscopy using the Kraut method. The bandgaps of the component materials in the heterostructure were determined by Reflection Electron Energy Loss Spectroscopy as 4.6 eV for Ga2O3 and 3.5 eV for ITO. The valence band offset was determined to be -0.78 ± 0.30 eV, while the conduction band offset was determined to be -0.32 ± 0.13 eV. The ITO/Ga2O3 system has a nested gap (type I) alignment. The use of a thin layer of ITO between a metal and the Ga2O3 is an attractive approach for reducing contact resistance on Ga2O3-based power electronic devices and solar-blind photodetectors.

Electronic structure of lanthanum calcium oxoborate LaCa4O(BO3)3

International Nuclear Information System (INIS)

Nelson, A.J.; Buuren, T. van; Willey, Trevor M.; Bostedt, C.; Adams, J.J.; Schaffers, K.I.; Terminello, Lou; Callcott, T.A.

2004-01-01

Lanthanum calcium oxoborate (LaCOB) is a nonlinear optical (NLO) material that belongs to the calcium-rare-earth (R) oxoborate family, with general composition Ca 4 RO(BO 3 ) 3 (R 3+ =La, Sm, Gd, Lu, Y). X-ray photoemission, photoabsorption, and resonant fluorescence were applied to study the electronic structure of this material. High resolution photoemission measurements on the valence band (VB) electronic structure and La 3d and 4d, Ca 2p, B 1s, and O 1s core lines were used to evaluate the surface and near surface chemistry. Element specific density of unoccupied electronic states in LaCOB were probed by X-ray absorption spectroscopy (XAS) at the La 3d (M 4,5 -edge), B 1s, and O 1s (K-edges) absorption edges. Soft X-ray fluorescence was used to further examine valence band states associated with spectral differences noted in the absorption measurements. These results provide the first measurements of the electronic structure and surface chemistry of this rare-earth oxoborate

Professional ASP.NET 4 in C# and VB

CERN Document Server

Evjen, Bill; Rader, Devin

2010-01-01

This book was written to introduce you to the features and capabilities that ASP.NET 4 offers, as well as to give you an explanation of the foundation that ASP.NET provides. We assume you have a general understanding of Web technologies, such as previous versions of ASP.NET, Active Server Pages 2.0/3.0, or JavaServer Pages. If you understand the basics of Web programming, you should not have much trouble following along with this book's content. If you are brand new to ASP.NET, be sure to check out Beginning ASP.NET 4: In C# and VB by Imar Spaanjaars (Wiley Publishing, Inc., 2010) to help you

Interfacial chemical bonding state and band alignment of CaF2/hydrogen-terminated diamond heterojunction

International Nuclear Information System (INIS)

Liu, J. W.; Liao, M. Y.; Cheng, S. H.; Imura, M.; Koide, Y.

2013-01-01

CaF 2 films are deposited on hydrogen-terminated diamond (H-diamond) by a radio-frequency sputter-deposition technique at room temperature. Interfacial chemical bonding state and band alignment of CaF 2 /H-diamond heterojunction are investigated by X-ray photoelectron spectroscopy. It is confirmed that there are only C-Ca bonds at the CaF 2 /H-diamond heterointerface. Valence and conductance band offsets of the CaF 2 /H-diamond heterojunciton are determined to be 3.7 ± 0.2 and 0.3 ± 0.2 eV, respectively. It shows a type I straddling band configuration. The large valence band offset suggests advantage of the CaF 2 /H-diamond heterojunciton for the development of high power and high frequency field effect transistors.

Evaluation of band alignment of α-Ga2O3/α-(Al x Ga1‑ x )2O3 heterostructures by X-ray photoelectron spectroscopy

Science.gov (United States)

Uchida, Takayuki; Jinno, Riena; Takemoto, Shu; Kaneko, Kentaro; Fujita, Shizuo

2018-04-01

The band alignment at an α-Ga2O3/α-(Al x Ga1‑ x )2O3 heterointerface, with different Al compositions (x), grown on a c-plane sapphire substrate was evaluated by X-ray photoelectron spectroscopy. The experimental results show that the heterointerface has the type-I band discontinuity with the valence band offsets of 0.090, 0.12, and 0.14 eV, and the conduction band offsets of 0.34, 0.79, and 1.87 eV, for x values of 0.1, 0.4, and 0.8, respectively. The small band offset for the valence band is attributed to the fact that the valence band of oxides is constituted by the localized O 2p level, which is dominated by the nature of oxygen atoms. The type-I band discontinuity is desirable for a variety of heterostructure devices.

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

Pulsed laser deposition of HfO{sub 2} thin films on indium zinc oxide: Band offsets measurements

Energy Technology Data Exchange (ETDEWEB)

Craciun, D.; Craciun, V., E-mail: valentin.craciun@inflpr.ro

2017-04-01

Highlights: • High quality amorphous IZO and HfO{sub 2} films were obtained by PLD technique. • XPS measurements were used to obtain the valence band alignment in HfO{sub 2}/IZO heterostructure. • A valence band offset (ΔE{sub V}) of 1.75 eV was obtained for the HfO{sub 2}/IZO heterostructure. • A conduction band offset (ΔE{sub C}) of 0.65 eV was estimated for the HfO{sub 2}/IZO heterostructure. - Abstract: One of the most used dielectric films for amorphous indium zinc oxide (IZO) based thin films transistor is HfO{sub 2}. The estimation of the valence band discontinuity (ΔE{sub V}) of HfO{sub 2}/IZO heterostructure grown using the pulsed laser deposition technique, with In/(In + Zn) = 0.79, was obtained from X-ray photoelectron spectroscopy (XPS) measurements. The binding energies of Hf 4d5, Zn 2p3 and In 3d5 core levels and valence band maxima were measured for thick pure films and for a very thin HfO{sub 2} film deposited on a thick IZO film. A value of ΔE{sub V} = 1.75 ± 0.05 eV was estimated for the heterostructure. Taking into account the measured HfO{sub 2} and IZO optical bandgap values of 5.50 eV and 3.10 eV, respectively, a conduction band offset ΔE{sub C} = 0.65 ± 0.05 eV in HfO{sub 2}/IZO heterostructure was then obtained.

Band Offsets at the Interface between Crystalline and Amorphous Silicon from First Principles

Science.gov (United States)

Jarolimek, K.; Hazrati, E.; de Groot, R. A.; de Wijs, G. A.

2017-07-01

The band offsets between crystalline and hydrogenated amorphous silicon (a -Si ∶H ) are key parameters governing the charge transport in modern silicon heterojunction solar cells. They are an important input for macroscopic simulators that are used to further optimize the solar cell. Past experimental studies, using x-ray photoelectron spectroscopy (XPS) and capacitance-voltage measurements, have yielded conflicting results on the band offset. Here, we present a computational study on the band offsets. It is based on atomistic models and density-functional theory (DFT). The amorphous part of the interface is obtained by relatively long DFT first-principles molecular-dynamics runs at an elevated temperature on 30 statistically independent samples. In order to obtain a realistic conduction-band position the electronic structure of the interface is calculated with a hybrid functional. We find a slight asymmetry in the band offsets, where the offset in the valence band (0.29 eV) is larger than in the conduction band (0.17 eV). Our results are in agreement with the latest XPS measurements that report a valence-band offset of 0.3 eV [M. Liebhaber et al., Appl. Phys. Lett. 106, 031601 (2015), 10.1063/1.4906195].

Systematic research on Ag2X (X = O, S, Se, Te) as visible and near-infrared light driven photocatalysts and effects of their electronic structures

Science.gov (United States)

Jiang, Wei; Wu, Zhaomei; Zhu, Yingming; Tian, Wen; Liang, Bin

2018-01-01

Four silver chalcogen compounds, Ag2O, Ag2S, Ag2Se and Ag2Te, can be utilized as visible-light-driven photocatalysts. In this research, the electronic structures of these compounds were analyzed by simulation and experiments to systematically reveal the relationship between photocatalytic performance and energetic structure. All four chalcogenides exhibited interesting photocatalytic activities under ultraviolet, visible and near-infrared light. However, their photocatalytic performances and stability significantly depended on the band gap width, and the valence band and conduct band position, which was determined by their composition. Increasing the X atomic number from O to Te resulted in the upward movement of the valence band top and the conduct band bottom, which resulted in narrower band gaps, a wider absorption spectrum, a weaker photo-oxidization capacity, a higher recombination probability of hole and electron pairs, lower quantum efficiency, and worse stability. Among them, Ag2O has the highest photocatalytic performance and stability due to its widest band gap and lowest position of VB and CB. The combined action of photogenerated holes and different radicals, depending on the different electronic structures, including anion ozone radical, hydroxide radical, and superoxide radical, was observed and understood. The results of experimental observations and simulations of the four silver chalcogen compounds suggested that a proper electronic structure is necessary to obtain a balance between photocatalytic performance and absorbable light region in the development of new photocatalysts.

Band Structure Analysis of La0.7Sr0.3MnO3 Perovskite Manganite Using a Synchrotron

Directory of Open Access Journals (Sweden)

Hong-Sub Lee

2015-01-01

Full Text Available Oxide semiconductors and their application in next-generation devices have received a great deal of attention due to their various optical, electric, and magnetic properties. For various applications, an understanding of these properties and their mechanisms is also very important. Various characteristics of these oxides originate from the band structure. In this study, we introduce a band structure analysis technique using a soft X-ray energy source to study a La0.7Sr0.3MnO3 (LSMO oxide semiconductor. The band structure is formed by a valence band, conduction band, band gap, work function, and electron affinity. These can be determined from secondary electron cut-off, valence band spectrum, O 1s core electron, and O K-edge measurements using synchrotron radiation. A detailed analysis of the band structure of the LSMO perovskite manganite oxide semiconductor thin film was established using these techniques.

Change in optimum genetic algorithm solution with changing band discontinuities and band widths of electrically conducting copolymers

Science.gov (United States)

Kaur, Avneet; Bakhshi, A. K.

2010-04-01

The interest in copolymers stems from the fact that they present interesting electronic and optical properties leading to a variety of technological applications. In order to get a suitable copolymer for a specific application, genetic algorithm (GA) along with negative factor counting (NFC) method has recently been used. In this paper, we study the effect of change in the ratio of conduction band discontinuity to valence band discontinuity (Δ Ec/Δ Ev) on the optimum solution obtained from GA for model binary copolymers. The effect of varying bandwidths on the optimum GA solution is also investigated. The obtained results show that the optimum solution changes with varying parameters like band discontinuity and band width of constituent homopolymers. As the ratio Δ Ec/Δ Ev increases, band gap of optimum solution decreases. With increasing band widths of constituent homopolymers, the optimum solution tends to be dependent on the component with higher band gap.

Computational Design of Flat-Band Material

Science.gov (United States)

Hase, I.; Yanagisawa, T.; Kawashima, K.

2018-02-01

Quantum mechanics states that hopping integral between local orbitals makes the energy band dispersive. However, in some special cases, there are bands with no dispersion due to quantum interference. These bands are called as flat band. Many models having flat band have been proposed, and many interesting physical properties are predicted. However, no real compound having flat band has been found yet despite the 25 years of vigorous researches. We have found that some pyrochlore oxides have quasi-flat band just below the Fermi level by first principles calculation. Moreover, their valence bands are well described by a tight-binding model of pyrochlore lattice with isotropic nearest neighbor hopping integral. This model belongs to a class of Mielke model, whose ground state is known to be ferromagnetic with appropriate carrier doping and on-site repulsive Coulomb interaction. We have also performed a spin-polarized band calculation for the hole-doped system from first principles and found that the ground state is ferromagnetic for some doping region. Interestingly, these compounds do not include magnetic element, such as transition metal and rare-earth elements.

The role of the core in degeneracy of chiral candidate band doubling

International Nuclear Information System (INIS)

Timar, J.; Sohler, D.; Vaman, C.; SUNY, Stony Brook, NY; Starosta, K.; Fossan, D.B.; Koike, T.; Tohoku Univ., Sendai; Lee, I.Y.; Macchiavelli, A.O.

2005-01-01

Complete text of publication follows. Nearly degenerate ΔI=1 rotational bands have been observed recently in several odd-odd nuclei in the A ∼ 130 and A ∼ 100 mass regions. The properties of these doublet bands have been found to agree with the scenario of spontaneous formation of chirality and disagree with other possible scenarios. However, the most recent results obtained from life-time experiments for some chiral candidate nuclei in the A ∼ 130 mass region seem to contradict the chiral interpretation of the doublet bands in these nuclei based on the observed differences in the absolute electromagnetic transition rates; the transition rates expected for chiral doublets are predicted to be very similar. Therefore it is interesting to search for new types of experimental data that may provide further possibilities to distinguish between alternative interpretations, and may uncover new properties of the mechanism that is responsible for the band doubling in these nuclei. Such a new type of experimental data was found by studying the chiral candidate bands in neighboring Rh nuclei. High-spin states of 103 Rh were studied using the 96 Zr( 11 B,4n) reaction at 40 MeV beam energy and chiral partner candidate bands have been found in it. As a result of this observation a special quartet of neighboring chiral candidate nuclei can be investigated for the first time. With this quartet identified a comparison between the behavior of the nearly degenerate doublet bands belonging to the same core but to different valence quasiparticle configurations, as well as belonging to different cores but to the same valence quasiparticle configuration, becomes possible. The comparison shows that the energy separation of these doublet band structures depends mainly on the core properties and only at less extent on the valence quasiparticle coupling. This observation sets up new criteria for the explanations of the band doublings, restricting the possible scenarios and providing

Wavelet-based study of valence-arousal model of emotions on EEG signals with LabVIEW.

Science.gov (United States)

Guzel Aydin, Seda; Kaya, Turgay; Guler, Hasan

2016-06-01

This paper illustrates the wavelet-based feature extraction for emotion assessment using electroencephalogram (EEG) signal through graphical coding design. Two-dimensional (valence-arousal) emotion model was studied. Different emotions (happy, joy, melancholy, and disgust) were studied for assessment. These emotions were stimulated by video clips. EEG signals obtained from four subjects were decomposed into five frequency bands (gamma, beta, alpha, theta, and delta) using "db5" wavelet function. Relative features were calculated to obtain further information. Impact of the emotions according to valence value was observed to be optimal on power spectral density of gamma band. The main objective of this work is not only to investigate the influence of the emotions on different frequency bands but also to overcome the difficulties in the text-based program. This work offers an alternative approach for emotion evaluation through EEG processing. There are a number of methods for emotion recognition such as wavelet transform-based, Fourier transform-based, and Hilbert-Huang transform-based methods. However, the majority of these methods have been applied with the text-based programming languages. In this study, we proposed and implemented an experimental feature extraction with graphics-based language, which provides great convenience in bioelectrical signal processing.

Determination of band alignment in the single-layer MoS2/WSe2 heterojunction

KAUST Repository

Chiu, Ming-Hui; Zhang, Chendong; Shiu, Hung-Wei; Chuu, Chih-Piao; Chen, Chang-Hsiao; Chang, Chih-Yuan S.; Chen, Chia-Hao; Chou, Mei-Yin; Shih, Chih-Kang; Li, Lain-Jong

2015-01-01

The emergence of two-dimensional electronic materials has stimulated proposals of novel electronic and photonic devices based on the heterostructures of transition metal dichalcogenides. Here we report the determination of band offsets in the heterostructures of transition metal dichalcogenides by using microbeam X-ray photoelectron spectroscopy and scanning tunnelling microscopy/spectroscopy. We determine a type-II alignment between MoS2 and WSe2 with a valence band offset value of 0.83 eV and a conduction band offset of 0.76 eV. First-principles calculations show that in this heterostructure with dissimilar chalcogen atoms, the electronic structures of WSe2 and MoS2 are well retained in their respective layers due to a weak interlayer coupling. Moreover, a valence band offset of 0.94 eV is obtained from density functional theory, consistent with the experimental determination.

Determination of band alignment in the single-layer MoS2/WSe2 heterojunction

KAUST Repository

Chiu, Ming-Hui

2015-07-16

The emergence of two-dimensional electronic materials has stimulated proposals of novel electronic and photonic devices based on the heterostructures of transition metal dichalcogenides. Here we report the determination of band offsets in the heterostructures of transition metal dichalcogenides by using microbeam X-ray photoelectron spectroscopy and scanning tunnelling microscopy/spectroscopy. We determine a type-II alignment between MoS2 and WSe2 with a valence band offset value of 0.83 eV and a conduction band offset of 0.76 eV. First-principles calculations show that in this heterostructure with dissimilar chalcogen atoms, the electronic structures of WSe2 and MoS2 are well retained in their respective layers due to a weak interlayer coupling. Moreover, a valence band offset of 0.94 eV is obtained from density functional theory, consistent with the experimental determination.

Electron and hole photoemission detection for band offset determination of tunnel field-effect transistor heterojunctions

International Nuclear Information System (INIS)

Li, Wei; Zhang, Qin; Kirillov, Oleg A.; Levin, Igor; Richter, Curt A.; Gundlach, David J.; Nguyen, N. V.; Bijesh, R.; Datta, S.; Liang, Yiran; Peng, Lian-Mao; Liang, Xuelei

2014-01-01

We report experimental methods to ascertain a complete energy band alignment of a broken-gap tunnel field-effect transistor based on an InAs/GaSb hetero-junction. By using graphene as an optically transparent electrode, both the electron and hole barrier heights at the InAs/GaSb interface can be quantified. For a Al 2 O 3 /InAs/GaSb layer structure, the barrier height from the top of the InAs and GaSb valence bands to the bottom of the Al 2 O 3 conduction band is inferred from electron emission whereas hole emissions reveal the barrier height from the top of the Al 2 O 3 valence band to the bottom of the InAs and GaSb conduction bands. Subsequently, the offset parameter at the broken gap InAs/GaSb interface is extracted and thus can be used to facilitate the development of predicted models of electron quantum tunneling efficiency and transistor performance

Experimental studies of narrow band effects in the actinides

Energy Technology Data Exchange (ETDEWEB)

Brodsky, M.B.

1976-01-01

In many actinide metallic systems the f-electrons exhibit band behavior. This is a consequence of direct f-f wave function overlap or hybridization of f-electrons with s-, p-, and d-electrons. The f-bands can be responsible for large electronic densities of states at the Fermi level which may lead to band magnetism of various types. Although the concept of valence instabilities must be approached cautiously especially in the light actinides, it would not be surprising to observe them in the future, especially in Am compounds.

Experimental studies of narrow band effects in the actinides

International Nuclear Information System (INIS)

Brodsky, M.B.

1976-01-01

In many actinide metallic systems the f-electrons exhibit band behavior. This is a consequence of direct f-f wave function overlap or hybridization of f-electrons with s-, p-, and d-electrons. The f-bands can be responsible for large electronic densities of states at the Fermi level which may lead to band magnetism of various types. Although the concept of valence instabilities must be approached cautiously especially in the light actinides, it would not be surprising to observe them in the future, especially in Am compounds

Energies of rare-earth ion states relative to host bands in optical materials from electron photoemission spectroscopy

Science.gov (United States)

Thiel, Charles Warren

There are a vast number of applications for rare-earth-activated materials and much of today's cutting-edge optical technology and emerging innovations are enabled by their unique properties. In many of these applications, interactions between the rare-earth ion and the host material's electronic states can enhance or inhibit performance and provide mechanisms for manipulating the optical properties. Continued advances in these technologies require knowledge of the relative energies of rare-earth and crystal band states so that properties of available materials may be fully understood and new materials may be logically developed. Conventional and resonant electron photoemission techniques were used to measure 4f electron and valence band binding energies in important optical materials, including YAG, YAlO3, and LiYF4. The photoemission spectra were theoretically modeled and analyzed to accurately determine relative energies. By combining these energies with ultraviolet spectroscopy, binding energies of excited 4fN-15d and 4fN+1 states were determined. While the 4fN ground-state energies vary considerably between different trivalent ions and lie near or below the top of the valence band in optical materials, the lowest 4f N-15d states have similar energies and are near the bottom of the conduction band. As an example for YAG, the Tb3+ 4f N ground state is in the band gap at 0.7 eV above the valence band while the Lu3+ ground state is 4.7 eV below the valence band maximum; however, the lowest 4fN-15d states are 2.2 eV below the conduction band for both ions. We found that a simple model accurately describes the binding energies of the 4fN, 4fN-1 5d, and 4fN+1 states. The model's success across the entire rare-earth series indicates that measurements on two different ions in a host are sufficient to predict the energies of all rare-earth ions in that host. This information provides new insight into electron transfer transitions, luminescence quenching, and valence

Features of the core-valence luminescence and electron energy band structure of A1-xCsxCaCl3 (A = K,Rb) crystals

International Nuclear Information System (INIS)

Chornodolskyy, Ya; Stryganyuk, G; Syrotyuk, S; Voloshinovskii, A; Rodnyi, P

2007-01-01

From luminescence spectroscopy of CsCaCl 3 , Rb 1-x Cs x CaCl 3 and K 1-x Cs x CaCl 3 crystals, we have found evidence for intrinsic and impurity core-valence luminescence due to the radiative recombination of valence electrons with the holes of intrinsic or impurity 5p Cs + core states. The structural similarity of core-valence luminescence spectra has been revealed for the A 1-x Cs x CaCl 3 (A = K,Rb) crystals investigated. The electron energy structure of the CsCaCl 3 crystal has been calculated using the pseudopotential approach taking into account the gradient corrections for the exchange-correlation energy. The calculated density of the electronic states of CsCaCl 3 has been compared with corresponding parameters obtained from the analysis of core-valence luminescence spectra

Bainite transformation and TRIP effect in 20Mn2SiVB steel

International Nuclear Information System (INIS)

Huo Yanqiu; Long Xiuhui; Zhou Zhenhua; Li Jianguo

2006-01-01

Transformation-induced plasticity (TRIP) steel is a relatively new type of automotive steel known for its combination of high-strength and high ductility which was developed in the 1990s. 20Mn2SiVB steel is a kind of TRIP steel with low-carbon and low-alloying contents and high-strength. Specimens of a tested 20Mn2SiVB steel austenitized at 920 deg. C and austempered at 420 deg. C in a salt bath at different time are investigated. The microstructure obtained is studied by means of optical microscopy, scanning electron microscopy and X-ray diffraction. The results show that bainitic ferrite precipitates at the boundary of the austenite first, and with the prolongation of the isothermal time, the amount of bainitic ferrite increase. Then the ferrite decollates the austenite grain and lath-shaped bainitic ferrite with little island-shaped austenite forms during the holding time. The microstructure contains carbide-free bainite, granular bainite, retained austenite and martensite in the process of bainite transformation. Tensile test of the different treated specimens indicates that a better comprehensive property can be gained after austenized at 920 deg. C following austempered at 420 deg. C for 5 min, a certain TRIP effect can be also obtained under this condition

Valency and type conversion in CuInSe2 with H2 plasma exposure: A photoemission investigation

International Nuclear Information System (INIS)

Nelson, A.J.; Frigo, S.P.; Rosenberg, R.

1993-01-01

The effect of H 2 plasma exposure on CuInSe 2 was studied by synchrotron radiation soft-x-ray photoemission spectroscopy. The low-power H 2 plasma was generated with a commercial electron cyclotron resonance plasma source using pure H 2 with the plasma exposure being performed at 200 degree C. In situ photoemission measurements were acquired after each plasma exposure in order to observe changes in the valence-band electronic structure as well as changes in the In 4d and Se 3d core lines. The results were correlated in order to relate changes in surface chemistry to the electronic structure. These measurements indicate that the H 2 plasma exposure type converts the CuInSe 2 surface to an n-type surface as well as converting the In +3 valency state to an In +1 valency state

Band structure of TiO sub 2 -doped yttria-stabilized zirconia probed by soft-x-ray spectroscopy

CERN Document Server

Higuchi, T; Kobayashi, K; Yamaguchi, S; Fukushima, A; Shin, S

2003-01-01

The electronic structure of TiO sub 2 -doped yttria-stabilized zirconia (YSZ) has been studied by soft-X-ray emission spectroscopy (SXES) and X-ray absorption spectroscopy (XAS). The valence band is mainly composed of the O 2p state. The O 1s XAS spectrum exhibits the existence of the Ti 3d unoccupied state under the Zr 4d conduction band. The intensity of the Ti 3d unoccupied state increases with increasing TiO sub 2 concentration. The energy separation between the top of the valence band and the bottom of the Ti 3d unoccupied state is in accord with the energy gap, as expected from dc-polarization and total conductivity measurements. (author)

Modeling direct band-to-band tunneling: From bulk to quantum-confined semiconductor devices

Science.gov (United States)

Carrillo-Nuñez, H.; Ziegler, A.; Luisier, M.; Schenk, A.

2015-06-01

A rigorous framework to study direct band-to-band tunneling (BTBT) in homo- and hetero-junction semiconductor nanodevices is introduced. An interaction Hamiltonian coupling conduction and valence bands (CVBs) is derived using a multiband envelope method. A general form of the BTBT probability is then obtained from the linear response to the "CVBs interaction" that drives the system out of equilibrium. Simple expressions in terms of the one-electron spectral function are developed to compute the BTBT current in two- and three-dimensional semiconductor structures. Additionally, a two-band envelope equation based on the Flietner model of imaginary dispersion is proposed for the same purpose. In order to characterize their accuracy and differences, both approaches are compared with full-band, atomistic quantum transport simulations of Ge, InAs, and InAs-Si Esaki diodes. As another numerical application, the BTBT current in InAs-Si nanowire tunnel field-effect transistors is computed. It is found that both approaches agree with high accuracy. The first one is considerably easier to conceive and could be implemented straightforwardly in existing quantum transport tools based on the effective mass approximation to account for BTBT in nanodevices.

Modeling direct band-to-band tunneling: From bulk to quantum-confined semiconductor devices

International Nuclear Information System (INIS)

Carrillo-Nuñez, H.; Ziegler, A.; Luisier, M.; Schenk, A.

2015-01-01

A rigorous framework to study direct band-to-band tunneling (BTBT) in homo- and hetero-junction semiconductor nanodevices is introduced. An interaction Hamiltonian coupling conduction and valence bands (CVBs) is derived using a multiband envelope method. A general form of the BTBT probability is then obtained from the linear response to the “CVBs interaction” that drives the system out of equilibrium. Simple expressions in terms of the one-electron spectral function are developed to compute the BTBT current in two- and three-dimensional semiconductor structures. Additionally, a two-band envelope equation based on the Flietner model of imaginary dispersion is proposed for the same purpose. In order to characterize their accuracy and differences, both approaches are compared with full-band, atomistic quantum transport simulations of Ge, InAs, and InAs-Si Esaki diodes. As another numerical application, the BTBT current in InAs-Si nanowire tunnel field-effect transistors is computed. It is found that both approaches agree with high accuracy. The first one is considerably easier to conceive and could be implemented straightforwardly in existing quantum transport tools based on the effective mass approximation to account for BTBT in nanodevices

Modeling direct band-to-band tunneling: From bulk to quantum-confined semiconductor devices

Energy Technology Data Exchange (ETDEWEB)

Carrillo-Nuñez, H.; Ziegler, A.; Luisier, M.; Schenk, A. [Integrated Systems Laboratory ETH Zürich, Gloriastrasse 35, 8092 Zürich (Switzerland)

2015-06-21

A rigorous framework to study direct band-to-band tunneling (BTBT) in homo- and hetero-junction semiconductor nanodevices is introduced. An interaction Hamiltonian coupling conduction and valence bands (CVBs) is derived using a multiband envelope method. A general form of the BTBT probability is then obtained from the linear response to the “CVBs interaction” that drives the system out of equilibrium. Simple expressions in terms of the one-electron spectral function are developed to compute the BTBT current in two- and three-dimensional semiconductor structures. Additionally, a two-band envelope equation based on the Flietner model of imaginary dispersion is proposed for the same purpose. In order to characterize their accuracy and differences, both approaches are compared with full-band, atomistic quantum transport simulations of Ge, InAs, and InAs-Si Esaki diodes. As another numerical application, the BTBT current in InAs-Si nanowire tunnel field-effect transistors is computed. It is found that both approaches agree with high accuracy. The first one is considerably easier to conceive and could be implemented straightforwardly in existing quantum transport tools based on the effective mass approximation to account for BTBT in nanodevices.

Conduction-band valley spin splitting in single-layer H-T l2O

Science.gov (United States)

Ma, Yandong; Kou, Liangzhi; Du, Aijun; Huang, Baibiao; Dai, Ying; Heine, Thomas

2018-02-01

Despite numerous studies, coupled spin and valley physics is currently limited to two-dimensional (2D) transition-metal dichalcogenides (TMDCs). Here, we predict an exceptional 2D valleytronic material associated with the spin-valley coupling phenomena beyond 2D TMDCs—single-layer (SL) H-T l2O . It displays large valley spin splitting (VSS), significantly larger than that of 2D TMDCs, and a finite band gap, which are both critically attractive for the integration of valleytronics and spintronics. More importantly, in sharp contrast to all the experimentally confirmed 2D valleytronic materials, where the strong valence-band VSS (0.15-0.46 eV) supports the spin-valley coupling, the VSS in SL H-T l2O is pronounced in its conduction band (0.61 eV), but negligibly small in its valence band (21 meV), thus opening a way for manipulating the coupled spin and valley physics. Moreover, SL H-T l2O possesses extremely high carrier mobility, as large as 9.8 ×103c m2V-1s-1 .

Polarized photoluminescence excitation spectroscopy of a-plane InGaN/GaN multiple quantum wells grown on r-plane sapphire

Energy Technology Data Exchange (ETDEWEB)

Kundys, D., E-mail: dmytro.kundys@manchester.ac.uk; Sutherland, D.; Badcock, T. J.; Dawson, P. [School of Physics and Astronomy, Photon Science Institute, University of Manchester, Manchester M13 9PL (United Kingdom); Schulz, S. [Photonics Theory group, Tyndall National Institute, Lee Maltings, Cork (Ireland); Oehler, F.; Kappers, M. J.; Oliver, R. A.; Humphreys, C. J. [Department of Materials Science and Metallurgy, University of Cambridge, Cambridge, CB3 0FS (United Kingdom)

2014-03-21

We have performed a detailed study of the impact of basal plane stacking faults (BSFs) on the optical properties of both a-plane InGaN/GaN quantum wells (QWs) and GaN template samples grown on r-sapphire. In particular, we have used polarised photoluminescence excitation spectroscopy (P-PLE) to investigate the nature of the low temperature recombination as well as extracting information on the valence band (VB) polarisation anisotropy. Our low temperature P-PLE results revealed not only excitons associated with intersubband quantum well transitions and the GaN barrier material but also a transition associated with creation of excitons in BSFs. The strength of this BSF transition varied with detection energy across the quantum well emission suggesting that there is a significant contribution to the emission line width from changes in the local electronic environment of the QWs due to interactions with BSFs. Furthermore, we observed a corresponding progressive increase in the VB splitting of the QWs as the detection energy was varied across the quantum well emission spectrum.

Size and alloying induced shift in core and valence bands of Pd-Ag and Pd-Cu nanoparticles

International Nuclear Information System (INIS)

Sengar, Saurabh K.; Mehta, B. R.; Govind

2014-01-01

In this report, X-ray photoelectron spectroscopy studies have been carried out on Pd, Ag, Cu, Pd-Ag, and Pd-Cu nanoparticles having identical sizes corresponding to mobility equivalent diameters of 60, 40, and 20 nm. The nanoparticles were prepared by the gas phase synthesis method. The effect of size on valence and core levels in metal and alloy nanoparticles has been studied by comparing the values to those with the 60 nm nanoparticles. The effect of alloying has been investigated by comparing the valence and core level binding energies of Pd-Cu and Pd-Ag alloy nanoparticles with the corresponding values for Pd, Ag, and Cu nanoparticles of identical sizes. These effects have been explained in terms of size induced lattice contractions, alloying induced charge transfer, and hybridization effects. The observation of alloying and size induced binding energy shifts in bimetallic nanoparticles is important from the point of view of hydrogen reactivity

Observation of Rydberg transitions from the inner valence shell of ethane

International Nuclear Information System (INIS)

Dillon, M.A.; Tanaka, H.; Spence, D.

1987-01-01

The electron impact spectrum of ethane has been examined in a region that includes ionization out of the inner valence shell. One diffuse structure and a progression of ten vibrational bands have been found in a 4 eV range below and to some degree overlapping the 2 A 2 /sub u/ ion threshold. Evidence indicates that the observed transitions belong to the symmetry forbidden Rydberg series (2a 2 /sub u/) 2 →(2a 2 /sub u/, npσ or npπ)

Study of band terminating in the A ≅ 100 by EUROGAM

International Nuclear Information System (INIS)

Gizon, J.; Gizon, A.; Genevey, J.; Santos, D.; Nyako, B.M.; Timar, J.; Zolnai, L.; Boston, A.J.; Zoss, D.T.; Paul, E.S.; Semple, A.T.; O'Brien, N.J.; Parry, C.M.; Cata-Danil, Gh.; Bucurescu, D.; Afanasjev, A.V.; Ragnarsson, I.

1997-01-01

Terminating bands in nuclei in the A≅ 100 region have been investigated using the EUROGAM2 array. Results have been obtained for Pd (Z 46) and Rh (Z = 45) isotopes. In the nucleus 102 Pd, eight terminating configurations are identified. It is the first nucleus where terminating bands built on the valence space configurations and on core excited configurations are observed. Terminating bands have been also found in 103 Pd and 102 Rh. For 102 Rh it is the first case of band terminations identified in a doubly-odd nucleus below the Z = 50 shell closure. (authors)

Measurement of core level and band offsets at the interface of ITO/Hg_3In_2Te_6(1 1 0) heterojunction by synchrotron radiation photoelectron spectroscopy

International Nuclear Information System (INIS)

Li, Yapeng; Fu, Li; Sun, Jie; Ibrahim, Kurash; Wang, Jia-ou

2016-01-01

Highlights: • The valence band maximum of ITO film and MIT were measured to be 1.6 eV and 0.6 eV, respectively. • The concentration of In element presented a trend of increasing first and then decreasing from MIT to ITO. • The valence band offsets of the ITO/MIT(1 1 0) heterojunction was confirmed to be a type-II band alignment phenomenon. - Abstract: The Indium Tin Oxide (ITO) film was deposited on the surface of Hg_3In_2Te_6 (short for MIT) (1 1 0) for the fabrication of ITO/MIT(1 1 0) heterojunction by using the pulsed laser deposition method. In situ X-ray photoelectron spectroscopy was utilized to examine the band offsets and core level of ITO/MIT(1 1 0) heterojunctions. The result showed that the valence band maximum of ITO films and MIT(1 1 0) were 1.6 eV and 0.6 eV, respectively. Meanwhile, it was found that the binding energy of Te 3d, Sn 3d and Hg 4f remained unchanged during the ITO deposition process. However, the binding energy of O 1s and In 3d_5_/_2 increased about 0.3 eV and 0.2 eV, respectively, with the thickness increasing of ITO film from 3.5 nm to 5 nm. This may due to the elements diffusion at the interface region during the film growing process. According to the core level spectrum, it can be speculated that no significant chemical reaction occurred at the interface of ITO/MIT(1 1 0). In addition, the valence band offset of the ITO/MIT(1 1 0) heterojunction can be calculated to be −1 ± 0.15 eV by the means of the photoelectron spectroscopy methods. The conduction band offset is deduced to be −3.96 ± 0.15 eV from the known valence band offset value, indicating that the band offsets of ITO/MIT(1 1 0) heterojunction is a type-II band alignment.

Band-to-band transitions, selection rules, effective mass, and excitonic contributions in monoclinic β -Ga2O3

Science.gov (United States)

Mock, Alyssa; Korlacki, Rafał; Briley, Chad; Darakchieva, Vanya; Monemar, Bo; Kumagai, Yoshinao; Goto, Ken; Higashiwaki, Masataka; Schubert, Mathias

2017-12-01

We employ an eigenpolarization model including the description of direction dependent excitonic effects for rendering critical point structures within the dielectric function tensor of monoclinic β -Ga2O3 yielding a comprehensive analysis of generalized ellipsometry data obtained from 0.75-9 eV. The eigenpolarization model permits complete description of the dielectric response. We obtain, for single-electron and excitonic band-to-band transitions, anisotropic critical point model parameters including their polarization vectors within the monoclinic lattice. We compare our experimental analysis with results from density functional theory calculations performed using the Gaussian-attenuation-Perdew-Burke-Ernzerhof hybrid density functional. We present and discuss the order of the fundamental direct band-to-band transitions and their polarization selection rules, the electron and hole effective mass parameters for the three lowest band-to-band transitions, and their excitonic contributions. We find that the effective masses for holes are highly anisotropic and correlate with the selection rules for the fundamental band-to-band transitions. The observed transitions are polarized close to the direction of the lowest hole effective mass for the valence band participating in the transition.

Ab initio calculation of band alignment of epitaxial La2O3 on Si(111 substrate

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Alberto Debernardi

2015-08-01

Full Text Available By means of plane wave pseudopotential method we have studied the electronic properties of the heterostructure formed by an high dielectric constant (k oxide, the hexagonal La2O3 epitaxially grown with (0001-orientation on Si (111 substrate. We found that for La2O3 both the dielectric constant along the growth direction and the band gap are larger in the epitaxial film than in the bulk. By super-cell techniques we have computed the band alignment of the junction finding a valence band offset and a conduction band offset of ~1.6 eV and ~1.7 eV respectively. We demonstrate that the band alignment can be engineered by δ-doping the interface: our simulations show that, by doping the interface with S or Se monolayer, the valence (conduction band offset increases (decreases of about 0.5 eV without the formation of spurious electronic states in the semiconductor band-gap. The simulation of the critical thickness of pseudomorphic Lanthana film complete the work. Our results are relevant for the realization of a new generation of devices based on ultra-scaled complementary metal oxides semiconductors (CMOS technology.

Band structure, band offsets, substitutional doping, and Schottky barriers of bulk and monolayer InSe

Science.gov (United States)

Guo, Yuzheng; Robertson, John

2017-09-01

We present a detailed study of the electronic structure of the layered semiconductor InSe. We calculate the band structure of the monolayer and bulk material using density functional theory, hybrid functionals, and G W . The band gap of the monolayer InSe is calculated to be 2.4 eV in screened exchange hybrid functional, close to the experimental photoluminescence gap. The electron affinities and band offsets are calculated for vertical stacked-layer heterostructures, and are found to be suitable for tunnel field effect transistors (TFETs) in combination with WS e2 or similar. The valence-band edge of InSe is calculated to lie 5.2 eV below the vacuum level, similar to that for the closed shell systems HfS e2 or SnS e2 . Hence InSe would be suitable to act as a p -type drain in the TFET. The intrinsic defects are calculated. For Se-rich layers, the Se adatom (interstitial) is found to be the most stable defect, whereas for In-rich layers, the Se vacancy is the most stable for the neutral state. Antisites tend to have energies just above those of vacancies. The Se antisite distorts towards a bond-breaking distortion as in the EL2 center of GaAs. Both substitutional donors and acceptors are calculated to be shallow, and effective dopants. They do not reconstruct to form nondoping configurations as occurs in black phosphorus. Finally, the Schottky barriers of metals on InSe are found to be strongly pinned by metal induced gap states (MIGS) at ˜0.5 eV above the valence-band edge. Any interfacial defects would lead to a stronger pinning at a similar energy. Overall, InSe is an effective semiconductor combining the good features of 2D (lack of dangling bonds, etc.) with the good features of 3D (effective doping), which few others achieve.

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

Science.gov (United States)

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

2018-04-01

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

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

Band alignment of two-dimensional metal monochalcogenides MXs (M=Ga,In; X=S,Se,Te

Directory of Open Access Journals (Sweden)

Huazheng Sun

2017-09-01

Full Text Available Monolayer metal monochalcogenides MXs (M=Ga,In; X=S,Se,Te form a new class of two-dimensional semiconductors with indirect band gaps, and their band alignment information is investigated via first principles calculations. The dependence of band gap, valence-band maximum, conduction band minimum, and charge transfer on the M or X element has been obtained and can be understood from the orbital analysis of the band edges. Potential applications of metal monochalcogenides to design van der Waals heterostructures and catalyse the photo-splitting reaction of water have been discussed.

Band-to-band tunneling distance analysis in the heterogate electron–hole bilayer tunnel field-effect transistor

Energy Technology Data Exchange (ETDEWEB)

Padilla, J. L., E-mail: jose.padilladelatorre@epfl.ch [Nanoelectronic Devices Laboratory, École Polytechnique Fédérale de Lausanne, Lausanne CH-1015 (Switzerland); Departamento de Electrónica y Tecnología de los Computadores, Universidad de Granada, Avda. Fuentenueva s/n, 18071 Granada (Spain); Palomares, A. [Departamento de Matemática Aplicada, Universidad de Granada, Avda. Fuentenueva s/n, 18071 Granada (Spain); Alper, C.; Ionescu, A. M. [Nanoelectronic Devices Laboratory, École Polytechnique Fédérale de Lausanne, Lausanne CH-1015 (Switzerland); Gámiz, F. [Departamento de Electrónica y Tecnología de los Computadores, Universidad de Granada, Avda. Fuentenueva s/n, 18071 Granada (Spain)

2016-01-28

In this work, we analyze the behavior of the band-to-band tunneling distance between electron and hole subbands resulting from field-induced quantum confinement in the heterogate electron–hole bilayer tunnel field-effect transistor. We show that, analogously to the explicit formula for the tunneling distance that can be easily obtained in the semiclassical framework where the conduction and valence band edges are allowed states, an equivalent analytical expression can be derived in the presence of field-induced quantum confinement for describing the dependence of the tunneling distance on the body thickness and material properties of the channel. This explicit expression accounting for quantum confinement holds valid provided that the potential wells for electrons and holes at the top and bottom of the channel can be approximated by triangular profiles. Analytical predictions are compared to simulation results showing very accurate agreement.

Valence skipping driven superconductivity and charge Kondo effect

International Nuclear Information System (INIS)

Yanagisawa, Takashi; Hase, Izumi

2013-01-01

Highlights: •Valence skipping in metallic compounds can give rise to an unconventional superconductivity. •Several elements in the periodic table show valence skipping (or valence missing), for example, Bi forms the compounds in valence states +3 and +5. •The doping of valence skipping elements will induce superconductivity and this will lead to a possibility of high temperature superconductivity. •We consider the Wolf model with negative-U impurities, and show a phase diagram including superconducting phase. •There is a high temperature region near the boundary. -- Abstract: Valence skipping in metallic compounds can give rise to an unconventional superconductivity. Several elements in the periodic table show valence skipping (or valence missing), for example, Bi forms the compounds in valence states +3 and +5. The doping of valence skipping elements will induce superconductivity and this will lead to a possibility of high temperature superconductivity. We consider the Wolf model with negative-U impurities, and show a phase diagram including superconducting phase. The superconducting state is changed into a metallic state with a local singlet as the attractive interaction |U| increases. There is a high temperature region near the boundary

Simultaneous conditioning of valence and arousal.

Science.gov (United States)

Gawronski, Bertram; Mitchell, Derek G V

2014-01-01

Evaluative conditioning (EC) refers to the change in the valence of a conditioned stimulus (CS) due to its pairing with a positive or negative unconditioned stimulus (US). To the extent that core affect can be characterised by the two dimensions of valence and arousal, EC has important implications for the origin of affective responses. However, the distinction between valence and arousal is rarely considered in research on EC or conditioned responses more generally. Measuring the subjective feelings elicited by a CS, the results from two experiments showed that (1) repeated pairings of a CS with a positive or negative US of either high or low arousal led to corresponding changes in both CS valence and CS arousal, (2) changes in CS arousal, but not changes in CS valence, were significantly related to recollective memory for CS-US pairings, (3) subsequent presentations of the CS without the US reduced the conditioned valence of the CS, with conditioned arousal being less susceptible to extinction and (4) EC effects were stronger for high arousal than low arousal USs. The results indicate that the conditioning of affective responses can occur simultaneously along two independent dimensions, supporting evidence in related areas that calls for a consideration of both valence and arousal. Implications for research on EC and the acquisition of emotional dispositions are discussed.

Study of band terminating in the A {approx_equal} 100 by EUROGAM; Recherche de terminaisons de bandes dans la region A {approx_equal} 100 avec EUROGAM

Energy Technology Data Exchange (ETDEWEB)

Gizon, J.; Gizon, A.; Genevey, J.; Santos, D. [Inst. des Sciences Nucleaires, Grenoble-1 Univ., 38 (France); Nyako, B.M.; Timar, J.; Zolnai, L. [Institute of Nuclear Research, Debrecen (Hungary); Boston, A.J.; Zoss, D.T.; Paul, E.S.; Semple, A.T. [Oliver Lodge Laboratory, University of Liverpool, Liverpool (United Kingdom); O`Brien, N.J.; Parry, C.M. [Department of Physics, University of York, Heslington, York (United Kingdom); Cata-Danil, Gh.; Bucurescu, D. [Horia Hulubei Institute of Physics and Nuclear Engineering, Bucharest (Romania); Afanasjev, A.V.; Ragnarsson, I. [Department of Mathematical Physics, University of Lund, Lund (Sweden)

1997-12-31

Terminating bands in nuclei in the A{approx_equal} 100 region have been investigated using the EUROGAM2 array. Results have been obtained for Pd (Z 46) and Rh (Z = 45) isotopes. In the nucleus {sup 102}Pd, eight terminating configurations are identified. It is the first nucleus where terminating bands built on the valence space configurations and on core excited configurations are observed. Terminating bands have been also found in {sup 103}Pd and {sup 102}Rh. For {sup 102}Rh it is the first case of band terminations identified in a doubly-odd nucleus below the Z = 50 shell closure. (authors) 9 refs., 2 figs.

Band offsets in HfTiO/InGaZnO4 heterojunction determined by X-ray photoelectron spectroscopy

International Nuclear Information System (INIS)

He, G.; Chen, X.F.; Lv, J.G.; Fang, Z.B.; Liu, Y.M.; Zhu, K.R.; Sun, Z.Q.; Liu, M.

2015-01-01

Highlights: • Band offsets in HfTiO/InGaZnO 4 heterojunction were determined by XPS. • Valence band offset of HfTiO/IGZO heterojunction is determined to be 0.35 eV. • Conduction band offset of 1.61 eV is deduced for HfTiO/IGZO heterojunction. - Abstract: In current report, X-ray photoelectron spectroscopy has been pursued to obtain the valence band discontinuity (ΔE v ) of sputter deposited HfTiO/InZnGaO 4 (IGZO) heterostructures. A ΔE v value of 0.32 ± 0.1 eV was obtained by using the Ga 2p3/2, Zn 2p3/2, and In 3d5/2 energy levels as references. Taking into consideration the experimental band gaps of 5.35 eV and 3.39 eV for HfTiO and IGZO thin films measured by absorption method, respectively, this would result in a conduction band offset of 1.64 eV in this heterostructure

Band termination in the N=Z nucleus 44Ti

International Nuclear Information System (INIS)

Ur, C.A.; Lenzi, S.M.; Martinez-Pinedo, G.

1998-01-01

Nuclei in the vicinity of the middle of the 1f 7/2 shell show strong prolate deformation at low spins resulting in rotational-like band structures. With increasing angular momentum the structure of these nuclei evolves through triaxial and spherical shapes. Recently, band terminating states corresponding to fully aligned configurations of valence nucleons in the f 7/2 shell have been reported. Further increase of the angular momentum can be achieved by particle excitations on the higher shell. This will result in high energy γ-ray transitions as it was observed in 50 Cr. We have investigated the structure of 44 Ti up to the band termination. Excited states in 44 Ti have been populated via the 28 Si + 24 Mg at 110 MeV beam energy. The target consisted of ∼0.5 mg/cm 2 of 24 Mg deposited on a gold backing. Gamma-rays were detected with the GASP multidetector array composed by 40 HPGe Compton-suppressed detectors and the inner ball built of 80 BGO detectors. The preliminary level scheme of 44 Ti, as determined in our work, is presented. This nucleus has 2 valence protons and 2 valence neutrons filling the f 7/2 shell. The band terminating state corresponding to their total alignment is the 12 + state. Several γ-rays transitions above this state have been identified. Also, we have identified two negative parity bands strongly connected to the yrast positive parity structure. Such structures have also been observed in other two even-even N=Z nuclei in the f 7/2 shell, namely, 44 Cr and 52 Fe, but they were less populated. The structure of 44 Ti is also interesting from the point of view of the cross-conjugate symmetry. Comparing the level structure of 44 Ti and the one of its cross-conjugate nucleus at the other end of the shell, 52 Fe, it can be noticed that up to spin 10ℎ their structure is very similar, but in 44 Ti the band terminating state 12 + is not below the 10 + state as in the case of 52 Fe. This was related to a reminiscent degree of collectivity in the

Band-to-band and inner shell excitation VIS-UV photoluminescence of quaternary InAlGaN alloys

International Nuclear Information System (INIS)

Fukui, K.; Naoe, S.; Okada, K.; Hamada, S.; Hirayama, H.

2006-01-01

Visible and ultraviolet photoluminescence and photoluminescence excitation spectra of quaternary InAlGaN alloys were measured. The excitation photon energy covers from band edge to 180 eV, near both nitrogen K (∝400 eV) and aluminium K (∝1.5 keV) inner shell energy region. From photoluminescence excitation spectra photoluminescence intensity per incident photon number varies in proportion to incident photon energy. This result implies that many conduction band electron - valence band hole pairs which are responsible for photoluminescence are produced by high energy excitation. Time resolved decay curves were also measured in the same energy region. No effect of high energy excitation on time resolved decay measurements suggests a role of indium on the photoluminescence mechanism in InAlGaN system. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

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

Dirac Cones, Topological Edge States, and Nontrivial Flat Bands in Two-Dimensional Semiconductors with a Honeycomb Nanogeometry

Directory of Open Access Journals (Sweden)

E. Kalesaki

2014-01-01

Full Text Available We study theoretically two-dimensional single-crystalline sheets of semiconductors that form a honeycomb lattice with a period below 10 nm. These systems could combine the usual semiconductor properties with Dirac bands. Using atomistic tight-binding calculations, we show that both the atomic lattice and the overall geometry influence the band structure, revealing materials with unusual electronic properties. In rocksalt Pb chalcogenides, the expected Dirac-type features are clouded by a complex band structure. However, in the case of zinc-blende Cd-chalcogenide semiconductors, the honeycomb nanogeometry leads to rich band structures, including, in the conduction band, Dirac cones at two distinct energies and nontrivial flat bands and, in the valence band, topological edge states. These edge states are present in several electronic gaps opened in the valence band by the spin-orbit coupling and the quantum confinement in the honeycomb geometry. The lowest Dirac conduction band has S-orbital character and is equivalent to the π-π^{⋆} band of graphene but with renormalized couplings. The conduction bands higher in energy have no counterpart in graphene; they combine a Dirac cone and flat bands because of their P-orbital character. We show that the width of the Dirac bands varies between tens and hundreds of meV. These systems emerge as remarkable platforms for studying complex electronic phases starting from conventional semiconductors. Recent advancements in colloidal chemistry indicate that these materials can be synthesized from semiconductor nanocrystals.

Band offsets in HfTiO/InGaZnO{sub 4} heterojunction determined by X-ray photoelectron spectroscopy

Energy Technology Data Exchange (ETDEWEB)

He, G., E-mail: ganghe01@issp.ac.cn [School of Physics and Materials Science, Radiation Detection Materials & Devices Lab, Anhui University, Hefei 230601 (China); Chen, X.F. [School of Physics and Materials Science, Radiation Detection Materials & Devices Lab, Anhui University, Hefei 230601 (China); Lv, J.G., E-mail: jglv@hftc.edu.cn [School of Electronic and Information Engineering, Hefei Normal University, Hefei 230601 (China); Fang, Z.B., E-mail: csfzb@usx.edu.cn [Department of Physics, Shaoxing University, Shaoxing 312000 (China); Liu, Y.M.; Zhu, K.R.; Sun, Z.Q. [School of Physics and Materials Science, Radiation Detection Materials & Devices Lab, Anhui University, Hefei 230601 (China); Liu, M., E-mail: mliu@issp.ac.cn [Key Laboratory of Materials Physics, Anhui Key Laboratory of Nanomaterials and Nanostructure, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China)

2015-09-05

Highlights: • Band offsets in HfTiO/InGaZnO{sub 4} heterojunction were determined by XPS. • Valence band offset of HfTiO/IGZO heterojunction is determined to be 0.35 eV. • Conduction band offset of 1.61 eV is deduced for HfTiO/IGZO heterojunction. - Abstract: In current report, X-ray photoelectron spectroscopy has been pursued to obtain the valence band discontinuity (ΔE{sub v}) of sputter deposited HfTiO/InZnGaO{sub 4} (IGZO) heterostructures. A ΔE{sub v} value of 0.32 ± 0.1 eV was obtained by using the Ga 2p3/2, Zn 2p3/2, and In 3d5/2 energy levels as references. Taking into consideration the experimental band gaps of 5.35 eV and 3.39 eV for HfTiO and IGZO thin films measured by absorption method, respectively, this would result in a conduction band offset of 1.64 eV in this heterostructure.

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.

Bands dispersion and charge transfer in β-BeH2

Science.gov (United States)

Trivedi, D. K.; Galav, K. L.; Joshi, K. B.

2018-04-01

Predictive capabilities of ab-initio method are utilised to explore bands dispersion and charge transfer in β-BeH2. Investigations are carried out using the linear combination of atomic orbitals method at the level of density functional theory. The crystal structure and related parameters are settled by coupling total energy calculations with the Murnaghan equation of state. Electronic bands dispersion from PBE-GGA is reported. The PBE-GGA, and PBE0 hybrid functional, show that β-BeH2 is a direct gap semiconductor with 1.18 and 2.40 eV band gap. The band gap slowly decreases with pressure and beyond l00 GPa overlap of conduction and valence bands at the r point is observed. Charge transfer is studied by means of Mullikan population analysis.

Valence effects on adsorption: a preliminary assessment of the effects on valence state control on sorption measurements

International Nuclear Information System (INIS)

Meyer, R.E.; Arnold, W.D.; Case, F.; Shiao, S.Y.; Palmer, D.A.

1983-01-01

Electrochemical arguments are advanced to illustrate that what is usually measured in practice is a mixed potential determined by the kinetics of the electrode processes occurring at the indicator electrode. Valence states can be altered electrochemically or by use of added chemical reagents, including redox couples which can hold the potential to relatively specific potentials. The disadvantage of added chemical reagents is that they may alter the characteristics of the sorption reactions by interaction with the sorbent. Electrochemical methods are versatile and do not add reagents, but in some caes the nuclide can adsorb on the electrode itself. A description is given of the application of the electrochemical method of valence control to determination of sorption of Np(V) on alumina. Valence state control and analysis can be used to study possible redox reactions on materials which might be used as backfill materials. A description is given of survey experiments with a number of sulfides and iron-containing materials. Valence state analysis is used on the initial solutions and leachate from acid leaches of the sorbent after the sorption experiment to help determine whether valence state change is occurring. The preliminary results indicate that on the sulfides tested, sorption occurs both with and without valence state change

Rotational bands terminating at maximal spin in the valence space

Energy Technology Data Exchange (ETDEWEB)

Ragnarsson, I.; Afanasjev, A.V. [Lund Institute of Technology (Sweden)

1996-12-31

For nuclei with mass A {le} 120, the spin available in {open_quotes}normal deformation configurations{close_quotes} is experimentally accessible with present detector systems. Of special interest are the nuclei which show collective features at low or medium-high spin and where the corresponding rotational bands with increasing spin can be followed in a continuous way to or close to a non-collective terminating state. Some specific features in this context are discussed for nuclei in the A = 80 region and for {sup 117,118}Xe.

Band Alignment and Optical Properties of (ZrO20.66(HfO20.34 Gate Dielectrics Thin Films on p-Si (100

Directory of Open Access Journals (Sweden)

Dahlang Tahir

2011-11-01

Full Text Available (ZrO20.66(HfO20.34 dielectric films on p-Si (100 were grown by atomic layer deposition method, for which the conduction band offsets, valence band offsets and band gaps were obtained by using X-ray photoelectron spectroscopy and reflection electron energy loss spectroscopy. The band gap, valence and conduction band offset values for (ZrO20.66(HfO20.34 dielectric thin film, grown on Si substrate were about 5.34, 2.35 and 1.87 eV respectively. This band alignment was similar to that of ZrO2. In addition, The dielectric function ε (k, ω, index of refraction n and the extinction coefficient k for the (ZrO20.66(HfO20.34 thin films were obtained from a quantitative analysis of REELS data by comparison to detailed dielectric response model calculations using the QUEELS-ε (k,ω-REELS software package. These optical properties are similar with ZrO2 dielectric thin films.

Electron Band Alignment at Interfaces of Semiconductors with Insulating Oxides: An Internal Photoemission Study

Directory of Open Access Journals (Sweden)

Valeri V. Afanas'ev

2014-01-01

Full Text Available Evolution of the electron energy band alignment at interfaces between different semiconductors and wide-gap oxide insulators is examined using the internal photoemission spectroscopy, which is based on observations of optically-induced electron (or hole transitions across the semiconductor/insulator barrier. Interfaces of various semiconductors ranging from the conventional silicon to the high-mobility Ge-based (Ge, Si1-xGex, Ge1-xSnx and AIIIBV group (GaAs, InxGa1-xAs, InAs, GaP, InP, GaSb, InSb materials were studied revealing several general trends in the evolution of band offsets. It is found that in the oxides of metals with cation radii larger than ≈0.7 Å, the oxide valence band top remains nearly at the same energy (±0.2 eV irrespective of the cation sort. Using this result, it becomes possible to predict the interface band alignment between oxides and semiconductors as well as between dissimilar insulating oxides on the basis of the oxide bandgap width which are also affected by crystallization. By contrast, oxides of light elements, for example, Be, Mg, Al, Si, and Sc exhibit significant shifts of the valence band top. General trends in band lineup variations caused by a change in the composition of semiconductor photoemission material are also revealed.

Marketing Factors Affecting Leasing Selection in Bosnia and Herzegovina: Case Study on VB Leasing

Directory of Open Access Journals (Sweden)

Almir Ljeskovica

2014-06-01

Full Text Available In constantly changing environment all types of companies need some support from various types of funding institutions. Companies use their own resources to finance some projects or purchases but also take loans, mostly from banks to have additional support or in case of lack of money. Beside small, medium, as well as big companies, physical persons also use different types of financing to achieve their goals and fulfil their needs. Financing companies need to recognize the criteria on which prospective customers establish their financing selection decision. Planning a proper marketing strategy in order to attract new customers is of crucial importance in identifying these criteria. The main purpose of the study is to identify which factors affects people to choose leasing services. For data collection and analyse both, qualitative and quantitative study is conducted. Data for this study were collected through surveys delivered to 65 VB Leasing users from Sarajevo region. Out of 65, 57 useful responses were accepted for further analysis. Also interview was done with director of VB Leasing for qualitative study in order to get more insights in this topic. Findings of the study show what are the important factors for leasing selection and these information can support leasing managers in designing marketing strategies for perspective customers.

Determination of the surface band bending in InxGa1−xN films by hard x-ray photoemission spectroscopy

Directory of Open Access Journals (Sweden)

Mickael Lozac'h, Shigenori Ueda, Shitao Liu, Hideki Yoshikawa, Sang Liwen, Xinqiang Wang, Bo Shen, Kazuaki Sakoda, Keisuke Kobayashi and Masatomo Sumiya

2013-01-01

Full Text Available Core-level and valence band spectra of InxGa1−xN films were measured using hard x-ray photoemission spectroscopy (HX-PES. Fine structure, caused by the coupling of the localized Ga 3d and In 4d with N 2s states, was experimentally observed in the films. Because of the large detection depth of HX-PES (~20 nm, the spectra contain both surface and bulk information due to the surface band bending. The InxGa1−xN films (x = 0–0.21 exhibited upward surface band bending, and the valence band maximum was shifted to lower binding energy when the mole fraction of InN was increased. On the other hand, downward surface band bending was confirmed for an InN film with low carrier density despite its n-type conduction. Although the Fermi level (EF near the surface of the InN film was detected inside the conduction band as reported previously, it can be concluded that EF in the bulk of the film must be located in the band gap below the conduction band minimum.

Human Amygdala Represents the Complete Spectrum of Subjective Valence

Science.gov (United States)

Jin, Jingwen; Zelano, Christina; Gottfried, Jay A.

2015-01-01

Although the amygdala is a major locus for hedonic processing, how it encodes valence information is poorly understood. Given the hedonic potency of odor stimuli and the amygdala's anatomical proximity to the peripheral olfactory system, we combined high-resolution fMRI with pattern-based multivariate techniques to examine how valence information is encoded in the amygdala. Ten human subjects underwent fMRI scanning while smelling 9 odorants that systematically varied in perceived valence. Representational similarity analyses showed that amygdala codes the entire dimension of valence, ranging from pleasantness to unpleasantness. This unidimensional representation significantly correlated with self-reported valence ratings but not with intensity ratings. Furthermore, within-trial valence representations evolved over time, prioritizing earlier differentiation of unpleasant stimuli. Together, these findings underscore the idea that both spatial and temporal features uniquely encode pleasant and unpleasant odor valence in the amygdala. The availability of a unidimensional valence code in the amygdala, distributed in both space and time, would create greater flexibility in determining the pleasantness or unpleasantness of stimuli, providing a mechanism by which expectation, context, attention, and learning could influence affective boundaries for guiding behavior. SIGNIFICANCE STATEMENT Our findings elucidate the mechanisms of affective processing in the amygdala by demonstrating that this brain region represents the entire valence dimension from pleasant to unpleasant. An important implication of this unidimensional valence code is that pleasant and unpleasant valence cannot coexist in the amygdale because overlap of fMRI ensemble patterns for these two valence extremes obscures their unique content. This functional architecture, whereby subjective valence maps onto a pattern continuum between pleasant and unpleasant poles, offers a robust mechanism by which context

Pressure variation of the valence band width in Ge: A self-consistent GW study

DEFF Research Database (Denmark)

Modak, Paritosh; Svane, Axel; Christensen, Niels Egede

2009-01-01

. In the present work we report results of quasiparticle self-consistent GW  (QSGW) band calculations for diamond- as well as β-tin-type Ge under pressure. For both phases we find that the band width increases with pressure. For β-tin Ge this agrees with experiment and density-functional theory, but for diamond Ge...

Size effects in electronic and catalytic properties of unsupported palladium nanoparticles in electrooxidation of formic acid.

Science.gov (United States)

Zhou, Wei Ping; Lewera, Adam; Larsen, Robert; Masel, Rich I; Bagus, Paul S; Wieckowski, Andrzej

2006-07-13

We report a combined X-ray photoelectron spectroscopy (XPS), cyclic voltammetry (CV), and chronoamperometry (CA) study of formic acid electrooxidation on unsupported palladium nanoparticle catalysts in the particle size range from 9 to 40 nm. The CV and CA measurements show that the most active catalyst is made of the smallest (9 and 11 nm) Pd nanoparticles. Besides the high reactivity, XPS data show that such nanoparticles display the highest core-level binding energy (BE) shift and the highest valence band (VB) center downshift with respect to the Fermi level. We believe therefore that we found a correlation between formic acid oxidation current and BE and VB center shifts, which, in turn, can directly be related to the electronic structure of palladium nanoparticles of different particle sizes. Clearly, such a trend using unsupported catalysts has never been reported. According to the density functional theory of heterogeneous catalysis, and mechanistic considerations, the observed shifts are caused by a weakening of the bond strength of the COOH intermediate adsorption on the catalyst surface. This, in turn, results in the increase in the formic acid oxidation rate to CO2 (and in the associated oxidation current). Overall, our measurements demonstrate the particle size effect on the electronic properties of palladium that yields different catalytic activity in the HCOOH oxidation reaction. Our work highlights the significance of the core-level binding energy and center of the d-band shifts in electrocatalysis and underlines the value of the theory that connects the center of the d-band shifts to catalytic reactivity.

On the electrical conductivity for the mixed-valence model with d-f correlations

International Nuclear Information System (INIS)

Borgiel, W.; Matlak, M.

1984-08-01

The static electrical conductivity of mixed-valence systems is calculated in the model of Matlak and Nolting [Solid State Commun., 47, 11 (1983); Z. Phys., B55, 103 (1984)]. The method takes into account the atomic properties more exactly than those connected with bands, and hence emphasizes the ionic aspect of the problem in some way; indeed, the calculations overestimate the atomic properties. Some results are presented in a graph. It is found that the electrical conductivity depends strongly on temperature and the electron-hole attraction constant

Thickness-dependent change in the valence band offset of the SiO{sub 2}/Si interface studied using synchrotron-radiation photoemission spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Toyoda, S., E-mail: toyoda.satoshi.4w@kyoto-u.ac.jp; Oshima, M. [Department of Applied Chemistry, The University of Tokyo, Bunkyo-ku, Tokyo 113-8656 (Japan)

2016-08-28

We have studied the thickness-dependent change in the valence band offset (VBO) of the SiO{sub 2}/Si(001) interface using synchrotron-radiation photoemission spectroscopy with soft and hard X-rays. The SiO{sub 2}-film thickness (T{sub ox}) and X-ray irradiation time (t{sub irrad}) were systematically parameterized to distinguish between the “intrinsic” T{sub ox} effects in the VBOs and the “extrinsic” differential charging phenomena in SiO{sub 2} films on Si substrates. The results revealed that at a spontaneous time (t{sub irrad} ≈ 5 s) that suppresses the differential charging phenomena as much as possible, the experimental VBO abruptly increases as a function of T{sub ox} and gradually saturates to the traditional VBO value range determined by the internal photoemission and photoconduction measurements. This effect is not attributed to the differential charging phenomena, but rather it is attributed to the “intrinsic” T{sub ox}-dependent change in the VBO. The two possible physical behaviors include electronic polarization and image charge. We have derived the electronic polarization contribution from experimental data by carefully describing the effects of the long-range image charges based on the classical dielectric-screening model.

Electronic structure analysis of GaN films grown on r- and a-plane sapphire

Energy Technology Data Exchange (ETDEWEB)

Mishra, Monu; Krishna TC, Shibin; Aggarwal, Neha [Physics of Energy Harvesting Division, CSIR-National Physical Laboratory (CSIR-NPL), Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Academy of Scientific and Innovative Research (AcSIR), CSIR-NPL Campus, Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Vihari, Saket [Physics of Energy Harvesting Division, CSIR-National Physical Laboratory (CSIR-NPL), Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Gupta, Govind, E-mail: govind@nplindia.org [Physics of Energy Harvesting Division, CSIR-National Physical Laboratory (CSIR-NPL), Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Academy of Scientific and Innovative Research (AcSIR), CSIR-NPL Campus, Dr. K.S. Krishnan Marg, New Delhi 110012 (India)

2015-10-05

Graphical abstract: Substrate orientation induced changes in surface chemistry, band bending, hybridization states, electronic properties and surface morphology of epitaxially grown GaN were investigated via photoemission spectroscopic and Atomic Force Microscopic measurements. - Highlights: • Electronic structure and surface properties of GaN film grown on r/a-plane sapphire. • Downward band bending (0.5 eV) and high surface oxide is observed for GaN/a-sapphire. • Electron affinity and ionization energy is found to be higher for GaN/a-sapphire. - Abstract: The electronic structure and surface properties of epitaxial GaN films grown on r- and a-plane sapphire substrates were probed via spectroscopic and microscopic measurements. X-ray photoemission spectroscopic (XPS) measurements were performed to analyse the surface chemistry, band bending and valence band hybridization states. It was observed that GaN/a-sapphire display a downward band bending of 0.5 eV and possess higher amount of surface oxide compared to GaN/r-sapphire. The valence band (VB) investigation revealed that the hybridization corresponds to the interactions of Ga 4s and Ga 4p orbitals with N 2p orbital, and result in N2p–Ga4p, N2p–Ga4s{sup ∗}, mixed and N2p–Ga4s states. The energy band structure and electronic properties were measured via ultraviolet photoemission spectroscopic (UPS) experiments. The band structure analysis and electronic properties calculations divulged that the electron affinity and ionization energy of GaN/a-sapphire were 0.3 eV higher than GaN/r-sapphire film. Atomic Force Microscopic (AFM) measurements revealed faceted morphology of GaN/r-sapphire while a smooth pitted surface was observed for GaN/a-sapphire film, which is closely related to surface oxide coverage.

Absence of paired crossing in the positive parity bands of 124Cs

Science.gov (United States)

Singh, A. K.; Basu, A.; Nag, Somnath; Hübel, H.; Domscheit, J.; Ragnarsson, I.; Al-Khatib, A.; Hagemann, G. B.; Herskind, B.; Elema, D. R.; Wilson, J. N.; Clark, R. M.; Cromaz, M.; Fallon, P.; Görgen, A.; Lee, I.-Y.; Ward, D.; Ma, W. C.

2018-02-01

High-spin states in 124Cs were populated in the 64Ni(64Ni,p 3 n ) reaction and the Gammasphere detector array was used to measure γ -ray coincidences. Both positive- and negative-parity bands, including bands with chiral configurations, have been extended to higher spin, where a shape change has been observed. The configurations of the bands before and after the alignment are discussed within the framework of the cranked Nilsson-Strutinsky model. The calculations suggest that the nucleus undergoes a shape transition from triaxial to prolate around spin I ≃22 of the positive-parity states. The alignment gain of 8 ℏ , observed in the positive-parity bands, is due to partial alignment of several valence nucleons. This indicates the absence of band crossing due to paired nucleons in the bands.

Emotional valence and the free-energy principle.

Science.gov (United States)

Joffily, Mateus; Coricelli, Giorgio

2013-01-01

The free-energy principle has recently been proposed as a unified Bayesian account of perception, learning and action. Despite the inextricable link between emotion and cognition, emotion has not yet been formulated under this framework. A core concept that permeates many perspectives on emotion is valence, which broadly refers to the positive and negative character of emotion or some of its aspects. In the present paper, we propose a definition of emotional valence in terms of the negative rate of change of free-energy over time. If the second time-derivative of free-energy is taken into account, the dynamics of basic forms of emotion such as happiness, unhappiness, hope, fear, disappointment and relief can be explained. In this formulation, an important function of emotional valence turns out to regulate the learning rate of the causes of sensory inputs. When sensations increasingly violate the agent's expectations, valence is negative and increases the learning rate. Conversely, when sensations increasingly fulfil the agent's expectations, valence is positive and decreases the learning rate. This dynamic interaction between emotional valence and learning rate highlights the crucial role played by emotions in biological agents' adaptation to unexpected changes in their world.

Emotional valence and the free-energy principle.

Directory of Open Access Journals (Sweden)

Mateus Joffily

Full Text Available The free-energy principle has recently been proposed as a unified Bayesian account of perception, learning and action. Despite the inextricable link between emotion and cognition, emotion has not yet been formulated under this framework. A core concept that permeates many perspectives on emotion is valence, which broadly refers to the positive and negative character of emotion or some of its aspects. In the present paper, we propose a definition of emotional valence in terms of the negative rate of change of free-energy over time. If the second time-derivative of free-energy is taken into account, the dynamics of basic forms of emotion such as happiness, unhappiness, hope, fear, disappointment and relief can be explained. In this formulation, an important function of emotional valence turns out to regulate the learning rate of the causes of sensory inputs. When sensations increasingly violate the agent's expectations, valence is negative and increases the learning rate. Conversely, when sensations increasingly fulfil the agent's expectations, valence is positive and decreases the learning rate. This dynamic interaction between emotional valence and learning rate highlights the crucial role played by emotions in biological agents' adaptation to unexpected changes in their world.

Ab initio valence calculations in chemistry

CERN Document Server

Cook, D B

1974-01-01

Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinge

Band model for d- and f-metals

International Nuclear Information System (INIS)

Koelling, D.D.

1982-01-01

The application of band theory to metallic systems with d- and f-orbitals in the valence and conduction bands is discussed. Because such an application pushes theory and technique to their limits, several important features are briefly recapitulated. Within the transition metal systems, the elemental systems are used to discuss the fundamental formalism being applied and the newer directions into more complex systems are mentioned. Here we focus more on anisotropic properties and Fermi surface properties. Within the f-orbital systems, the focus is more on Ce and its compounds because of current interest with a relatively brief discussion of the actinides. the point of view advanced, however, has its origins in actinide research

Measurement of core level and band offsets at the interface of ITO/Hg{sub 3}In{sub 2}Te{sub 6}(1 1 0) heterojunction by synchrotron radiation photoelectron spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Li, Yapeng [State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072 (China); Fu, Li, E-mail: fuli@nwpu.edu.cn [State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072 (China); Sun, Jie [State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072 (China); Ibrahim, Kurash; Wang, Jia-ou [Laboratory of Synchrotron Radiation, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100039 (China)

2016-02-15

Highlights: • The valence band maximum of ITO film and MIT were measured to be 1.6 eV and 0.6 eV, respectively. • The concentration of In element presented a trend of increasing first and then decreasing from MIT to ITO. • The valence band offsets of the ITO/MIT(1 1 0) heterojunction was confirmed to be a type-II band alignment phenomenon. - Abstract: The Indium Tin Oxide (ITO) film was deposited on the surface of Hg{sub 3}In{sub 2}Te{sub 6} (short for MIT) (1 1 0) for the fabrication of ITO/MIT(1 1 0) heterojunction by using the pulsed laser deposition method. In situ X-ray photoelectron spectroscopy was utilized to examine the band offsets and core level of ITO/MIT(1 1 0) heterojunctions. The result showed that the valence band maximum of ITO films and MIT(1 1 0) were 1.6 eV and 0.6 eV, respectively. Meanwhile, it was found that the binding energy of Te 3d, Sn 3d and Hg 4f remained unchanged during the ITO deposition process. However, the binding energy of O 1s and In 3d{sub 5/2} increased about 0.3 eV and 0.2 eV, respectively, with the thickness increasing of ITO film from 3.5 nm to 5 nm. This may due to the elements diffusion at the interface region during the film growing process. According to the core level spectrum, it can be speculated that no significant chemical reaction occurred at the interface of ITO/MIT(1 1 0). In addition, the valence band offset of the ITO/MIT(1 1 0) heterojunction can be calculated to be −1 ± 0.15 eV by the means of the photoelectron spectroscopy methods. The conduction band offset is deduced to be −3.96 ± 0.15 eV from the known valence band offset value, indicating that the band offsets of ITO/MIT(1 1 0) heterojunction is a type-II band alignment.

Metal-like Band Structures of Ultrathin Si {111} and {112} Surface Layers Revealed through Density Functional Theory Calculations.

Science.gov (United States)

Tan, Chih-Shan; Huang, Michael H

2017-09-04

Density functional theory calculations have been performed on Si (100), (110), (111), and (112) planes with tunable number of planes for evaluation of their band structures and density of states profiles. The purpose is to see whether silicon can exhibit facet-dependent properties derived from the presence of a thin surface layer having different band structures. No changes have been observed for single to multiple layers of Si (100) and (110) planes with a consistent band gap between the valence band and the conduction band. However, for 1, 2, 4, and 5 Si (111) and (112) planes, metal-like band structures were obtained with continuous density of states going from the valence band to the conduction band. For 3, 6, and more Si (111) planes, as well as 3 and 6 Si (112) planes, the same band structure as that seen for Si (100) and (110) planes has been obtained. Thus, beyond a layer thickness of five Si (111) planes at ≈1.6 nm, normal semiconductor behavior can be expected. The emergence of metal-like band structures for the Si (111) and (112) planes are related to variation in Si-Si bond length and bond distortion plus 3s and 3p orbital electron contributions in the band structure. This work predicts possession of facet-dependent electrical properties of silicon with consequences in FinFET transistor design. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Iron, nitrogen and silicon doped diamond like carbon (DLC) thin films: A comparative study

International Nuclear Information System (INIS)

Ray, Sekhar C.; Pong, W.F.; Papakonstantinou, P.

2016-01-01

The X-ray absorption near edge structure (XANES), X-ray photoelectron spectroscopy (XPS), valence band photoemission (VB-PES) and Raman spectroscopy results show that the incorporation of nitrogen in pulsed laser deposited diamond like carbon (DLC) thin films, reverts the sp"3 network to sp"2 as evidenced by an increase of the sp"2 cluster and I_D/I_G ratio in C K-edge XANES and Raman spectra respectively which reduces the hardness/Young's modulus into the film network. Si-doped DLC film deposited in a plasma enhanced chemical vapour deposition process reduces the sp"2 cluster and I_D/I_G ratio that causes the decrease of hardness/Young's modulus of the film structure. The Fe-doped DLC films deposited by dip coating technique increase the hardness/Young's modulus with an increase of sp"3-content in DLC film structure. - Highlights: • Fe, N and Si doped DLC films deposited by dip, PLD and PECVD methods respectively • DLC:Fe thin films have higher hardness/Young's modulus than DLC:N(:Si) thin films. • sp"3 and sp"2 contents are estimated from C K-edge XANES and VB-PES measurements.

Energetics of discrete selectivity bands and mutation-induced transitions in the calcium-sodium ion channels family.

Science.gov (United States)

Kaufman, I; Luchinsky, D G; Tindjong, R; McClintock, P V E; Eisenberg, R S

2013-11-01

We use Brownian dynamics (BD) simulations to study the ionic conduction and valence selectivity of a generic electrostatic model of a biological ion channel as functions of the fixed charge Q(f) at its selectivity filter. We are thus able to reconcile the discrete calcium conduction bands recently revealed in our BD simulations, M0 (Q(f)=1e), M1 (3e), M2 (5e), with a set of sodium conduction bands L0 (0.5e), L1 (1.5e), thereby obtaining a completed pattern of conduction and selectivity bands vs Q(f) for the sodium-calcium channels family. An increase of Q(f) leads to an increase of calcium selectivity: L0 (sodium-selective, nonblocking channel) → M0 (nonselective channel) → L1 (sodium-selective channel with divalent block) → M1 (calcium-selective channel exhibiting the anomalous mole fraction effect). We create a consistent identification scheme where the L0 band is putatively identified with the eukaryotic sodium channel The scheme created is able to account for the experimentally observed mutation-induced transformations between nonselective channels, sodium-selective channels, and calcium-selective channels, which we interpret as transitions between different rows of the identification table. By considering the potential energy changes during permeation, we show explicitly that the multi-ion conduction bands of calcium and sodium channels arise as the result of resonant barrierless conduction. The pattern of periodic conduction bands is explained on the basis of sequential neutralization taking account of self-energy, as Q(f)(z,i)=ze(1/2+i), where i is the order of the band and z is the valence of the ion. Our results confirm the crucial influence of electrostatic interactions on conduction and on the Ca(2+)/Na(+) valence selectivity of calcium and sodium ion channels. The model and results could be also applicable to biomimetic nanopores with charged walls.

Perovskite Thin Film Solar Cells Based on Inorganic Hole Conducting Materials

Directory of Open Access Journals (Sweden)

Pan-Pan Zhang

2017-01-01

Full Text Available Organic-inorganic metal halide perovskites have recently shown great potential for application, due to their advantages of low-cost, excellent photoelectric properties and high power conversion efficiency. Perovskite-based thin film solar cells have achieved a power conversion efficiency (PCE of up to 20%. Hole transport materials (HTMs are one of the most important components of perovskite solar cells (PSCs, having functions of optimizing interface, adjusting the energy match, and helping to obtain higher PCE. Inorganic p-type semiconductors are alternative HTMs due to their chemical stability, higher mobility, high transparency in the visible region, and applicable valence band (VB energy level. This review analyzed the advantages, disadvantages, and development prospects of several popular inorganic HTMs in PSCs.

Crystal structure and band gap determination of HfO2 thin films

NARCIS (Netherlands)

Cheynet, M.C.; Pokrant, S.; Tichelaar, F.D.; Rouvière, J.L.

2007-01-01

Valence electron energy loss spectroscopy (VEELS) and high resolution transmission electron microscopy (HRTEM) are performed on three different HfO2 thin films grown on Si (001) by chemical vapor deposition (CVD) or atomic layer deposition (ALD). For each sample the band gap (Eg) is determined by

Terahertz emission from CdHgTe/HgTe quantum wells with an inverted band structure

Energy Technology Data Exchange (ETDEWEB)

Vasilyev, Yu. B., E-mail: Yu.Vasilyev@mail.ioffe.ru [Russian Academy of Sciences, Ioffe Physical–Technical Institute (Russian Federation); Mikhailov, N. N. [Russian Academy of Sciences, Rzhanov Institute of Semiconductor Physics, Siberian Branch (Russian Federation); Vasilyeva, G. Yu.; Ivánov, Yu. L.; Zakhar’in, A. O.; Andrianov, A. V. [Russian Academy of Sciences, Ioffe Physical–Technical Institute (Russian Federation); Vorobiev, L. E.; Firsov, D. A. [Peter the Great Saint-Petersburg Polytechnic University (Russian Federation); Grigoriev, M. N. [Ustinov Baltic State Technical University “VOENMEKh” (Russian Federation); Antonov, A. V.; Ikonnikov, A. V.; Gavrilenko, V. I. [Russian Academy of Sciences, Institute for Physics of Microstructures (Russian Federation)

2016-07-15

The terahertz electroluminescence from Cd{sub 0.7}Hg{sub 0.3}Te/HgTe quantum wells with an inverted band structure in lateral electric fields is experimentally detected and studied. The emission-spectrum maximum for wells 6.5 and 7 nm wide is near 6 meV which corresponds to interband optical transitions. The emission is explained by state depletion in the valence band and conduction band filling due to Zener tunneling, which is confirmed by power-law current–voltage characteristics.

Valency and molecular structure

CERN Document Server

Cartmell, E

1977-01-01

Valency and Molecular Structure, Fourth Edition provides a comprehensive historical background and experimental foundations of theories and methods relating to valency and molecular structures. In this edition, the chapter on Bohr theory has been removed while some sections, such as structures of crystalline solids, have been expanded. Details of structures have also been revised and extended using the best available values for bond lengths and bond angles. Recent developments are mostly noted in the chapter on complex compounds, while a new chapter has been added to serve as an introduction t

[Emotional valence of words in schizophrenia].

Science.gov (United States)

Jalenques, I; Enjolras, J; Izaute, M

2013-06-01

Emotion recognition is a domain in which deficits have been reported in schizophrenia. A number of emotion classification studies have indicated that emotion processing deficits in schizophrenia are more pronounced for negative affects. Given the difficulty of developing material suitable for the study of these emotional deficits, it would be interesting to examine whether patients suffering from schizophrenia are responsive to positively and negatively charged emotion-related words that could be used within the context of remediation strategies. The emotional perception of words was examined in a clinical experiment involving schizophrenia patients. This emotional perception was expressed by the patients in terms of the valence associated with the words. In the present study, we investigated whether schizophrenia patients would assign the same negative and positive valences to words as healthy individuals. Twenty volunteer, clinically stable, outpatients from the Psychiatric Service of the University Hospital of Clermont-Ferrand were recruited. Diagnoses were based on DSM-IV criteria. Global psychiatric symptoms were assessed using the Positive and Negative Symptoms Scale (PANSS). The patients had to evaluate the emotional valence of a set of 300 words on a 5-point scale ranging from "very unpleasant" to "very pleasant". . The collected results were compared with those obtained by Bonin et al. (2003) [13] from 97 University students. Correlational analyses of the two studies revealed that the emotional valences were highly correlated, i.e. the schizophrenia patients estimated very similar emotional valences. More precisely, it was possible to examine three separate sets of 100 words each (positive words, neutral words and negative words). The positive words that were evaluated were the more positive words from the norms collected by Bonin et al. (2003) [13], and the negative words were the more negative examples taken from these norms. The neutral words

Localized description of valence fluctuations

International Nuclear Information System (INIS)

Alascio, B.; Allub, R.; Aligia, A.

1979-07-01

The authors set up a model for intermediate valence equivalent to the ''atomic'' limit of the Anderson Hamiltonian. Detailed analysis of this model shows that most of the essential characteristics of valence fluctuators are already present in this crudely simplified Hamiltonian. The spin-spin and the 4f charge-charge correlation functions are studied and it is shown that it is possible to define a spin fluctuation frequency ωsub(s.f.) and a charge fluctuation frequency ωsub(ch.f.).ωsub(s.f.) and ωsub(ch.f.) can differ considerably for some values of the parameters of the model. The magnetic susceptibility and the specific heat are calculated as functions of temperature and it is shown how the results simulate the behaviour found in valence fluctuators. (author)

In-clustering induced anomalousbehavior of band gap in InAlN and InGaN

DEFF Research Database (Denmark)

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

2010-01-01

Electronic band structure calculations of In containing ternary nitride alloys are presented showing a strong modification of the band gap, EG and its pressure coefficient, dEG/dp, as a function of In-content. Two different arrangements of In atoms are considered: uniform and clustered. It is shown...... that Indium clustering is the additional, large factor leading to the unusual bowings of the band gaps and their pressure coefficients. The theoretical results are compared with experimental data on variations of EG with In content. In the analysis of observed phenomena we point out the particular role...... of the uppermost valence band....

Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations

Science.gov (United States)

Lavrentyev, A. A.; Gabrelian, B. V.; Vu, V. T.; Shkumat, P. N.; Myronchuk, G. L.; Khvyshchun, M.; Fedorchuk, A. O.; Parasyuk, O. V.; Khyzhun, O. Y.

2015-04-01

High-quality single crystal of cesium mercury tetraiodide, Cs2HgI4, has been synthesized by the vertical Bridgman-Stockbarger method and its crystal structure has been refined. In addition, electronic structure and optical properties of Cs2HgI4 have been studied. For the crystal under study, X-ray photoelectron core-level and valence-band spectra for pristine and Ar+-ion irradiated surfaces have been measured. The present X-ray photoelectron spectroscopy (XPS) results indicate that the Cs2HgI4 single crystal surface is very sensitive with respect to Ar+ ion-irradiation. In particular, Ar+ bombardment of the single crystal surface alters the elemental stoichiometry of the Cs2HgI4 surface. To elucidate peculiarities of the energy distribution of the electronic states within the valence-band and conduction-band regions of the Cs2HgI4 compound, we have performed first-principles band-structure calculations based on density functional theory (DFT) as incorporated in the WIEN2k package. Total and partial densities of states for Cs2HgI4 have been calculated. The DFT calculations reveal that the I p states make the major contributions in the upper portion of the valence band, while the Hg d, Cs p and I s states are the dominant contributors in its lower portion. Temperature dependence of the light absorption coefficient and specific electrical conductivity has been explored for Cs2HgI4 in the temperature range of 77-300 K. Main optical characteristics of the Cs2HgI4 compound have been elucidated by the first-principles calculations.

A study of the valence shell spectroscopic and thermodynamic properties of trifluoronitrosomethane cations

International Nuclear Information System (INIS)

Graham, D.M.; Powis, I.; Underwood, J.G.; Shaw, D.A.; Holland, D.M.P.

2012-01-01

Highlights: ► Fragmentation processes in CF 3 NO have been studied using mass spectrometry. ► Singly charged atomic fragments have been observed. ► Experimental appearance energies have been compared to thermochemical estimates. ► Hartree Fock transition energies and oscillator strengths have been calculated. - Abstract: A time-of-flight mass spectrometry study has been carried out to investigate the fragmentation processes occurring in trifluoronitrosomethane (CF 3 NO) as a result of valence shell photoionisation. Synchrotron radiation has been used to record spectra in the photon energy range ∼10–42 eV, and appearance energies have been determined for 10 fragment ions. At high excitation energies, singly charged atomic fragments have been observed. For the main dissociation channels, leading to the formation of NO + , CF 2 + or CF 3 + , the experimental appearance energies have been compared with thermochemical estimates, and a satisfactory agreement has been found. Structure observed in the total ion yield curve has been interpreted with the aid of excited state transition energies and oscillator strengths obtained in a time-dependent Hartree Fock calculation. The theoretical results show that configuration interaction strongly affects many of the valence states. A HeI excited photoelectron spectrum of CF 3 NO has been measured and the orbital ionisation energies have been compared with theoretical values computed using the Outer Valence Green’s Function approach. A large Franck–Condon gap is observed between the 12a′ (n - ) and the 11a ′ state bands, in accord with the calculated vertical ionisation energies of 10.87 and 16.32 eV for the 12a′ (n − ) and the 11a′ (n + ) orbitals, respectively. In the ion yield curve, the corresponding energy range is strongly influenced by autoionising valence states.

Fluorescence properties of valence-controlled Eu2+ and Mn2+ ions in aluminosilicate glasses

International Nuclear Information System (INIS)

Van Tuyen, Ho; Nonaka, Takamasa; Yamanaka, Ken-ichi; Chau, Pham Minh; Quy Hai, Nguyen Thi; Quang, Vu Xuan; Nogami, Masayuki

2017-01-01

Controlling of valence states of metal ions doped in glasses has attracted considerable interest due to the possibility of looking toward optical applications. In this study, new Na 2 O-Al 2 O 3 -SiO 2 glasses were developed to dope Eu 2+ and Mn 2+ with well controlled valence states by heating in H 2 gas atmosphere, and the changes in the valence state of doped-ions and their fluorescence properties were investigated using visible and infrared optical absorption spectroscopies, X-ray absorption fine structure spectroscopy, and fluorescence spectroscopy. Among Eu 3+ , Mn 3+ and Mn 2+ ions incorporated in the as-prepared glasses, the Eu 3+ and Mn 3+ ions were reduced to Eu 2+ and Mn 2+ ions, respectively, by heating in H 2 gas and OH bonds were concurrently formed. The fluorescence spectra of glasses heated in H 2 exhibited broad emission bands at 450 and 630 nm wavelength, assigned to the Eu 2+ and Mn 2+ , respectively, ions, in which the fluorescence intensity at 450 nm was observed to decrease with increasing Mn 2+ ion content. The increased fluorescence intensities were analyzed as the energy transfer from Eu 2+ to Mn 2+ ions and the energy transfer efficiency was estimated with a concentration of Eu 2+ and Mn 2+ ions.

Energy band dispersion in photoemission spectra of argon clusters

International Nuclear Information System (INIS)

Foerstel, Marko; Mucke, Melanie; Arion, Tiberiu; Lischke, Toralf; Barth, Silko; Ulrich, Volker; Ohrwall, Gunnar; Bjoerneholm, Olle; Hergenhahn, Uwe; Bradshaw, Alex M.

2011-01-01

Using photoemission we have investigated free argon clusters from a supersonic nozzle expansion in the photon energy range from threshold up to 28 eV. Measurements were performed both at high resolution with a hemispherical electrostatic energy analyser and at lower resolution with a magnetic bottle device. The latter experiments were performed for various mean cluster sizes. In addition to the ∼1.5 eV broad 3p-derived valence band seen in previous work, there is a sharper feature at ∼15 eV binding energy. Surprisingly for non-oriented clusters, this peak shifts smoothly in binding energy over the narrow photon energy range 15.5-17.7 eV, indicating energy band dispersion. The onset of this bulk band-like behaviour could be determined from the cluster size dependence.

Band alignment of B0.14Al0.86N/Al0.7Ga0.3N heterojunction

KAUST Repository

Sun, Haiding; Park, Young Jae; Li, Kuang-Hui; Torres Castanedo, C. G.; Alowayed, Abdulmohsen; Detchprohm, Theeradetch; Dupuis, Russell D.; Li, Xiaohang

2017-01-01

Owing to large bandgaps of BAlN and AlGaN alloys, their heterojunctions have the potential to be used in deep ultraviolet and power electronic device applications. However, the band alignment of such junctions has not been identified. In this work, we investigated the band-offset parameters of a BAlN/AlGaN heterojunction grown by metalorganic vapor phase epitaxy. These specific compositions were chosen to ensure a sufficiently large band offset for deep ultraviolet and power electronic applications. High resolution transmission electron microscopy confirmed the high structural quality of the heterojunction with an abrupt interface and uniform element distribution. We employed high resolution X-ray photoemission spectroscopy to measure the core level binding energies of B 1s and Ga 2p with respect to the valence band maximum of BAlN and AlGaN layers, respectively. Then, we measured the energy separation between the B 1s and Ga 2p core levels at the interface of the heterojunction. The valence band offset was determined to be 0.40 ± 0.05 eV. As a consequence, we identified a staggered-gap (type-II) heterojunction with the conduction band offset of 1.10 ± 0.05 eV. The determination of the band alignment of the BAlN/AlGaN heterojunction facilitates the design of optical and electronic devices based on such junctions.

Band alignment of B0.14Al0.86N/Al0.7Ga0.3N heterojunction

KAUST Repository

Sun, Haiding

2017-09-21

Owing to large bandgaps of BAlN and AlGaN alloys, their heterojunctions have the potential to be used in deep ultraviolet and power electronic device applications. However, the band alignment of such junctions has not been identified. In this work, we investigated the band-offset parameters of a BAlN/AlGaN heterojunction grown by metalorganic vapor phase epitaxy. These specific compositions were chosen to ensure a sufficiently large band offset for deep ultraviolet and power electronic applications. High resolution transmission electron microscopy confirmed the high structural quality of the heterojunction with an abrupt interface and uniform element distribution. We employed high resolution X-ray photoemission spectroscopy to measure the core level binding energies of B 1s and Ga 2p with respect to the valence band maximum of BAlN and AlGaN layers, respectively. Then, we measured the energy separation between the B 1s and Ga 2p core levels at the interface of the heterojunction. The valence band offset was determined to be 0.40 ± 0.05 eV. As a consequence, we identified a staggered-gap (type-II) heterojunction with the conduction band offset of 1.10 ± 0.05 eV. The determination of the band alignment of the BAlN/AlGaN heterojunction facilitates the design of optical and electronic devices based on such junctions.

Sodium-sulfur battery development. Phase VB final report, October 1, 1981--February 28, 1985

Energy Technology Data Exchange (ETDEWEB)

NONE

1985-04-01

This report describes the technical progress made under Contract No. DE-AM04-79CH10012 between the U.S. Department of Energy, Ford Aerospace & Communications Corporations and Ford Motor Company, for the period 1 October 1981 through 28 February 1985, which is designated as Phase VB of the Sodium-Sulfur Battery Development Program. During this period, Ford Aerospace held prime technical responsibility and Ford Motor Company carried out supporting research. Ceramatec, Inc., was a major subcontractor to Ford Aerospace for electrolyte development and production.

Two novel Pb(II) coordination polymers (CPs) based on 4-(4-oxopyridin-1(4H)-yl) and 3-(4-oxopyridin-1(4H)-yl) phthalic acid: Band gaps, structures, and their photoelectrocatalytic properties in CO2-saturated system

Science.gov (United States)

Yan, Zhi Shuo; Long, Ji Ying; Gong, Yun; Lin, Jian Hua

2018-05-01

Based on 4-(4-oxopyridin-1(4H)-yl) phthalic acid (H2L1) and 3-(4-oxopyridin-1(4H)-yl) phthalic acid (H2L2), two novel Pb(II) coordination polymers (CPs) formulated as [Pb4Cl4·(L1)2·H2O]n (CP 1), [Pb3Cl4·L2·H2O]n (CP 2) were solvothermally synthesized and characterized by single-crystal X-ray diffraction. The two novel Pb(II) CPs (CPs 1 and 2) possessed different structures. Density functional theory (DFT) calculations revealed the two CPs had different band structures yet the characteristic of semiconductors in common. Their valence band (VB) and conduction band (CB) positions were determined by Mott-Schottky and UV-visible diffuse reflectance analyses. The photoelectrocatalytic performance of the two CPs towards CO2 reduction were tested by photocurrent responses at various applied potentials. And the E =-1.4 V vs SCE (-0.74 V vs NHE) was selected as the required potential according to the regulation of photocurrent responses at various tested potentials in CO2-saturated system. The photoelectrocatalytic performance of CP 2 was superior to that of CP 1 owing to the well-matched CB position of CP 2 and CO2 reduction potentials at the required potential of -1.4 V vs SCE (-0.74 V vs NHE). In addition, the photoelectrolytic experiment were performed 1 h in the CO2-saturated 0.2 M Na2SO4 solution at the required potential of -1.4 V vs SCE (-0.74 V vs NHE) with and without illumination, and we initially demonstrated the influence of visible light in the CO2-saturated photoelectrocatalytic measurement system and the reason of stability in 1 h chronoamperometry.

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.

Band-gap narrowing of TiO2 films induced by N-doping

International Nuclear Information System (INIS)

Nakano, Y.; Morikawa, T.; Ohwaki, T.; Taga, Y.

2006-01-01

N-doped TiO 2 films were deposited on n + -GaN/Al 2 O 3 substrates by reactive magnetron sputtering and subsequently crystallized by annealing at 550 o C in flowing N 2 gas. The N-doping concentration was ∼8.8%, as determined from X-ray photoelectron spectroscopy measurements. Deep-level optical spectroscopy measurements revealed two characteristic deep levels located at 1.18 and 2.48 eV below the conduction band. The 1.18 eV level is probably attributable to the O vacancy state and can be active as an efficient generation-recombination center. Additionally, the 2.48 eV band is newly introduced by the N-doping and contributes to band-gap narrowing by mixing with the O 2p valence band

Positive valence music restores executive control over sustained attention.

Science.gov (United States)

Baldwin, Carryl L; Lewis, Bridget A

2017-01-01

Music sometimes improves performance in sustained attention tasks. But the type of music employed in previous investigations has varied considerably, which can account for equivocal results. Progress has been hampered by lack of a systematic database of music varying in key characteristics like tempo and valence. The aims of this study were to establish a database of popular music varying along the dimensions of tempo and valence and to examine the impact of music varying along these dimensions on restoring attentional resources following performance of a sustained attention to response task (SART) vigil. Sixty-nine participants rated popular musical selections that varied in valence and tempo to establish a database of four musical types: fast tempo positive valence, fast tempo negative valence, slow tempo positive valence, and slow tempo negative valence. A second group of 89 participants performed two blocks of the SART task interspersed with either no break or a rest break consisting of 1 of the 4 types of music or silence. Presenting positive valence music (particularly of slow tempo) during an intermission between two successive blocks of the SART significantly decreased miss rates relative to negative valence music or silence. Results support an attentional restoration theory of the impact of music on sustained attention, rather than arousal theory and demonstrate a means of restoring sustained attention. Further, the results establish the validity of a music database that will facilitate further investigations of the impact of music on performance.

Moessbauer spectroscopic study on valence-detrapping and trapping of mixed-valence trinuclear iron (III, III, II) fluorine-substitute benzoate complexes

International Nuclear Information System (INIS)

Sakai, Y.; Onaka, S.; Ogiso, R.; Takayama, T.; Takahashi, M.; Nakamoto, T.

2012-01-01

Four mixed-valence trinuclear iron(III, III, II) fluorine-substituted benzoate complexes were synthesized; Fe 3 O(C 6 F 5 COO) 6 (C 5 H 5 N) 3 ·CH 2 Cl 2 (1), Fe 3 O(C 6 F 5 COO) 6 (C 5 H 5 N) 3 (2), Fe 3 O(2H-C 6 F 4 COO) 6 (C 5 H 5 N) 3 (3), and Fe 3 O(4H-C 6 F 4 COO) 6 (C 5 H 5 N) 3 (4). By means of 57 Fe-Moessbauer spectroscopy, valence-detrapping and trapping phenomena have been investigated for the four mixed-valence complexes. The valence state of three iron ions is trapped at lower temperatures while it is fully detrapped at higher temperatures for 1. Valence detrapping is not observed for 2, 3, and 4 even at room temperature, although Moessbauer spectra for 3 and 4 show a complicated temperature dependence. (author)

Promoting SnTe as an Eco-Friendly Solution for p-PbTe Thermoelectric via Band Convergence and Interstitial Defects.

Science.gov (United States)

Li, Wen; Zheng, Linglang; Ge, Binghui; Lin, Siqi; Zhang, Xinyue; Chen, Zhiwei; Chang, Yunjie; Pei, Yanzhong

2017-05-01

Compared to commercially available p-type PbTe thermoelectrics, SnTe has a much bigger band offset between its two valence bands and a much higher lattice thermal conductivity, both of which limit its peak thermoelectric figure of merit, zT of only 0.4. Converging its valence bands or introducing resonant states is found to enhance the electronic properties, while nanostructuring or more recently introducing interstitial defects is found to reduce the lattice thermal conductivity. Even with an integration of some of the strategies above, existing efforts do not enable a peak zT exceeding 1.4 and usually involve Cd or Hg. In this work, a combination of band convergence and interstitial defects, each of which enables a ≈150% increase in the peak zT, successfully accumulates the zT enhancements to be ≈300% (zT up to 1.6) without involving any toxic elements. This opens new possibilities for further improvements and promotes SnTe as an environment-friendly solution for conventional p-PbTe thermoelectrics. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Experimental studies of fundamental aspects of Auger emission process in Cu(100) and Ag(100)

Science.gov (United States)

Joglekar, Prasad Vivek

Auger spectra at the low energies are accompanied by large contributions unrelated to the Auger transition. The Auger unrelated contributions can obscure the Auger peak and affect the quantitative analysis of the materials under investigation. In this dissertation we present a methodology to measure experimentally the Auger unrelated contributions and eliminate it from the Auger spectrum for obtaining an Auger spectrum inherent to the Auger transition. We used Auger Photoelectron Coincidence Spectroscopy (APECS) to obtain the Auger spectrum. APECS measures the Auger spectrum in coincidence with the core energy level and thus discriminating the contributions arising from secondary electrons and electrons arising from the non-Auger transition. Although APECS removes most of the Auger unrelated contributions, it cannot distinguish the contribution which is measured in coincidence with the inelastically scattered valence band electrons emitted at the core energy. To measure this inelastically scattered valence band contribution we did a series of measurements on Ag(100) to study NVV Auger spectrum in coincidence with 4p energy level and Cu(100) to study MVV Auger spectrum in coincidence with 3p energy level. The coincidence detection of the core and Auger-valence electrons was achieved by the two cylindrical mirror analyzers (CMAs). One CMA was fixed over a range of energies in between VB and core energy level while other CMA scanned corresponding low energy electrons from 0 to70eV. The spectrums measured were fit to a parameterized function which was extrapolated to get an estimate of inelastically scattered valence band electrons. The estimated contribution was subtracted for the Ag and Cu APECS spectrum to obtain a spectrum solely due to Auger transition with inelastically scattered Auger electron and multi Auger decay contributions associated with the transition. In the latter part of this dissertation, we propose a theoretical model based on the spectral intensity

Architectural Representation of Valence in the Limbic System

Science.gov (United States)

Namburi, Praneeth; Al-Hasani, Ream; Calhoon, Gwendolyn G; Bruchas, Michael R; Tye, Kay M

2016-01-01

In order to thrive, animals must be able to recognize aversive and appetitive stimuli within the environment and subsequently initiate appropriate behavioral responses. This assignment of positive or negative valence to a stimulus is a key feature of emotional processing, the neural substrates of which have been a topic of study for several decades. Until recently, the result of this work has been the identification of specific brain regions, such as the basolateral amygdala (BLA) and nucleus accumbens (NAc), as important to valence encoding. The advent of modern tools in neuroscience has allowed further dissection of these regions to identify specific populations of neurons signaling the valence of environmental stimuli. In this review, we focus upon recent work examining the mechanisms of valence encoding, and provide a model for the systematic investigation of valence within anatomically-, genetically-, and functionally defined populations of neurons. PMID:26647973

Investigating the Effect of Nanoscale Changes on the Chemistry and Energetics of Nanocrystals with a Novel Photoemission Spectroscopy Methodology

Science.gov (United States)

Liao, Michael W.

This dissertation explores the effect of nanometer-scale changes in structure on the energetics of photocatalytic and photovoltaic materials. Of particular interest are semiconductor nanocrystals (NCs), which have interesting chemical properties that lead to novel structures and applications. Chief among these properties are quantum confinement and the high surface area-to-volume ratio, which allow for chemical tuning of the energetics and structure of NCs. This tunable energetic landscape has led to increasing application of NCs in various areas of research, including solar energy conversion, light-emitting diode technologies, and photocatalysis. However, spectroscopic methods to determine the energetics of NCs have not been well developed, due to chemical complexities of relevant NCs such as polydispersity, capping ligand effects, core-shell structures, and other chemical modifications. In this work, we demonstrate and expand the utility of photoelectron spectroscopy (PES) to probe the energetics of NCs by considering the physical processes that lead to background and secondary photoemission to enhance photoemission from the sample of interest. A new methodology for the interpretation of UP spectra was devised in order to emphasize the minute changes to the UP spectra line shape that arise from nanoscopic changes to the NCs. We applied various established subtractions that correct for photon source satellites, secondary photoelectrons, and substrate photoemission. We then investigated the effect of ligand surface coverage on the surface chemistry and density of states at the top of valence band (VB). We systematically removed ligands by increasing numbers of purification steps for two diameters of NCs and found that doing so increased photoemission density at the top of the VB, which is due to undercoordinated surface atoms. Deeper VB structure was also altered, possibly due to reorganization of the atoms in the NC. Using the new UPS interpretation methodology

An inducible mouse model for microvillus inclusion disease reveals a role for myosin Vb in apical and basolateral trafficking

NARCIS (Netherlands)

Schneeberger, Kerstin; Vogel, Georg F; Teunissen, Hans; van Ommen, Domenique D; Begthel, Harry; El Bouazzaoui, Layla; van Vugt, Anke H M; Beekman, Jeffrey M; Klumperman, Judith; Müller, Thomas; Janecke, Andreas; Gerner, Patrick; Huber, Lukas A; Hess, Michael W; Clevers, Hans; van Es, Johan H; Nieuwenhuis, Edward E S; Middendorp, Sabine

2015-01-01

Microvillus inclusion disease (MVID) is a rare intestinal enteropathy with an onset within a few days to months after birth, resulting in persistent watery diarrhea. Mutations in the myosin Vb gene (MYO5B) have been identified in the majority of MVID patients. However, the exact pathophysiology of

Band offsets of novel CoTiO{sub 3}/Ag{sub 3}VO{sub 4} heterojunction measured by X-ray photoelectron spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Wangkawong, Kanlayawat [Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Tantraviwat, Doldet [Thai Microelectronics Center (TMEC), National Electronics and Computer Technology Center (NECTEC), Chachoengsao 24000 (Thailand); Phanichphant, Sukon [Materials Science Research Centre, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Inceesungvorn, Burapat, E-mail: binceesungvorn@gmail.com [Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand)

2015-01-01

Highlights: • Band lineup of novel CoTiO{sub 3}/Ag{sub 3}VO{sub 4} composite is determined by semidirect XPS method. • The composite forms a type-II staggered heterojunction. • Valence and conduction-band offsets are 0.2 ± 0.3 and −0.6 ± 0.3 eV, respectively. • Band lineup determination is needed for understanding charge transfer at interfaces. - Abstract: The energy band diagram and band offsets of the novel CoTiO{sub 3}/Ag{sub 3}VO{sub 4} heterojunction photocatalyst are investigated by X-ray photoelectron spectroscopy for the first time. Excluding the strain effect, the valence-band and conduction-band offsets are determined to be 0.2 ± 0.3 eV and −0.6 ± 0.3 eV, respectively. The CoTiO{sub 3}/Ag{sub 3}VO{sub 4} composite forms a type-II heterojunction, for which the photogenerated charge carriers could be effectively separated. The results suggest that determination of the energy band structure is crucial for understanding the photogenerated charge transfer mechanism at the interfaces, hence the corresponding photocatalytic activity and would also be beneficial to the design of new and efficient heterostructure-based photocatalysts.

On triangle meshes with valence dominant vertices

KAUST Repository

Morvan, Jean-Marie

2018-02-16

We study triangulations $\\\\cal T$ defined on a closed disc $X$ satisfying the following condition: In the interior of $X$, the valence of all vertices of $\\\\cal T$ except one of them (the irregular vertex) is $6$. By using a flat singular Riemannian metric adapted to $\\\\cal T$, we prove a uniqueness theorem when the valence of the irregular vertex is not a multiple of $6$. Moreover, for a given integer $k >1$, we exhibit non isomorphic triangulations on $X$ with the same boundary, and with a unique irregular vertex whose valence is $6k$.

On triangle meshes with valence dominant vertices

KAUST Repository

Morvan, Jean-Marie

2018-01-01

We study triangulations $\\cal T$ defined on a closed disc $X$ satisfying the following condition: In the interior of $X$, the valence of all vertices of $\\cal T$ except one of them (the irregular vertex) is $6$. By using a flat singular Riemannian metric adapted to $\\cal T$, we prove a uniqueness theorem when the valence of the irregular vertex is not a multiple of $6$. Moreover, for a given integer $k >1$, we exhibit non isomorphic triangulations on $X$ with the same boundary, and with a unique irregular vertex whose valence is $6k$.

Band offsets of non-polar A-plane GaN/AlN and AlN/GaN heterostructures measured by X-ray photoemission spectroscopy.

Science.gov (United States)

Sang, Ling; Zhu, Qin Sheng; Yang, Shao Yan; Liu, Gui Peng; Li, Hui Jie; Wei, Hong Yuan; Jiao, Chun Mei; Liu, Shu Man; Wang, Zhan Guo; Zhou, Xiao Wei; Mao, Wei; Hao, Yue; Shen, Bo

2014-01-01

The band offsets of non-polar A-plane GaN/AlN and AlN/GaN heterojunctions are measured by X-ray photoemission spectroscopy. A large forward-backward asymmetry is observed in the non-polar GaN/AlN and AlN/GaN heterojunctions. The valence-band offsets in the non-polar A-plane GaN/AlN and AlN/GaN heterojunctions are determined to be 1.33 ± 0.16 and 0.73 ± 0.16 eV, respectively. The large valence-band offset difference of 0.6 eV between the non-polar GaN/AlN and AlN/GaN heterojunctions is considered to be due to piezoelectric strain effect in the non-polar heterojunction overlayers.

Aluminum-Oxide Temperatures on the Mark VB, VE, VR, 15, and Mark 25 Assemblies

International Nuclear Information System (INIS)

Aleman, S.E.

2001-01-01

The task was to compute the maximum aluminum-oxide and oxide-coolant temperatures of assemblies cladded in 99+ percent aluminum. The assemblies considered were the Mark VB, VE, V5, 15 and 25. These assemblies consist of nested slug columns with individual uranium slugs cladded in aluminum cans. The CREDIT code was modified to calculate the oxide film thickness and the aluminum-oxide temperature at each axial increment. This information in this report will be used to evaluate the potential for cladding corrosion of the Mark 25 assembly

Temperature-induced band shift in bulk γ-InSe by angle-resolved photoemission spectroscopy

Science.gov (United States)

Xu, Huanfeng; Wang, Wei; Zhao, Yafei; Zhang, Xiaoqian; Feng, Yue; Tu, Jian; Gu, Chenyi; Sun, Yizhe; Liu, Chang; Nie, Yuefeng; Edmond Turcu, Ion C.; Xu, Yongbing; He, Liang

2018-05-01

Indium selenide (InSe) has recently become popular research topics because of its unique layered crystal structure, direct band gap and high electron mobilities. In this work, we have acquired the electronic structure of bulk γ-InSe at various temperatures using angle-resolved photoemission spectroscopy (ARPES). We have also found that as the temperature decreases, the valence bands of γ-InSe exhibit a monotonic shift to lower binding energies. This band shift is attributed to the change of lattice parameters and has been validated by variable temperature X-ray diffraction measurements and theoretical calculations.

Measurement of ZnO/Al2O3 Heterojunction Band Offsets by in situ X-Ray Photoelectron Spectroscopy

International Nuclear Information System (INIS)

Lei Hong-Wen; Zhang Hong; Wang Xue-Min; Zhao Yan; Yan Da-Wei; Jiang Zhong-Qian; Yao Gang; Zeng Ti-Xian; Wu Wei-Dong

2013-01-01

ZnO films are grown on c-sapphire substrates by laser molecular beam epitaxy. The band offsets of the ZnO/Al 2 O 3 heterojunction are studied by in situ x-ray photoelectron spectroscopy. The valence band of Al 2 O 3 is found to be 3.59±0.05eV below that of ZnO. Together with the resulting conduction band offset of 2.04±0.05eV, this indicates that a type-I staggered band line exists at the ZnO/Al 2 O 3 heterojunction

Band Alignment at GaN/Single-Layer WSe2 Interface

KAUST Repository

Tangi, Malleswararao

2017-02-21

We study the band discontinuity at the GaN/single-layer (SL) WSe2 heterointerface. The GaN thin layer is epitaxially grown by molecular beam epitaxy on chemically vapor deposited SL-WSe2/c-sapphire. We confirm that the WSe2 was formed as an SL from structural and optical analyses using atomic force microscopy, scanning transmission electron microscopy, micro-Raman, absorbance, and microphotoluminescence spectra. The determination of band offset parameters at the GaN/SL-WSe2 heterojunction is obtained by high-resolution X-ray photoelectron spectroscopy, electron affinities, and the electronic bandgap values of SL-WSe2 and GaN. The valence band and conduction band offset values are determined to be 2.25 ± 0.15 and 0.80 ± 0.15 eV, respectively, with type II band alignment. The band alignment parameters determined here provide a route toward the integration of group III nitride semiconducting materials with transition metal dichalcogenides (TMDs) for designing and modeling of their heterojunction-based electronic and optoelectronic devices.

Band Alignment at GaN/Single-Layer WSe2 Interface

KAUST Repository

Tangi, Malleswararao; Mishra, Pawan; Tseng, Chien-Chih; Ng, Tien Khee; Hedhili, Mohamed N.; Anjum, Dalaver H.; Alias, Mohd Sharizal; Wei, Nini; Li, Lain-Jong; Ooi, Boon S.

2017-01-01

We study the band discontinuity at the GaN/single-layer (SL) WSe2 heterointerface. The GaN thin layer is epitaxially grown by molecular beam epitaxy on chemically vapor deposited SL-WSe2/c-sapphire. We confirm that the WSe2 was formed as an SL from structural and optical analyses using atomic force microscopy, scanning transmission electron microscopy, micro-Raman, absorbance, and microphotoluminescence spectra. The determination of band offset parameters at the GaN/SL-WSe2 heterojunction is obtained by high-resolution X-ray photoelectron spectroscopy, electron affinities, and the electronic bandgap values of SL-WSe2 and GaN. The valence band and conduction band offset values are determined to be 2.25 ± 0.15 and 0.80 ± 0.15 eV, respectively, with type II band alignment. The band alignment parameters determined here provide a route toward the integration of group III nitride semiconducting materials with transition metal dichalcogenides (TMDs) for designing and modeling of their heterojunction-based electronic and optoelectronic devices.

Social learning modulates the lateralization of emotional valence.

Science.gov (United States)

Shamay-Tsoory, Simone G; Lavidor, Michal; Aharon-Peretz, Judith

2008-08-01

Although neuropsychological studies of lateralization of emotion have emphasized valence (positive vs. negative) or type (basic vs. complex) dimensions, the interaction between the two dimensions has yet to be elucidated. The purpose of the current study was to test the hypothesis that recognition of basic emotions is processed preferentially by the right prefrontal cortex (PFC), whereas recognition of complex social emotions is processed preferentially by the left PFC. Experiment 1 assessed the ability of healthy controls and patients with right and left PFC lesions to recognize basic and complex emotions. Experiment 2 modeled the patient's data of Experiment 1 on healthy participants under lateralized displays of the emotional stimuli. Both experiments support the Type as well as the Valence Hypotheses. However, our findings indicate that the Valence Hypothesis holds for basic but less so for complex emotions. It is suggested that, since social learning overrules the basic preference of valence in the hemispheres, the processing of complex emotions in the hemispheres is less affected by valence.

Band alignment of HfO{sub 2}/In{sub 0.18}Al{sub 0.82}N determined by angle-resolved x-ray photoelectron spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Owen, Man Hon Samuel, E-mail: m.owen.sg@ieee.org, E-mail: yeo@ieee.org; Bhuiyan, Maruf Amin; Yeo, Yee-Chia, E-mail: m.owen.sg@ieee.org, E-mail: yeo@ieee.org [Department of Electrical and Computer Engineering, National University of Singapore, Singapore 119260 (Singapore); Zhang, Zheng; Pan, Ji Sheng [Institute of Materials Research and Engineering, A*STAR (Agency for Science, Technology and Research), 3 Research Link, Singapore 117602 (Singapore); Tok, Eng Soon [Department of Physics, National University of Singapore, Singapore 117551 (Singapore)

2014-07-21

The band-alignment of atomic layer deposited (ALD)-HfO{sub 2}/In{sub 0.18}Al{sub 0.82}N was studied by high resolution angle-resolved X-ray photoelectron spectroscopy measurements. The band bending near the HfO{sub 2}/In{sub 0.18}Al{sub 0.82}N interface was investigated, and the potential variation across the interface was taken into account in the band alignment calculation. It is observed that the binding energies for N 1s and Al 2p in In{sub 0.18}Al{sub 0.82}N decreases and the corresponding extracted valence band offsets increases with increasing θ (i.e., closer to the HfO{sub 2}/In{sub 0.18}Al{sub 0.82}N interface), as a result of an upward energy band bending towards the HfO{sub 2}/In{sub 0.18}Al{sub 0.82}N interface. The resultant valence band offset and the conduction band offset for the ALD-HfO{sub 2}/In{sub 0.18}Al{sub 0.82}N interface calculated was found to be 0.69 eV and 1.01 eV, respectively.

Calculation of Energy Diagram of Asymmetric Graded-Band-Gap Semiconductor Superlattices.

Science.gov (United States)

Monastyrskii, Liubomyr S; Sokolovskii, Bogdan S; Alekseichyk, Mariya P

2017-12-01

The paper theoretically investigates the peculiarities of energy diagram of asymmetric graded-band-gap superlattices with linear coordinate dependences of band gap and electron affinity. For calculating the energy diagram of asymmetric graded-band-gap superlattices, linearized Poisson's equation has been solved for the two layers forming a period of the superlattice. The obtained coordinate dependences of edges of the conduction and valence bands demonstrate substantial transformation of the shape of the energy diagram at changing the period of the lattice and the ratio of width of the adjacent layers. The most marked changes in the energy diagram take place when the period of lattice is comparable with the Debye screening length. In the case when the lattice period is much smaller that the Debye screening length, the energy diagram has the shape of a sawtooth-like pattern.

Study of interfaces and band offsets in TiN/amorphous LaLuO3 gate stacks

KAUST Repository

Mitrovic, Ivona Z.

2011-07-01

TiN/LaLuO3 (LLO) gate stacks formed by molecular beam deposition have been investigated by X-ray photoelectron spectroscopy, medium energy ion scattering, spectroscopic ellipsometry, scanning transmission electron microscopy, electron energy loss spectroscopy and atomic force microscopy. The results indicate an amorphous structure for deposited LLO films. The band offset between the Fermi level of TiN and valence band of LLO is estimated to be 2.65 ± 0.05 eV. A weaker La-O-Lu bond and a prominent Ti2p sub-peak which relates to Ti bond to interstitial oxygen have been identified for an ultra-thin 1.7 nm TiN/3 nm LLO gate stack. The angle-dependent XPS analysis of Si2s spectra as well as shifts of La4d, La3d and Lu4d core levels suggests a silicate-type with Si-rich SiOx LLO/Si interface. Symmetrical valence and conduction band offsets for LLO to Si of 2.2 eV and the bandgap of 5.5 ± 0.1 eV have been derived from the measurements. The band alignment for ultra-thin TiN/LLO gate stack is affected by structural changes. Copyright © 2011 Published by Elsevier B.V. All rights reserved.

Orbital Exponent Optimization in Elementary VB Calculations of the Chemical Bond in the Ground State of Simple Molecular Systems

Science.gov (United States)

Magnasco, Valerio

2008-01-01

Orbital exponent optimization in the elementary ab-initio VB calculation of the ground states of H[subscript 2][superscript +], H[subscript 2], He[subscript 2][superscript +], He[subscript 2] gives a fair description of the exchange-overlap component of the interatomic interaction that is important in the bond region. Correct bond lengths and…

Valence nucleons in self-consistent fields

International Nuclear Information System (INIS)

Di Toro, M.; Lomnitz-Adler, J.

1978-01-01

An iterative approach to determine directly the best Hartree-Fock one-body density rho is extended by expressing rho in terms of a core and a valence part and allowing for general crossings of occupied and unoccupied levels in the valence part. Results are shown for 152 Sm and a microscopic analysis of the core structure of deformed light nuclei is carried out. (author)

Control of Ge1-x-ySixSny layer lattice constant for energy band alignment in Ge1-xSnx/Ge1-x-ySixSny heterostructures

Science.gov (United States)

Fukuda, Masahiro; Watanabe, Kazuhiro; Sakashita, Mitsuo; Kurosawa, Masashi; Nakatsuka, Osamu; Zaima, Shigeaki

2017-10-01

The energy band alignment of Ge1-xSnx/Ge1-x-ySixSny heterostructures was investigated, and control of the valence band offset at the Ge1-xSnx/Ge1-x-ySixSny heterointerface was achieved by controlling the Si and Sn contents in the Ge1-x-ySixSny layer. The valence band offset in the Ge0.902Sn0.098/Ge0.41Si0.50Sn0.09 heterostructure was evaluated to be as high as 330 meV, and its conduction band offset was estimated to be 150 meV by considering the energy bandgap calculated from the theoretical prediction. In addition, the formation of the strain-relaxed Ge1-x-ySixSny layer was examined and the crystalline structure was characterized. The epitaxial growth of a strain-relaxed Ge0.64Si0.21Sn0.15 layer with the degree of strain relaxation of 55% was examined using a virtual Ge substrate. Moreover, enhancement of the strain relaxation was demonstrated by post-deposition annealing, where a degree of strain relaxation of 70% was achieved after annealing at 400 °C. These results indicate the possibility for enhancing the indirect-direct crossover with a strained and high-Sn-content Ge1-xSnx layer on a strain-relaxed Ge1-x-ySixSny layer, realizing preferable carrier confinement by type-I energy band alignment with high conduction and valence band offsets.

Electronic structure study of wide band gap magnetic semiconductor (La0.6Pr0.4)0.65Ca0.35MnO3 nanocrystals in paramagnetic and ferromagnetic phases

Science.gov (United States)

Dwivedi, G. D.; Joshi, Amish G.; Kumar, Shiv; Chou, H.; Yang, K. S.; Jhong, D. J.; Chan, W. L.; Ghosh, A. K.; Chatterjee, Sandip

2016-04-01

X-ray circular magnetic dichroism (XMCD), X-ray photoemission spectroscopy (XPS), and ultraviolet photoemission spectroscopy (UPS) techniques were used to study the electronic structure of nanocrystalline (La0.6Pr0.4)0.65Ca0.35MnO3 near Fermi-level. XMCD results indicate that Mn3+ and Mn4+ spins are aligned parallel to each other at 20 K. The low M-H hysteresis curve measured at 5 K confirms ferromagnetic ordering in the (La0.6Pr0.4)0.65Ca0.35MnO3 system. The low temperature valence band XPS indicates that coupling between Mn3d and O2p is enhanced and the electronic states near Fermi-level have been suppressed below TC. The valence band UPS also confirms the suppression of electronic states near Fermi-level below Curie temperature. UPS near Fermi-edge shows that the electronic states are almost absent below 0.5 eV (at 300 K) and 1 eV (at 115 K). This absence clearly demonstrates the existence of a wide band-gap in the system since, for hole-doped semiconductors, the Fermi-level resides just above the valence band maximum.

Theoretical and experimental studies of the ZnSe/CuInSe2 heterojunction band offset

International Nuclear Information System (INIS)

Nelson, A.J.; Schwerdtfeger, C.R.; Wei, S.; Zunger, A.; Rioux, D.; Patel, R.; Hoechst, H.

1993-01-01

We report first-principles band structure calculations that show that ZnSe/CuInSe 2 has a significant valence band offset (VBO, ΔE v ): 0.70±0.05 eV for the relaxed interface and 0.60±0.05 eV for the coherent interface. These large values demonstrate the failure of the common anion rule. This is traced to a stronger Cu,d-Se,p level repulsion in CuInSe 2 than the Zn,d-Se,p repulsion in ZnSe. The VBO was then studied by synchrotron radiation soft x-ray photoemission spectroscopy. ZnSe overlayers were sequentially grown in steps on n-type CuInSe 2 (112) single crystals at 200 degree C. In situ photoemission measurements were acquired after each growth in order to observe changes in the valence band electronic structure as well as changes in the In 4d and Zn 3d core lines. Results of these measurements reveal that the VBO is ΔE v =0.70±0.15 eV, in good agreement with the first-principles prediction

Theory for the mixed-valence state

International Nuclear Information System (INIS)

Varma, C.M.

1979-01-01

A theory is presented which explains why mixed-valence compounds behave as two component Fermi liquids, and why TmSe orders magnetically while the other known mixed-valence compounds do not. The variation of Tsub(N) and the field Hsub(T) to obtain ferromagnetic alignment with changing Tm 2+ /Tm 3+ ratio is quantitatively explained. For Tm 2+ concentration > = 0.3, TmSe is predicted to order ferromagnetically

Effect of single vacancy on the structural, electronic structure and magnetic properties of monolayer graphyne by first-principles

Energy Technology Data Exchange (ETDEWEB)

Yun, Jiangni, E-mail: niniyun@nwu.edu.cn; Zhang, Yanni; Xu, Manzhang; Wang, Keyun; Zhang, Zhiyong

2016-10-01

The effect of single vacancy on the structural, electronic and magnetic properties of monolayer graphyne is investigated by the first-principles calculations. The calculated results reveal that single vacancy can result in the spin polarization in monolayer graphyne and the spin polarization is sensitive to local geometric structure of the vacancy. In the case of monolayer graphyne with one single vacancy at the sp{sup 2} hybridized C site, the vacancy introduces rather weakly spin-polarized, flat bands in the band gap. Due to the localization nature of the defect-induced bands, the magnetic moment is mainly localized at the vacancy site. As for the monolayer graphyne with one single vacancy at the sp hybridized C site, one defect-induced state which is highly split appears in the band gap. The spin-up band of the defect-induced state is highly dispersive and shows considerable delocalization, suggesting that the magnetic moment is dispersed around the vacancy site. The above magnetization in monolayer graphyne with one single vacancy is possibly explained in terms of the valence-bond theory. - Graphical abstract: Calculated band structure of the monolayer graphyne without (a) and with one single vacancy at Vb site (b) and at Vr site(c), respectively. Blue and red lines represent the spin-up and spin-down bands, respectively. For the sake of clarity, the band structure near the Fermi energy is also presented on the right panel. The Fermi level is set to zero on the energy scale. - Highlights: • A Jahn-Teller distortion occurs in monolayer graphyne with single vacancy. • The spin polarization is sensitive to local geometric structure of the vacancy. • Vacancy lying at sp{sup 2} hybridized C site introduces weakly spin-polarized defect bands. • A strong spin splitting occurs when the vacancy lies at sp hybridized C site. • The magnetization is explained in terms of the valence-bond theory.

Computing magnetic anisotropy constants of single molecule magnets

Indian Academy of Sciences (India)

We present here a theoretical approach to compute the molecular magnetic anisotropy parameters, and for single molecule magnets in any given spin eigenstate of exchange spin Hamiltonian. We first describe a hybrid constant -valence bond (VB) technique of solving spin Hamiltonians employing full spatial ...

f-band narrowing in uranium intermetallics

International Nuclear Information System (INIS)

Dunlap, B.D.; Litterst, F.J.; Malik, S.K.; Kierstead, H.A.; Crabtree, G.W.; Kwok, W.; Lam, D.J.; Mitchell, A.W.

1987-01-01

Although the discovery of heavy fermion behavior in uranium compounds has attracted a great deal of attention, relatively little work has been done which is sufficiently systematic to allow an assessment of the relationship of such behavior to more common phenomena, such as mixed valence, narrow-band effects, etc. In this paper we report bulk property measurements for a number of alloys which form a part of such a systematic study. The approach has been to take relatively simple and well-understood materials and alter their behavior by alloying to produce heavy fermion or Kondo behavior in a controlled way

Band structure engineering and vacancy induced metallicity at the GaAs-AlAs interface

KAUST Repository

Upadhyay Kahaly, M.

2011-09-20

We study the epitaxial GaAs-AlAs interface of wide gap materials by full-potential density functional theory. AlAsthin films on a GaAs substrate and GaAsthin films on an AlAs substrate show different trends for the electronic band gap with increasing film thickness. In both cases, we find an insulating state at the interface and a negligible charge transfer even after relaxation. Differences in the valence and conduction band edges suggest that the energy band discontinuities depend on the growth sequence. Introduction of As vacancies near the interface induces metallicity, which opens great potential for GaAs-AlAs heterostructures in modern electronics.

Iron, nitrogen and silicon doped diamond like carbon (DLC) thin films: A comparative study

Energy Technology Data Exchange (ETDEWEB)

Ray, Sekhar C., E-mail: Raysc@unisa.ac.za [Department of Physics, College of Science, Engineering and Technology, University of South Africa, Private Bag X6, Florida, 1710, Science Campus, Christiaan de Wet and Pioneer Avenue, Florida Park, Johannesburg (South Africa); Pong, W.F. [Department of Physics, Tamkang University, Tamsui 251, New Taipei City, Taiwan (China); Papakonstantinou, P. [Nanotechnology and Integrated Bio-Engineering Centre, University of Ulster, Shore Road, Newtownabbey BT37 0QB (United Kingdom)

2016-07-01

The X-ray absorption near edge structure (XANES), X-ray photoelectron spectroscopy (XPS), valence band photoemission (VB-PES) and Raman spectroscopy results show that the incorporation of nitrogen in pulsed laser deposited diamond like carbon (DLC) thin films, reverts the sp{sup 3} network to sp{sup 2} as evidenced by an increase of the sp{sup 2} cluster and I{sub D}/I{sub G} ratio in C K-edge XANES and Raman spectra respectively which reduces the hardness/Young's modulus into the film network. Si-doped DLC film deposited in a plasma enhanced chemical vapour deposition process reduces the sp{sup 2} cluster and I{sub D}/I{sub G} ratio that causes the decrease of hardness/Young's modulus of the film structure. The Fe-doped DLC films deposited by dip coating technique increase the hardness/Young's modulus with an increase of sp{sup 3}-content in DLC film structure. - Highlights: • Fe, N and Si doped DLC films deposited by dip, PLD and PECVD methods respectively • DLC:Fe thin films have higher hardness/Young's modulus than DLC:N(:Si) thin films. • sp{sup 3} and sp{sup 2} contents are estimated from C K-edge XANES and VB-PES measurements.

High-order harmonic generation from a two-dimensional band structure

Science.gov (United States)

Jin, Jian-Zhao; Xiao, Xiang-Ru; Liang, Hao; Wang, Mu-Xue; Chen, Si-Ge; Gong, Qihuang; Peng, Liang-You

2018-04-01

In the past few years, harmonic generation in solids has attracted tremendous attention. Recently, some experiments of two-dimensional (2D) monolayer or few-layer materials have been carried out. These studies demonstrated that harmonic generation in the 2D case shows a strong dependence on the laser's orientation and ellipticity, which calls for a quantitative theoretical interpretation. In this work, we carry out a systematic study on the harmonic generation from a 2D band structure based on a numerical solution to the time-dependent Schrödinger equation. By comparing with the 1D case, we find that the generation dynamics can have a significant difference due to the existence of many crossing points in the 2D band structure. In particular, the higher conduction bands can be excited step by step via these crossing points and the total contribution of the harmonic is given by the mixing of transitions between different clusters of conduction bands to the valence band. We also present the orientation dependence of the harmonic yield on the laser polarization direction.

Probing Transient Valence Orbital Changes with Picosecond Valence-to-Core X-ray Emission Spectroscopy

DEFF Research Database (Denmark)

March, Anne Marie; Assefa, Tadesse A.; Boemer, Christina

2017-01-01

We probe the dynamics of valence electrons in photoexcited [Fe(terpy)2]2+ in solution to gain deeper insight into the Fe ligand bond changes. We use hard X-ray emission spectroscopy (XES), which combines element specificity and high penetration with sensitivity to orbital structure, making...... valence orbitals to the nascent core-hole. Vtc-XES offers particular insight into the molecular orbitals directly involved in the light-driven dynamics; a change in the metal ligand orbital overlap results in an intensity reduction and a blue energy shift in agreement with our theoretical calculations...... and more subtle features at the highest energies reflect changes in the frontier orbital populations....

The carrier transport mechanism and band offset at the interface of ZnO/n-Si(111) heterojunction

Energy Technology Data Exchange (ETDEWEB)

Li, Yapeng, E-mail: liyp1984@126.com [School of Materials Science and Engineering, Shaanxi University of Technology, Hanzhong 723001 (China); Li, Yingfeng [School of Electrical Engineering, Shaanxi University of Technology, Hanzhong 723001 (China); Wang, Jianyuan [School of Nature and Applied Science, Northwestern Polytechnical University, Xi' an 710072 (China); He, Zhirong; Zhang, Yonghong; Yu, Qi; Hou, Juncai [School of Materials Science and Engineering, Shaanxi University of Technology, Hanzhong 723001 (China)

2017-05-15

Highlights: • The carrier transport deviated from ideal thermionic emission model. • One deep level present at the interface of ZnO/n-Si(111) heterojunction. • The band offsets of ZnO/n-Si(111) heterojunction are a type-II band alignment. - Abstract: The ZnO films were deposited on the surface of n-Si(111) substrate by pulsed laser deposition for fabrication of ZnO/n-Si(111) heterojunction. The carrier transport mechanism, deep level defects and band offsets at the interface of ZnO/n-Si(111) heterojunction were investigated by current- voltage measurement, deep level transient spectroscopy, X-ray photoelectron spectroscopy, respectively. The results showed that the barrier height and ideality factor values varied in the different linear voltage range by using the thermionic emission model, which was due to the deep level participated in carrier transport. Meanwhile, it was found that one deep level appeared at the interface of ZnO/n-Si(111) heterojunction with densities of the deep level about 8.5 × 10{sup 16} cm{sup −3} and activation energies about 224 m eV, which originated from O{sup 2−} vacancies of ZnO films. In addition, the valence band offset of the ZnO/n-Si(111) heterojunction can be calculated to be −2.4 ± 0.15 eV. The conduction band offset is deduced to be −3.5 ± 0.15 eV from the valence band offset value, indicating that the band offsets of ZnO/n-Si(111) heterojunction is a type-II band alignment.

Importance-truncated shell model for multi-shell valence spaces

Energy Technology Data Exchange (ETDEWEB)

Stumpf, Christina; Vobig, Klaus; Roth, Robert [Institut fuer Kernphysik, TU Darmstadt (Germany)

2016-07-01

The valence-space shell model is one of the work horses in nuclear structure theory. In traditional applications, shell-model calculations are carried out using effective interactions constructed in a phenomenological framework for rather small valence spaces, typically spanned by one major shell. We improve on this traditional approach addressing two main aspects. First, we use new effective interactions derived in an ab initio approach and, thus, establish a connection to the underlying nuclear interaction providing access to single- and multi-shell valence spaces. Second, we extend the shell model to larger valence spaces by applying an importance-truncation scheme based on a perturbative importance measure. In this way, we reduce the model space to the relevant basis states for the description of a few target eigenstates and solve the eigenvalue problem in this physics-driven truncated model space. In particular multi-shell valence spaces are not tractable otherwise. We combine the importance-truncated shell model with refined extrapolation schemes to approximately recover the exact result. We present first results obtained in the importance-truncated shell model with the newly derived ab initio effective interactions for multi-shell valence spaces, e.g., the sdpf shell.

Novel chromium doped perovskites A{sub 2}ZnTiO{sub 6} (A = Pr, Gd): Synthesis, crystal structure and photocatalytic activity under simulated solar light irradiation

Energy Technology Data Exchange (ETDEWEB)

Zhu, Hekai [Beijing Key Laboratory of Materials Utilization of Nonmetallic Minerals and Solid Wastes, National Laboratory of Mineral Materials, School of Materials Science and Technology, China University of Geosciences, Beijing 100083 (China); Fang, Minghao, E-mail: fmh@cugb.edu.cn [Beijing Key Laboratory of Materials Utilization of Nonmetallic Minerals and Solid Wastes, National Laboratory of Mineral Materials, School of Materials Science and Technology, China University of Geosciences, Beijing 100083 (China); Huang, Zhaohui, E-mail: huang118@cugb.edu.cn [Beijing Key Laboratory of Materials Utilization of Nonmetallic Minerals and Solid Wastes, National Laboratory of Mineral Materials, School of Materials Science and Technology, China University of Geosciences, Beijing 100083 (China); Liu, Yan’gai [Beijing Key Laboratory of Materials Utilization of Nonmetallic Minerals and Solid Wastes, National Laboratory of Mineral Materials, School of Materials Science and Technology, China University of Geosciences, Beijing 100083 (China); Chen, Kai [National Engineering Research Center for Rare Earth Materials, General Research Institute For Nonferrous Metals, Grirem Advanced Materials Co.,Ltd., Beijing 100088 (China); Guan, Ming; Tang, Chao; Zhang, Lina; Wang, Meng [Beijing Key Laboratory of Materials Utilization of Nonmetallic Minerals and Solid Wastes, National Laboratory of Mineral Materials, School of Materials Science and Technology, China University of Geosciences, Beijing 100083 (China)

2017-01-30

Highlights: • Novel Cr doped A{sub 2}ZnTiO{sub 6} (A = Pr, Gd) photocatalysts were successfully synthesized. • The light absorbance and photocatalytic activity are enhanced through Cr doping. • The photocatalytic reaction mechanism of these photocatalyst was investigated. - Abstract: Double perovskite related oxides A{sub 2}ZnTiO{sub 6} (A = Pr, Gd) have been successfully synthesized by solid state reaction and investigated as photocatalysts for the first time. The two layered titanates mainly demonstrate absorbances under UV irradiation, except for several sharp absorption bands above 400 nm for Pr{sub 2}ZnTiO{sub 6}. Therefore, a series of photocatalysts by doping A{sub 2}ZnTiO{sub 6} (A = Pr, Gd) with Cr have been developed in the hope to improve their absorption in the visible light region. The successful incorporation of Cr was detected by XRD and XPS, and the prepared samples have also been characteriazed by SEM, UV–vis DRS and PL. The characterization results suggested that Cr was present mainly in the form of Cr3+, with only a small amount of Cr6+ species. It served as an efficient dopant for the extension of visible light absorbance and improved photocatalytic activities under solar light irradiation. For both Pr{sub 2}ZnTiO{sub 6} and Gd{sub 2}ZnTiO{sub 6}, the valence band (VB) was composed of hybridized states of the Zn 3d, O 2p and the conduction band (CB) has major contribution from Zn 4s, Ti 3d orbitals. For Cr doped samples, the newly formed spin-polarized valence band in the middle of the band gap that primarily arises from Cr 3d orbitals was responsible for the improved optical and photocatalytic properties.

Universality class of non-Fermi liquid behaviour in mixed valence systems

International Nuclear Information System (INIS)

Zhang Guangming; Su Zhaobin; Lu Yu

1995-11-01

A generalized Anderson single-impurity model with off-site Coulomb interactions is derived from the extended three-band Hubbard model, originally proposed to describe the physics of the copper-oxides. Using the abelian bosonization technique and canonical transformations, an effective Hamiltonian is derived in the strong coupling limit, which is essentially analogous to the Toulouse limit of the ordinary Kondo problem. In this limit, the effective Hamiltonian can be exactly solved, with a mixed valence quantum critical point separating two different Fermi liquid phases, i.e. the Kondo phase and the empty orbital phase. In the mixed valence quantum critical regime, the local moment is only partially quenched and X-ray edge singularities are generated. Around the quantum critical point, a new type of non-Fermi liquid behaviour is predicted with an extra specific heat C imp ∼ T 1/4 and a singular spin-susceptibility χ imp ∼ T -3/4 . At the same time, the effective Hamiltonian under single occupancy is transformed into a resonant-level model, from which the correct Kondo physical properties (specific heat, spin susceptibility, and an enhanced Wilson ratio) are easily rederived. Finally, a brief discussion is given to relate these theoretical results to observations in U Pd x Cu 5-x (x=1, 1.5) alloys, which show single-impurity critical behaviour consistent with our predictions. (author). 30 refs

Universality class of non-Fermi-liquid behavior in mixed-valence systems

Science.gov (United States)

Zhang, Guang-Ming; Su, Zhao-Bin; Yu, Lu

1996-01-01

A generalized Anderson single-impurity model with off-site Coulomb interactions is derived from the extended three-band Hubbard model, originally proposed to describe the physics of the copper oxides. Using the Abelian bosonization technique and canonical transformations, an effective Hamiltonian is derived in the strong-coupling limit, which is essentially analogous to the Toulouse limit of the ordinary Kondo problem. In this limit, the effective Hamiltonian can be exactly solved, with a mixed-valence quantum critical point separating two different Fermi-liquid phases, i.e., the Kondo phase and the empty orbital phase. In the mixed-valence quantum critical regime, the local moment is only partially quenched and x-ray edge singularities are generated. Around the quantum critical point, a type of non-Fermi-liquid behavior is predicted with an extra specific heat Cimp~T1/4 and a singular spin susceptibility χimp~T-3/4. At the same time, the effective Hamiltonian under single occupancy is transformed into a resonant-level model, from which the correct Kondo physical properties (specific heat, spin susceptibility, and an enhanced Wilson ratio) are easily rederived. Finally, a brief discussion is given to relate these theoretical results to observations in UPdxCu5-x (x=1,1.5) alloys, which show single-impurity critical behavior consistent with our predictions.

Band alignment and defects of the diamond zinc oxide heterojunction; Bandstruktur und Defekte der Diamant-Zinkoxid-Heterostruktur

Energy Technology Data Exchange (ETDEWEB)

Geithner, Peter

2008-09-12

Zinc oxide films were grown on diamond single crystals by rf sputtering of zinc oxide. The valence and conduction band offset was determined by photoelectron spectroscopy. A deep defect occurring in the zinc oxide films on diamond was characterized by cathodoluminescence spectroscopy. (orig.)

Valence-Dependent Belief Updating: Computational Validation

Directory of Open Access Journals (Sweden)

Bojana Kuzmanovic

2017-06-01

Full Text Available People tend to update beliefs about their future outcomes in a valence-dependent way: they are likely to incorporate good news and to neglect bad news. However, belief formation is a complex process which depends not only on motivational factors such as the desire for favorable conclusions, but also on multiple cognitive variables such as prior beliefs, knowledge about personal vulnerabilities and resources, and the size of the probabilities and estimation errors. Thus, we applied computational modeling in order to test for valence-induced biases in updating while formally controlling for relevant cognitive factors. We compared biased and unbiased Bayesian models of belief updating, and specified alternative models based on reinforcement learning. The experiment consisted of 80 trials with 80 different adverse future life events. In each trial, participants estimated the base rate of one of these events and estimated their own risk of experiencing the event before and after being confronted with the actual base rate. Belief updates corresponded to the difference between the two self-risk estimates. Valence-dependent updating was assessed by comparing trials with good news (better-than-expected base rates with trials with bad news (worse-than-expected base rates. After receiving bad relative to good news, participants' updates were smaller and deviated more strongly from rational Bayesian predictions, indicating a valence-induced bias. Model comparison revealed that the biased (i.e., optimistic Bayesian model of belief updating better accounted for data than the unbiased (i.e., rational Bayesian model, confirming that the valence of the new information influenced the amount of updating. Moreover, alternative computational modeling based on reinforcement learning demonstrated higher learning rates for good than for bad news, as well as a moderating role of personal knowledge. Finally, in this specific experimental context, the approach based on

Emotion and language: Valence and arousal affect word recognition

Science.gov (United States)

Brysbaert, Marc; Warriner, Amy Beth

2014-01-01

Emotion influences most aspects of cognition and behavior, but emotional factors are conspicuously absent from current models of word recognition. The influence of emotion on word recognition has mostly been reported in prior studies on the automatic vigilance for negative stimuli, but the precise nature of this relationship is unclear. Various models of automatic vigilance have claimed that the effect of valence on response times is categorical, an inverted-U, or interactive with arousal. The present study used a sample of 12,658 words, and included many lexical and semantic control factors, to determine the precise nature of the effects of arousal and valence on word recognition. Converging empirical patterns observed in word-level and trial-level data from lexical decision and naming indicate that valence and arousal exert independent monotonic effects: Negative words are recognized more slowly than positive words, and arousing words are recognized more slowly than calming words. Valence explained about 2% of the variance in word recognition latencies, whereas the effect of arousal was smaller. Valence and arousal do not interact, but both interact with word frequency, such that valence and arousal exert larger effects among low-frequency words than among high-frequency words. These results necessitate a new model of affective word processing whereby the degree of negativity monotonically and independently predicts the speed of responding. This research also demonstrates that incorporating emotional factors, especially valence, improves the performance of models of word recognition. PMID:24490848

Quantum phases, supersolids and quantum phase transitions of interacting bosons in frustrated lattices

International Nuclear Information System (INIS)

Ye, Jinwu; Chen, Yan

2013-01-01

By using the dual vortex method (DVM), we develop systematically a simple and effective scheme to use the vortex degree of freedoms on dual lattices to characterize the symmetry breaking patterns of the boson insulating states in the direct lattices. Then we apply our scheme to study quantum phases and phase transitions in an extended boson Hubbard model slightly away from 1/3 (2/3) filling on frustrated lattices such as triangular and Kagome lattice. In a triangular lattice at 1/3, we find a X-CDW, a stripe CDW phase which was found previously by a density operator formalism (DOF). Most importantly, we also find a new CDW-VB phase which has both local CDW and local VB orders, in sharp contrast to a bubble CDW phase found previously by the DOF. In the Kagome lattice at 1/3, we find a VBS phase and a 6-fold CDW phase. Most importantly, we also identify a CDW-VB phase which has both local CDW and local VB orders which was found in previous QMC simulations. We also study several other phases which are not found by the DVM. By analyzing carefully the saddle point structures of the dual gauge fields in the translational symmetry breaking sides and pushing the effective actions slightly away from the commensurate filling f=1/3(2/3), we classified all the possible types of supersolids and analyze their stability conditions. In a triangular lattice, there are X-CDW supersolid, stripe CDW supersolid, but absence of any valence bond supersolid (VB-SS). There are also a new kind of supersolid: CDW-VB supersolid. In a Kagome lattice, there are 6-fold CDW supersolid, stripe CDW supersolid, but absence of any valence bond supersolid (VB-SS). There are also a new kind of supersolid: CDW-VB supersolid. We show that independent of the types of the SS, the quantum phase transitions from solids to supersolids driven by a chemical potential are in the same universality class as that from a Mott insulator to a superfluid, therefore have exact exponents z=2, ν=1/2, η=0 (with

Electronic structure of uranium overlayers on magnesium and aluminium

Science.gov (United States)

Gouder, T.

1997-06-01

We studied U overlayers on polycrystalline Mg and Al by X-ray and ultra-violet photoelectron spectroscopies (XPS and UPS, respectively), and compared the mode of growth and the evolution of the electronic structure as a function of coverage. The goal of this work was to detect localization, or at least correlation effects, in U overlayers and U substrate near surface alloys, which were expected to occur because of the reduced U 5f bandwidth in these systems. On Mg, U deposits as a pure overlayer without any interdiffusion, while on Al spontaneous interdiffusion takes place. The U 4f spectra of {U}/{Mg} show only weak correlation satellites. Nevertheless, the asymmetrical shape of the U 4f peak indicates 5f band narrowing. On Al, strong correlation satellites are observed in addition to plasmon loss features. It seems that U-substrate interactions promote correlation effects, while the reduced coordination in overlayers plays a less important role. UPS valence-band (VB) spectra of the two systems look remarkably similar. They do not show any correlation satellites. With decreasing overlayer thickness the 5f peak narrows, which is attributed to 5f band narrowing at the surface.

Band formation in xenon-argon alloys studied by photoelectron spectroscopy

International Nuclear Information System (INIS)

Nuernberger, R.; Himpsel, F.J.; Schwentner, N.; Koch, E.E.

1977-01-01

Photoelectron energy distribution curves for Xenon-Argon alloys for concentrations ranging from 0-100% have been measured by excitation with synchrotron radiation at hupsilon = 13.8 eV, 16.5 eV and 18.0 eV. With increasing Xe concentration the gradual formation of Xe valence bands starting from the atomic Xe 5p 1 / 2 and Xe 5p 3 / 2 states is observed. Similarly with Ar the 3p states are broadened with increasing Ar concentration. Rather high concentrations of Xe or Ar are necessary in order to reach the fully developed Xe or Ar bands respectively. The results are discussed in terms of a concentration dependent tightbinding bandstructure. (orig.) [de

Optical properties of chalcopyrite-type intermediate transition metal band materials from first principles

International Nuclear Information System (INIS)

Aguilera, I.; Palacios, P.; Wahnon, P.

2008-01-01

The optical properties of a novel potential high-efficiency photovoltaic material have been studied. This material is based on a chalcopyrite-type semiconductor (CuGaS 2 ) with some Ga atom substituted by Ti and is characterized by the formation of an isolated transition-metal band between the valence band and the conduction band. We present a study in which ab-initio density functional theory calculations within the generalized gradient approximation are carried out to determine the optical reflectivity and absorption coefficient of the materials of interest. Calculations for the host semiconductor are in good agreement with experimental results within the limitations of the approach. We find, as desired, that because of the intermediate band, the new Ti-substituted material would be able to absorb photons of energy lower than the band-gap of the host chalcopyrite. We also analyze the partial contributions to the main peaks of its spectrum

Valenced cues and contexts have different effects on event-based prospective memory.

Science.gov (United States)

Graf, Peter; Yu, Martin

2015-01-01

This study examined the separate influence and joint influences on event-based prospective memory task performance due to the valence of cues and the valence of contexts. We manipulated the valence of cues and contexts with pictures from the International Affective Picture System. The participants, undergraduate students, showed higher performance when neutral compared to valenced pictures were used for cueing prospective memory. In addition, neutral pictures were more effective as cues when they occurred in a valenced context than in the context of neutral pictures, but the effectiveness of valenced cues did not vary across contexts that differed in valence. The finding of an interaction between cue and context valence indicates that their respective influence on event-based prospective memory task performance cannot be understood in isolation from each other. Our findings are not consistent with by the prevailing view which holds that the scope of attention is broadened and narrowed, respectively, by positively and negatively valenced stimuli. Instead, our findings are more supportive of the recent proposal that the scope of attention is determined by the motivational intensity associated with valenced stimuli. Consistent with this proposal, we speculate that the motivational intensity associated with different retrieval cues determines the scope of attention, that contexts with different valence values determine participants' task engagement, and that prospective memory task performance is determined jointly by attention scope and task engagement.

Valenced cues and contexts have different effects on event-based prospective memory.

Directory of Open Access Journals (Sweden)

Peter Graf

Full Text Available This study examined the separate influence and joint influences on event-based prospective memory task performance due to the valence of cues and the valence of contexts. We manipulated the valence of cues and contexts with pictures from the International Affective Picture System. The participants, undergraduate students, showed higher performance when neutral compared to valenced pictures were used for cueing prospective memory. In addition, neutral pictures were more effective as cues when they occurred in a valenced context than in the context of neutral pictures, but the effectiveness of valenced cues did not vary across contexts that differed in valence. The finding of an interaction between cue and context valence indicates that their respective influence on event-based prospective memory task performance cannot be understood in isolation from each other. Our findings are not consistent with by the prevailing view which holds that the scope of attention is broadened and narrowed, respectively, by positively and negatively valenced stimuli. Instead, our findings are more supportive of the recent proposal that the scope of attention is determined by the motivational intensity associated with valenced stimuli. Consistent with this proposal, we speculate that the motivational intensity associated with different retrieval cues determines the scope of attention, that contexts with different valence values determine participants' task engagement, and that prospective memory task performance is determined jointly by attention scope and task engagement.

Design of medium band gap Ag-Bi-Nb-O and Ag-Bi-Ta-O semiconductors for driving direct water splitting with visible light.

Science.gov (United States)

Wang, Limin; Cao, Bingfei; Kang, Wei; Hybertsen, Mark; Maeda, Kazuhiko; Domen, Kazunari; Khalifah, Peter G

2013-08-19

Two new metal oxide semiconductors belonging to the Ag-Bi-M-O (M = Nb, Ta) chemical systems have been synthesized as candidate compounds for driving overall water splitting with visible light on the basis of cosubstitution of Ag and Bi on the A-site position of known Ca2M2O7 pyrochlores. The low-valence band edge energies of typical oxide semiconductors prevents direct water splitting in compounds with band gaps below 3.0 eV, a limitation which these compounds are designed to overcome through the incorporation of low-lying Ag 4d(10) and Bi 6s(2) states into compounds of nominal composition "AgBiM2O7". It was found that the "AgBiTa2O7" pyrochlores are in fact a solid solution with an approximate range of Ag(x)Bi(5/6)Ta2O(6.25+x/2) with 0.5 semiconductors with the onset of strong direct absorption at 2.72 and 2.96 eV, respectively. Electronic structure calculations for an ordered AgBiNb2O7 structure show that the band gap reduction and the elevation of the valence band primarily result from hybridized Ag d(10)-O 2p orbitals that lie at higher energy than the normal O 2p states in typical pyrochlore oxides. While the minimum energy gap is direct in the band structure, the lowest energy dipole allowed optical transitions start about 0.2 eV higher in energy than the minimum energy transition and involve different bands. This suggests that the minimum electronic band gap in these materials is slightly smaller than the onset energy for strong absorption in the optical measurements. The elevated valence band energies of the niobate and tantalate compounds are experimentally confirmed by the ability of these compounds to reduce 2 H(+) to H2 gas when illuminated after functionalization with a Pt cocatalyst.

Defect induced structural inhomogeneity, ultraviolet light emission and near-band-edge photoluminescence broadening in degenerate In2O3 nanowires

Science.gov (United States)

Mukherjee, Souvik; Sarkar, Ketaki; Wiederrecht, Gary P.; Schaller, Richard D.; Gosztola, David J.; Stroscio, Michael A.; Dutta, Mitra

2018-04-01

We demonstrate here defect induced changes on the morphology and surface properties of indium oxide (In2O3) nanowires and further study their effects on the near-band-edge (NBE) emission, thereby showing the significant influence of surface states on In2O3 nanostructure based device characteristics for potential optoelectronic applications. In2O3 nanowires with cubic crystal structure (c-In2O3) were synthesized via carbothermal reduction technique using a gold-catalyst-assisted vapor-liquid-solid method. Onset of strong optical absorption could be observed at energies greater than 3.5 eV consistent with highly n-type characteristics due to unintentional doping from oxygen vacancy ({V}{{O}}) defects as confirmed using Raman spectroscopy. A combination of high resolution transmission electron microscopy, x-ray photoelectron spectroscopy and valence band analysis on the nanowire morphology and stoichiometry reveals presence of high-density of {V}{{O}} defects on the surface of the nanowires. As a result, chemisorbed oxygen species can be observed leading to upward band bending at the surface which corresponds to a smaller valence band offset of 2.15 eV. Temperature dependent photoluminescence (PL) spectroscopy was used to study the nature of the defect states and the influence of the surface states on the electronic band structure and NBE emission has been discussed. Our data reveals significant broadening of the NBE PL peak consistent with impurity band broadening leading to band-tailing effect from heavy doping.

Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles.

Science.gov (United States)

Opalka, Daniel; Pham, Tuan Anh; Sprik, Michiel; Galli, Giulia

2015-07-30

Electronic energy levels in phenol and phenolate solutions have been computed using density functional theory and many-body perturbation theory. The valence and conduction bands of the solvent and the ionization energies of the solutes have been aligned with respect to the vacuum level based on the concept of a computational standard hydrogen electrode. We have found significant quantitative differences between the generalized-gradient approximation, calculations with the HSE hybrid functional, and many-body perturbation theory in the G0W0 approximation. For phenol, two ionization energies below the photoionization threshold of bulk water have been assigned in the spectrum of Kohn-Sham eigenvalues of the solution. Deprotonation to phenolate was found to lift a third occupied energy level above the valence band maximum of the solvent which is characterized by an electronic lone pair at the hydroxyl group. The second and third ionization energies of phenolate were found to be very similar and explain the intensity pattern observed in recent experiments using liquid-microjet photoemission spectroscopy.

Virtual Distance and Soundstage, and their Impacts on Experienced Emotional Valence

DEFF Research Database (Denmark)

Christensen, Justin

2015-01-01

stimuli should cause stronger valenced responses in the nearfield than at a distance. Thus, music experienced as being negatively valenced at a distance should be more negatively valenced in nearfield, and music that is experienced as having a positive valence at a distance should be more positively......Research from animal ethology and affective neuroscience suggest that a listener’s perceived distance from a signal source can alter their experienced emotional valence of the music. Furthermore, appraisal theories of emotion suggest that emotionally valenced responses will diverge according...... to the type of emotion presented. For these exploratory investigations, subjects listen to selected musical excerpts on speakers in combination with a tactile transducer attached to their chair. The listening sessions are recorded on EEG supported by subject feedback responses. My hypothesis is that musical...

Intersite interactions and susceptibility in mixed valence systems

International Nuclear Information System (INIS)

Xiaoqian Wang; Gao Lin; Bingjian Ni; Fusui Liu.

1985-10-01

This paper considers the effect of intersite processes on the susceptibility in mixed valence system. The method of thermodynamical perturbation used in this paper can also be generalized to study other properties of mixed valence system. The general formula of partition function of two-site interactions for the mixed valence system is given. The numerical calculations show that the intersite interaction is large enough to explain the minimum of susceptibility discovered in experiments. The different types of our theoretical curves predict that the susceptibility should exhibit a rich variety of behaviour at low temperature for various materials. (author)

Space-Valence Priming with Subliminal and Supraliminal Words

Directory of Open Access Journals (Sweden)

Ulrich eAnsorge

2013-02-01

Full Text Available To date it is unclear whether (1 awareness-independent non-evaluative semantic processes influence affective semantics and whether (2 awareness-independent affective semantics influence non-evaluative semantic processing. In the current study, we investigated these questions with the help of subliminal (masked primes and visible targets in a space-valence across-category congruence effect. In line with (1, we found that subliminal space prime words influenced valence classification of supraliminal target words (Experiment 1: Classifications were faster with a congruent prime (e.g., the prime ‘up’ before the target ‘happy’ than with an incongruent prime (e.g., the prime ‘up’ before the target ‘sad’. In contrast to (2, no influence of subliminal valence primes on the classification of supraliminal space targets into up- and down-words was found (Experiment 2. Control conditions showed that standard masked response-priming effects were found with both subliminal prime types, and that an across-category congruence effect was also found with supraliminal valence primes and spatial target words. The final Experiment 3 confirmed that the across-category congruence effect indeed reflected priming of target categorization of a relevant meaning category. Together, the data jointly confirmed prediction (1 that awareness-independent non-evaluative semantic priming influences valence judgments.

Impurity band Mott insulators: a new route to high Tc superconductivity

Directory of Open Access Journals (Sweden)

Ganapathy Baskaran

2008-01-01

Full Text Available Last century witnessed the birth of semiconductor electronics and nanotechnology. The physics behind these revolutionary developments is certain quantum mechanical behaviour of 'impurity state electrons' in crystalline 'band insulators', such as Si, Ge, GaAs and GaN, arising from intentionally added (doped impurities. The present article proposes that certain collective quantum behaviour of these impurity state electrons, arising from Coulomb repulsions, could lead to superconductivity in a parent band insulator, in a way not suspected before. Impurity band resonating valence bond theory of superconductivity in boron doped diamond, recently proposed by us, suggests possibility of superconductivity emerging from impurity band Mott insulators. We use certain key ideas and insights from the field of high-temperature superconductivity in cuprates and organics. Our suggestion also offers new possibilities in the field of semiconductor electronics and nanotechnology. The current level of sophistication in solid state technology and combinatorial materials science is very well capable of realizing our proposal and discover new superconductors.

Valence, arousal and cognitive control: A voluntary task switching study

Directory of Open Access Journals (Sweden)

Jelle eDemanet

2011-11-01

Full Text Available The present study focused on the interplay between arousal, valence and cognitive control. To this end, we investigated how arousal and valence associated with affective stimuli influenced cognitive flexibility when switching between tasks voluntarily. Three hypotheses were tested. First, a valence hypothesis that states that the positive valence of affective stimuli will facilitate both global and task-switching performance because of increased cognitive flexibility. Second, an arousal hypothesis that states that arousal, and not valence, will specifically impair task-switching performance by strengthening the previously executed task-set. Third, an attention hypothesis that states that both cognitive and emotional control ask for limited attentional resources, and predicts that arousal will impair both global and task-switching performance. The results showed that arousal affected task-switching but not global performance, possibly by phasic modulations of the noradrenergic system that reinforces the previously executed task. In addition, positive valence only affected global performance but not task-switching performance, possibly by phasic modulations of dopamine that stimulates the general ability to perform in a multitasking environment.

Visible-Light-Active Titania Photocatalysts: The Case of N-Doped TiO2s—Properties and Some Fundamental Issues

Directory of Open Access Journals (Sweden)

Alexei V. Emeline

2008-01-01

Full Text Available This article briefly reviews some factors that have impacted heterogeneous photocatalysis with next generation TiO2 photocatalysts, along with some issues of current debate in the fundamental understanding of the science that underpins the field. Preparative methods and some characteristics features of N-doped TiO2 are presented and described briefly. At variance are experimental results and interpretations of X-ray photoelectron spectra (XPS with regard to assignments of N 1s binding energies in N-doped TiO2 systems. Relative to pristine nominally clean TiO2 with absorption edges at 3.2 eV (anatase and 3.0 eV (rutile, N-doped TiO2s display red-shifted absorption edges into the visible spectral region. Several workers have surmised that the (intrinsic band gap of TiO2 is narrowed by coupling dopant energy states with valence band (VB states, an inference based on DFT computations. With similar DFT computations, others concluded that red-shifted absorption edges originate from the presence of localized intragap dopant states above the upper level of the VB band. Recent analyses of absorption spectral features in the visible region for a large number of doped TiO2 specimens, however, have suggested a common origin owing to the strong similarities of the absorption features, and this regardless of the preparative methods and the nature of the dopants. The next generation of (doped TiO2 photocatalysts should enhance overall process photoefficiencies (in some cases, since doped TiO2s absorb a greater quantity of solar radiation. The fundamental science that underpins heterogeneous photocatalysis with the next generation of photocatalysts is a rich playing field ripe for further exploration.

The use of bulk states to accelerate the band edge state calculation of a semiconductor quantum dot

International Nuclear Information System (INIS)

Voemel, Christof; Tomov, Stanimire Z.; Wang, Lin-Wang; Marques, Osni A.; Dongarra, Jack J.

2007-01-01

We present a new technique to accelerate the convergence of the folded spectrum method in empirical pseudopotential band edge state calculations for colloidal quantum dots. We use bulk band states of the materials constituent of the quantum dot to construct initial vectors and a preconditioner. We apply these to accelerate the convergence of the folded spectrum method for the interior states at the top of the valence and the bottom of the conduction band. For large CdSe quantum dots, the number of iteration steps until convergence decreases by about a factor of 4 compared to previous calculations

Effect of valence on the electromigration in silver

International Nuclear Information System (INIS)

Nguyen Van Doan

1970-01-01

It is shown that the apparent effective valence Z B ** of a solute deduced from experiments differs from the true effective valence Z B * defined in the atomic models by a corrective term due to the 'vacancy flow effect'. The experimental results suggest that this corrective term is very important and that it is negative for transition elements; this hypothesis is confirmed for the case of iron in a copper matrix. For the elements to the right of silver in the periodic table, where the correction can be neglected, the effective valence of the solute varies linearly with z (z + 1), z being the difference between the valency of the solute and the solvent; in contrast, the further the solute is from the solvent in the periodic table the more nearly the electronic structure of the ion at the saddle point resembles that of the ion at the equilibrium position. (author) [fr

Band alignment of HfO{sub 2}/AlN heterojunction investigated by X-ray photoelectron spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Ye, Gang [School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Wang, Hong, E-mail: ewanghong@ntu.edu.sg [School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); CNRS-International-NTU-THALES Research Alliances/UMI 3288, 50 Nanyang Drive, Singapore 637553 (Singapore); Ji, Rong [Data Storage Institute, Agency for Science Technology and Research (A-STAR), Singapore 117608 (Singapore)

2016-04-18

The band alignment between AlN and Atomic-Layer-Deposited (ALD) HfO{sub 2} was determined by X-ray photoelectron spectroscopy (XPS). The shift of Al 2p core-levels to lower binding energies with the decrease of take-off angles θ indicated upward band bending occurred at the AlN surface. Based on the angle-resolved XPS measurements combined with numerical calculations, valence band discontinuity ΔE{sub V} of 0.4 ± 0.2 eV at HfO{sub 2}/AlN interface was determined by taking AlN surface band bending into account. By taking the band gap of HfO{sub 2} and AlN as 5.8 eV and 6.2 eV, respectively, a type-II band line-up was found between HfO{sub 2} and AlN.

The effect of density-of-state tails on band-to-band tunneling: Theory and application to tunnel field effect transistors

Science.gov (United States)

Sant, S.; Schenk, A.

2017-10-01

It is demonstrated how band tail states in the semiconductor influence the performance of a Tunnel Field Effect Transistor (TFET). As a consequence of the smoothened density of states (DOS) around the band edges, the energetic overlap of conduction and valence band states occurs gradually at the onset of band-to-band tunneling (BTBT), thus degrading the sub-threshold swing (SS) of the TFET. The effect of the band tail states on the current-voltage characteristics is modelled quantum-mechanically based on the idea of zero-phonon trap-assisted tunneling between band and tail states. The latter are assumed to arise from a 3-dimensional pseudo-delta potential proposed by Vinogradov [1]. This model potential allows the derivation of analytical expressions for the generation rate covering the whole range from very strong to very weak localization of the tail states. Comparison with direct BTBT in the one-band effective mass approximation reveals the essential features of tail-to-band tunneling. Furthermore, an analytical solution for the problem of tunneling from continuum states of the disturbed DOS to states in the opposite band is found, and the differences to direct BTBT are worked out. Based on the analytical expressions, a semi-classical model is implemented in a commercial device simulator which involves numerical integration along the tunnel paths. The impact of the tail states on the device performance is analyzed for a nanowire Gate-All-Around TFET. The simulations show that tail states notably impact the transfer characteristics of a TFET. It is found that exponentially decaying band tails result in a stronger degradation of the SS than tail states with a Gaussian decay of their density. The developed model allows more realistic simulations of TFETs including their non-idealities.

First-principle approach based bandgap engineering for cubic boron nitride doped with group IIA elements

Science.gov (United States)

Li, Yubo; Wang, Pengtao; Hua, Fei; Zhan, Shijie; Wang, Xiaozhi; Luo, Jikui; Yang, Hangsheng

2018-03-01

Electronic properties of cubic boron nitride (c-BN) doped with group IIA elements were systematically investigated using the first principle calculation based on density functional theory. The electronic bandgap of c-BN was found to be narrowed when the impurity atom substituted either the B (IIA→B) or the N (IIA→N) atom. For IIA→B, a shallow accept level degenerated into valence band (VB); while for IIA→N, a shallow donor level degenerated conduction band (CB). In the cases of IIBe→N and IIMg→N, deep donor levels were also induced. Moreover, a zigzag bandgap narrowing pattern was found, which is in consistent with the variation pattern of dopants' radius of electron occupied outer s-orbital. From the view of formation energy, the substitution of B atom under N-rich conditions and the substitution of N atom under B-rich conditions were energetically favored. Our simulation results suggested that Mg and Ca are good candidates for p-type dopants, and Ca is the best candidate for n-type dopant.

The acoustic correlates of valence depend on emotion family.

Science.gov (United States)

Belyk, Michel; Brown, Steven

2014-07-01

The voice expresses a wide range of emotions through modulations of acoustic parameters such as frequency and amplitude. Although the acoustics of individual emotions are well understood, attempts to describe the acoustic correlates of broad emotional categories such as valence have yielded mixed results. In the present study, we analyzed the acoustics of emotional valence for different families of emotion. We divided emotional vocalizations into "motivational," "moral," and "aesthetic" families as defined by the OCC (Ortony, Clore, and Collins) model of emotion. Subjects viewed emotional scenarios and were cued to vocalize congruent exclamations in response to them, for example, "Yay!" and "Damn!". Positive valence was weakly associated with high-pitched and loud vocalizations. However, valence interacted with emotion family for both pitch and amplitude. A general acoustic code for valence does not hold across families of emotion, whereas family-specific codes provide a more accurate description of vocal emotions. These findings are consolidated into a set of "rules of expression" relating vocal dimensions to emotion dimensions. Copyright © 2014 The Voice Foundation. Published by Mosby, Inc. All rights reserved.

Dimensionality and its effects upon the valence electronic structure of ordered metallic systems

International Nuclear Information System (INIS)

Tobin, J.G.

1983-07-01

The system c(10x2)Ag/Cu(001) was investigated with Angle-Resolved Photoemission (ARP), Low Energy Electron Diffraction (LEED) and Auger Electron Spectroscopy (AES). LEED and AES provided the calibration of a quartz microbalance used to measure the amount of silver evaporated onto the copper single crystal and also established the monolayer geometrical structure at one monolayer exposure. An off-normal ARP bandmapping study performed with polarized HeI and NeI radiation demonstrated the electronically two-dimensional nature of the silver d-bands at coverages of near one monolayer. The states at the surface Brillouin Zone center were assigned upon the basis of their polarization dependences and a structural model of hexagonal symmetry. A normal emission ARP experiment was performed at the Stanford Synchrotron Radiation Laboratory (SSRL) over the photon energy range of 6 to 32 eV. Data from it documented the evolution of the valence electronic structure of the silver overlayer from a two-dimensional hexagonal valence to a three-dimensional behavior converging towards that of bulk Ag(111). A structural study was attempted using the ARP technique of Normal Emission Photoelectron Diffraction over the photon energy range of 3.4 to 3.7 keV at SSRL, the results of which are inconclusive

Prediction of valence and arousal from music features

NARCIS (Netherlands)

Den Brinker, A.C.; Van Dinther, C.H.B.A.; Skowronek, J.

2011-01-01

Mood is an important attribute of music and knowledge on mood can beused as a basic ingredient in music recommender and retrieval systems. Moods are assumed to be dominantly determined by two dimensions:valence and arousal. An experiment was conducted to attain data forsong-based ratings of valence

Terahertz optical-Hall effect for multiple valley band materials: n-type silicon

International Nuclear Information System (INIS)

Kuehne, P.; Hofmann, T.; Herzinger, C.M.; Schubert, M.

2011-01-01

The optical-Hall effect comprises generalized ellipsometry at long wavelengths on samples with free-charge carriers placed within external magnetic fields. Measurement of the anisotropic magneto-optic response allows for the determination of the free-charge carrier properties including spatial anisotropy. In this work we employ the optical-Hall effect at terahertz frequencies for analysis of free-charge carrier properties in multiple valley band materials, for which the optical free-charge carrier contributions originate from multiple Brillouin-zone conduction or valence band minima or maxima, respectively. We investigate exemplarily the room temperature optical-Hall effect in low phosphorous-doped n-type silicon where free electrons are located in six equivalent conduction-band minima near the X-point. We simultaneously determine their free-charge carrier concentration, mobility, and longitudinal and transverse effective mass parameters.

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

Engineering and biological characterization of VB6-845, an anti-EpCAM immunotoxin containing a T-cell epitope-depleted variant of the plant toxin bouganin.

Science.gov (United States)

Cizeau, Jeannick; Grenkow, Danielle M; Brown, Jennifer G; Entwistle, Joycelyn; MacDonald, Glen C

2009-01-01

The clinical development of immunotoxins in the treatment of solid tumors has been impeded in part, by the induction of an immune response directed primarily against the toxin moiety. Bouganin, a type I ribosome inactivating protein isolated from the leaf of Bougainvillea spectabilis Willd, was mutated to remove the T-cell epitopes while preserving the biological activity of the wild-type molecule. The T-cell epitope-depleted variant of bouganin (de-bouganin) was genetically linked to an anti-epithelial cell adhesion molecule (EpCAM) Fab moiety via a peptidic linker containing a furin proteolytic site to create the fusion construct VB6-845. To determine the optimal construct design for VB6-845, several dicistronic units where de-bouganin was genetically linked to either the N-terminal or C-terminal of either the heavy or light chain were engineered. Only the C-terminal variants expressed the full-length molecule. An in vitro assessment of the biological activity of VB6-845 showed that it bound and selectively killed EpCAM-positive cell lines with a greater potency than many commonly used chemotherapeutic agents. In vivo efficacy was demonstrated using an EpCAM-positive human tumor xenograft model in SCID mice with the majority of the mice treated being tumor free at the end of the study.

Valence photoelectron spectrum of KBr: Effects of electron correlation

International Nuclear Information System (INIS)

Calo, A.; Huttula, M.; Patanen, M.; Aksela, H.; Aksela, S.

2008-01-01

The valence photoelectron spectrum has been measured for molecular KBr. Experimental energies of the main and satellite structures have been compared with the results of ab initio calculations based on molecular orbital theory including configuration and multiconfiguration interaction approaches. Comparison between the experimental KBr spectrum and previously reported Kr valence photoelectron spectrum has also been performed in order to find out if electron correlation is of the same importance in the valence ionized state of KBr as in the corresponding state of Kr

Valence QCD: Connecting QCD to the quark model

International Nuclear Information System (INIS)

Liu, K.F.; Dong, S.J.; Draper, T.; Sloan, J.; Leinweber, D.; Woloshyn, R.M.

1999-01-01

A valence QCD theory is developed to study the valence quark properties of hadrons. To keep only the valence degrees of freedom, the pair creation through the Z graphs is deleted in the connected insertions, whereas the sea quarks are eliminated in the disconnected insertions. This is achieved with a new 'valence QCD' Lagrangian where the action in the time direction is modified so that the particle and antiparticle decouple. It is shown in this valence version of QCD that the ratios of isovector to isoscalar matrix elements (e.g., F A /D A and F S /D S ratios) in the nucleon reproduce the SU(6) quark model predictions in a lattice QCD calculation. We also consider how the hadron masses are affected on the lattice and discover new insights into the origin of dynamical mass generation. It is found that, within statistical errors, the nucleon and the Δ become degenerate for the quark masses we have studied (ranging from 1 to 4 times the strange mass). The π and ρ become nearly degenerate in this range. It is shown that valence QCD has the C, P, T symmetries. The lattice version is reflection positive. It also has the vector and axial symmetries. The latter leads to a modified partially conserved axial Ward identity. As a result, the theory has a U(2N F ) symmetry in the particle-antiparticle space. Through lattice simulation, it appears that this is dynamically broken down to U q (N F )xU bar q (N F ). Furthermore, the lattice simulation reveals spin degeneracy in the hadron masses and various matrix elements. This leads to an approximate U q (2N F )xU bar q (2N F ) symmetry which is the basis for the valence quark model. In addition, we find that the masses of N, Δ,ρ,π,a 1 , and a 0 all drop precipitously compared to their counterparts in the quenched QCD calculation. This is interpreted as due to the disappearance of the 'constituent' quark mass which is dynamically generated through tadpole diagrams. The origin of the hyperfine splitting in the baryon is

Processing negative valence of word pairs that include a positive word.

Science.gov (United States)

Itkes, Oksana; Mashal, Nira

2016-09-01

Previous research has suggested that cognitive performance is interrupted by negative relative to neutral or positive stimuli. We examined whether negative valence affects performance at the word or phrase level. Participants performed a semantic decision task on word pairs that included either a negative or a positive target word. In Experiment 1, the valence of the target word was congruent with the overall valence conveyed by the word pair (e.g., fat kid). As expected, response times were slower in the negative condition relative to the positive condition. Experiment 2 included target words that were incongruent with the overall valence of the word pair (e.g., fat salary). Response times were longer for word pairs whose overall valence was negative relative to positive, even though these word pairs included a positive word. Our findings support the Cognitive Primacy Hypothesis, according to which emotional valence is extracted after conceptual processing is complete.

Fluorescence properties of valence-controlled Eu{sup 2+} and Mn{sup 2+} ions in aluminosilicate glasses

Energy Technology Data Exchange (ETDEWEB)

Van Tuyen, Ho [Duy Tan University, 3 Quang Trung, Hai Chau, Da Nang (Viet Nam); Nonaka, Takamasa; Yamanaka, Ken-ichi [Toyota Central R& D Labs., Inc., Nagakute, Aichi (Japan); Chau, Pham Minh; Quy Hai, Nguyen Thi; Quang, Vu Xuan [Duy Tan University, 3 Quang Trung, Hai Chau, Da Nang (Viet Nam); Nogami, Masayuki, E-mail: mnogami@mtj.biglobe.ne.jp [Toyota Physical and Chemical Research Institute, Nagakute, Aichi (Japan); Ton Duc Thang University, Ho Chi Minh City (Viet Nam); Duy Tan University, 3 Quang Trung, Hai Chau, Da Nang (Viet Nam)

2017-04-15

Controlling of valence states of metal ions doped in glasses has attracted considerable interest due to the possibility of looking toward optical applications. In this study, new Na{sub 2}O-Al{sub 2}O{sub 3}-SiO{sub 2} glasses were developed to dope Eu{sup 2+} and Mn{sup 2+} with well controlled valence states by heating in H{sub 2} gas atmosphere, and the changes in the valence state of doped-ions and their fluorescence properties were investigated using visible and infrared optical absorption spectroscopies, X-ray absorption fine structure spectroscopy, and fluorescence spectroscopy. Among Eu{sup 3+}, Mn{sup 3+} and Mn{sup 2+} ions incorporated in the as-prepared glasses, the Eu{sup 3+} and Mn{sup 3+} ions were reduced to Eu{sup 2+} and Mn{sup 2+} ions, respectively, by heating in H{sub 2} gas and OH bonds were concurrently formed. The fluorescence spectra of glasses heated in H{sub 2} exhibited broad emission bands at 450 and 630 nm wavelength, assigned to the Eu{sup 2+} and Mn{sup 2+}, respectively, ions, in which the fluorescence intensity at 450 nm was observed to decrease with increasing Mn{sup 2+} ion content. The increased fluorescence intensities were analyzed as the energy transfer from Eu{sup 2+} to Mn{sup 2+} ions and the energy transfer efficiency was estimated with a concentration of Eu{sup 2+}and Mn{sup 2+} ions.

X-ray photoelectron spectroscopy investigations of band offsets in Ga0.02Zn0.98O/ZnO heterojunction for UV photodetectors

Science.gov (United States)

Singh, Karmvir; Rawal, Ishpal; Punia, Rajesh; Dhar, Rakesh

2017-10-01

Here, we report the valence and conduction band offset measurements in pure ZnO and the Ga0.02Zn0.98O/ZnO heterojunction by X-Ray photoelectron spectroscopy studies for UV photodetector applications. For detailed investigations on the band offsets and UV photodetection behavior of Ga0.02Zn0.98O/ZnO heterostructures, thin films of pristine ZnO, Ga-doped ZnO (Ga0.02Zn0.98O), and heterostructures of Ga-doped ZnO with ZnO (Ga0.02Zn0.98O/ZnO) were deposited using a pulsed laser deposition technique. The deposited thin films were characterized by X-ray diffraction, atomic force microscopy, and UV-Vis spectroscopy. X-ray photoelectron spectroscopy studies were carried out on all the thin films for the investigation of valence and conduction band offsets. The valence band was found to be shifted by 0.28 eV, while the conduction band has a shifting of -0.272 eV in the Ga0.02Zn0.98O/ZnO heterojunction as compared to pristine ZnO thin films. All the three samples were analyzed for photoconduction behavior under UVA light of the intensity of 3.3 mW/cm2, and it was observed that the photoresponse of pristine ZnO (19.75%) was found to increase with 2 wt. % doping of Ga (22.62%) and heterostructured thin films (29.10%). The mechanism of UV photodetection in the deposited samples has been discussed in detail, and the interaction of chemisorbed oxygen on the ZnO surface with holes generated by UV light exposure has been the observed mechanism for the change in electrical conductivity responsible for UV photoresponse on the present deposited ZnO films.

Reducing the negative valence of stressful memories through emotionally valenced, modality-specific tasks

NARCIS (Netherlands)

Tadmor, Avia; McNally, Richard J; Engelhard, Iris M

2016-01-01

BACKGROUND AND OBJECTIVES: People who perform a cognitively demanding secondary task while recalling a distressing memory often experience the memory as less emotional, vivid, or accurate during subsequent recollections. In this experiment, we tested whether the emotional valence (positive versus

Valence, magnetism and conduction in the intermediate valence compounds: the case SmB6

International Nuclear Information System (INIS)

Derr, J.

2006-09-01

In some rare earth based compounds, the 4f level is situated so close to the Fermi level that the valence of the compound can become intermediate between two integer values. The so called 'intermediate valence' compound of Samarium hexaboride (SmB 6 ) is one typical example of the exciting physics which can result from this quantum equilibrium between two valence configurations. The first configuration (Sm 2+ ) corresponds to an insulating and non magnetic state whereas the second one (Sm 3+ ) would theoretically give a magnetic and metallic ground state. This dissertation deals with the influence of pressure on this equilibrium. Specific heat measurements under pressure evidenced a new long range magnetic ordering for pressures higher than p c ∼ 10 GPa. On another hand, transport measurements measured for the first time in good conditions of hydrostatics found a reliable and reproducible critical pressure for the insulator to metal transition equal to p c . The phase diagram of SmB 6 is now well known and the observation for the first time of a magnetic anomaly in the high pressure resistivity curves certifies that the onset of the magnetic phase really coincide with the closure of the gap. This change at the critical pressure p c is discussed in a general frame taking into account the Kondo lattice temperature as a key parameter for the renormalization of the wavefunction from one integer configuration to the other whereas the valence itself is still intermediate. This general idea seems to be valid also for other systems studied in this dissertation like SmS or TmSe and could even be valid for more general cases (Ytterbium, Cerium). In the same time, resistivity measurements under uniaxial stress were undertaken. The result is a strong anisotropy effect observed on the pressure dependence of the residual resistivity in the compound SmB 6 . The comparison with the transport under hydrostatic conditions enables us to consider a new idea for the nature of the gap

Explaining the effect of event valence on unrealistic optimism.

Science.gov (United States)

Gold, Ron S; Brown, Mark G

2009-05-01

People typically exhibit 'unrealistic optimism' (UO): they believe they have a lower chance of experiencing negative events and a higher chance of experiencing positive events than does the average person. UO has been found to be greater for negative than positive events. This 'valence effect' has been explained in terms of motivational processes. An alternative explanation is provided by the 'numerosity model', which views the valence effect simply as a by-product of a tendency for likelihood estimates pertaining to the average member of a group to increase with the size of the group. Predictions made by the numerosity model were tested in two studies. In each, UO for a single event was assessed. In Study 1 (n = 115 students), valence was manipulated by framing the event either negatively or positively, and participants estimated their own likelihood and that of the average student at their university. In Study 2 (n = 139 students), valence was again manipulated and participants again estimated their own likelihood; additionally, group size was manipulated by having participants estimate the likelihood of the average student in a small, medium-sized, or large group. In each study, the valence effect was found, but was due to an effect on estimates of own likelihood, not the average person's likelihood. In Study 2, valence did not interact with group size. The findings contradict the numerosity model, but are in accord with the motivational explanation. Implications for health education are discussed.

Single-crystal growth of Group IVB and VB carbides by the floating-zone method

International Nuclear Information System (INIS)

Finch, C.B.; Chang, Y.K.; Abraham, M.M.

1989-02-01

The floating-zone method for the growth of Group IVB and VB carbides is described and reviewed. We have systematically investigated the technique and confirmed the growth of large single crystals of TiC/sub 0.95/, ZrC/sub 0.93/, ZrC/sub 0.98/, VC/sub 0.80/, NbC/sub 0.95/, TaC/sub 0.89/. Optimal growth conditions were in the 0.5-2.0 cm/h range under 8-12 atm helium. Good crystal growth results were achieved with hot-pressed starting rods of 90-95% density, using a ''double pancake'' induction coil and a 200-kHz/100- kW rf power supply. 36 refs., 5 figs., 3 tabs

Valence bond model potential energy surface for H4

International Nuclear Information System (INIS)

Silver, D.M.; Brown, N.J.

1980-01-01

Potential energy surfaces for the H 4 system are derived using the valence bond procedure. An ab initio evaluation of the valence bond energy expression is described and some of its numerical properties are given. Next, four semiempirical evaluations of the valence bond energy are defined and parametrized to yield reasonable agreement with various ab initio calculations of H 4 energies. Characteristics of these four H 4 surfaces are described by means of tabulated energy minima and equipotential contour maps for selected geometrical arrangements of the four nuclei

Effect of the valence electron concentration on the bulk modulus and chemical bonding in Ta2AC and Zr2AC (A=Al, Si, and P)

International Nuclear Information System (INIS)

Schneider, Jochen M.; Music, Denis; Sun Zhimei

2005-01-01

We have studied the effect of the valence electron concentration, on the bulk modulus and the chemical bonding in Ta 2 AC and Zr 2 AC (A=Al, Si, and P) by means of ab initio calculations. Our equilibrium volume and the hexagonal ratio (c/a) agree well (within 2.7% and 1.2%, respectively) with previously published experimental data for Ta 2 AlC. The bulk moduli of both Ta 2 AC and Zr 2 AC increase as Al is substituted with Si and P by 13.1% and 20.1%, respectively. This can be understood since the substitution is associated with an increased valence electron concentration, resulting in band filling and an extensive increase in cohesion

8-band and 14-band kp modeling of electronic band structure and material gain in Ga(In)AsBi quantum wells grown on GaAs and InP substrates

Energy Technology Data Exchange (ETDEWEB)

Gladysiewicz, M.; Wartak, M. S. [Faculty of Fundamental Problems of Technology, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370 Wroclaw (Poland); Department of Physics and Computer Science, Wilfrid Laurier University, Waterloo, Ontario N2L 3C5 (Canada); Kudrawiec, R. [Faculty of Fundamental Problems of Technology, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370 Wroclaw (Poland)

2015-08-07

The electronic band structure and material gain have been calculated for GaAsBi/GaAs quantum wells (QWs) with various bismuth concentrations (Bi ≤ 15%) within the 8-band and 14-band kp models. The 14-band kp model was obtained by extending the standard 8-band kp Hamiltonian by the valence band anticrossing (VBAC) Hamiltonian, which is widely used to describe Bi-related changes in the electronic band structure of dilute bismides. It has been shown that in the range of low carrier concentrations n < 5 × 10{sup 18 }cm{sup −3}, material gain spectra calculated within 8- and 14-band kp Hamiltonians are similar. It means that the 8-band kp model can be used to calculate material gain in dilute bismides QWs. Therefore, it can be applied to analyze QWs containing new dilute bismides for which the VBAC parameters are unknown. Thus, the energy gap and electron effective mass for Bi-containing materials are used instead of VBAC parameters. The electronic band structure and material gain have been calculated for 8 nm wide GaInAsBi QWs on GaAs and InP substrates with various compositions. In these QWs, Bi concentration was varied from 0% to 5% and indium concentration was tuned in order to keep the same compressive strain (ε = 2%) in QW region. For GaInAsBi/GaAs QW with 5% Bi, gain peak was determined to be at about 1.5 μm. It means that it can be possible to achieve emission at telecommunication windows (i.e., 1.3 μm and 1.55 μm) for GaAs-based lasers containing GaInAsBi/GaAs QWs. For GaInAsBi/Ga{sub 0.47}In{sub 0.53}As/InP QWs with 5% Bi, gain peak is predicted to be at about 4.0 μm, i.e., at the wavelengths that are not available in current InP-based lasers.

Band gap of corundumlike α -Ga2O3 determined by absorption and ellipsometry

Science.gov (United States)

Segura, A.; Artús, L.; Cuscó, R.; Goldhahn, R.; Feneberg, M.

2017-07-01

The electronic structure near the band gap of the corundumlike α phase of Ga2O3 has been investigated by means of optical absorption and spectroscopic ellipsometry measurements in the ultraviolet (UV) range (400-190 nm). The absorption coefficient in the UV region and the imaginary part of the dielectric function exhibit two prominent absorption thresholds with wide but well-defined structures at 5.6 and 6.3 eV which have been ascribed to allowed direct transitions from crystal-field split valence bands to the conduction band. Excitonic effects with large Gaussian broadening are taken into account through the Elliott-Toyozawa model, which yields an exciton binding energy of 110 meV and direct band gaps of 5.61 and 6.44 eV. The large broadening of the absorption onset is related to the slightly indirect character of the material.

Correlation between electronic structure and energy band in Eu-doped CuInTe2 semiconductor compound with chalcopyrite structure

Institute of Scientific and Technical Information of China (English)

Tai Wang; Yong-Quan Guo; Shuai Li

2017-01-01

The Eu-doped Cu(In,Eu)Te2 semiconductors with chalcopyrite structures are promising materials for their applications in the absorption layer for thin-film solar cells due to their wider band-gaps and better optical properties than those of CulnTe2.In this paper,the Eu-doped CulnTe2 (Culn1-xEuxTe2,x =0,0.1,0.2,0.3) are studied systemically based on the empirical electron theory (EET).The studies cover crystal structures,bonding regularities,cohesive energies,energy levels,and valence electron structures.The theoretical values fit the experimental results very well.The physical mechanism of a broadened band-gap induced by Eu doping into CuInTe2 is the transitions between different hybridization energy levels induced by electron hopping between s and d orbitals and the transformations from the lattice electrons to valence electrons for Cu and In ions.The research results reveal that the photovoltaic effect induces the increase of lattice electrons of In and causes the electric resistivity to decrease.The Eu doping into CuInTe2 mainly influences the transition between different hybridization energy levels for Cu atoms,which shows that the 3d electron numbers of Cu atoms change before and after Eu doping.In single phase CuIn1-xEuxTe2,the number of valence electrons changes regularly with increasing Eu content,and the calculated band gap Eg also increases,which implies that the optical properties of Eu-doped CuIn1-xEuxTe2 are improved.

In-medium pion valence distributions in a light-front model

Energy Technology Data Exchange (ETDEWEB)

Melo, J.P.B.C. de, E-mail: joao.mello@cruzeirodosul.edu.br [Laboratório de Física Teórica e Computacional – LFTC, Universidade Cruzeiro do Sul, 01506-000 São Paulo (Brazil); Tsushima, K. [Laboratório de Física Teórica e Computacional – LFTC, Universidade Cruzeiro do Sul, 01506-000 São Paulo (Brazil); Ahmed, I. [Laboratório de Física Teórica e Computacional – LFTC, Universidade Cruzeiro do Sul, 01506-000 São Paulo (Brazil); National Center for Physics, Quaidi-i-Azam University Campus, Islamabad 45320 (Pakistan)

2017-03-10

Pion valence distributions in nuclear medium and vacuum are studied in a light-front constituent quark model. The in-medium input for studying the pion properties is calculated by the quark-meson coupling model. We find that the in-medium pion valence distribution, as well as the in-medium pion valence wave function, are substantially modified at normal nuclear matter density, due to the reduction in the pion decay constant.

Impact of band structure and transition matrix elements on polarization properties of the photoluminescence of semipolar and nonpolar InGaN quantum wells

Energy Technology Data Exchange (ETDEWEB)

Schade, L.; Schwarz, U.T. [Department of Microsystems Engineering, University of Freiburg, Georges-Koehler-Allee 103, 79108 Freiburg (Germany); Fraunhofer Institute for Applied Solid State Physics (IAF), Tullastrasse 72, 79108 Freiburg (Germany); Wernicke, T. [Institute of Solid State Physics, Technical University, Hardenbergstrasse 36, 10623 Berlin (Germany); Weyers, M. [Ferdinand-Braun-Institut fuer Hoechstfrequenztechnik, Gustav-Kirchhoff-Strasse 4, 12489 Berlin (Germany); Kneissl, M. [Institute of Solid State Physics, Technical University, Hardenbergstrasse 36, 10623 Berlin (Germany); Ferdinand-Braun-Institut fuer Hoechstfrequenztechnik, Gustav-Kirchhoff-Strasse 4, 12489 Berlin (Germany)

2011-03-15

Partial or full linear polarization is characteristic for the spontaneous emission of light from semipolar and nonpolar InGaN quantum wells. This property is an implication of the crystalline anisotropy as a basic property of the wurtzite structure. The influence of this anisotropy on the band structure and the transition matrix elements was calculated by a k.p-method for arbitrary quantum well orientations with respect to the c-axis; results are shown here in detail. Optical polarization is a direct consequence of a broken symmetry, mainly affecting the transition matrix elements from the conduction to the valence bands. Furthermore, the strain of the InGaN quantum well strongly depends on the crystal orientation of the substrate, resulting in a valence band mixing. The composition of the eigenfunctions has emerged to be most important for the polarization dependence of strained semipolar and nonpolar InGaN QW. The matrix elements, in combination with the thermal occupation of the bands, determine the polarization of the spontaneously emitted light. Our photoluminescence measurements of nonpolar QW match well with this model. However, in contrast to calculations with standard band parameters, the two topmost subbands show a larger separation in the emitted energy. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Developmental Reversals in False Memory: Effects of Emotional Valence and Arousal

Science.gov (United States)

Brainerd, C. J.; Holliday, R. E.; Reyna, V. F.; Yang, Y.; Toglia, M. P.

2010-01-01

Do the emotional valence and arousal of events distort children's memories? Do valence and arousal modulate counterintuitive age increases in false memory? We investigated those questions in children, adolescents, and adults using the Cornell/Cortland Emotion Lists, a word list pool that induces false memories and in which valence and arousal can…

Direct imaging of band profile in single layer MoS2 on graphite: quasiparticle energy gap, metallic edge states, and edge band bending.

Science.gov (United States)

Zhang, Chendong; Johnson, Amber; Hsu, Chang-Lung; Li, Lain-Jong; Shih, Chih-Kang

2014-05-14

Using scanning tunneling microscopy and spectroscopy, we probe the electronic structures of single layer MoS2 on graphite. The apparent quasiparticle energy gap of single layer MoS2 is measured to be 2.15 ± 0.06 eV at 77 K, albeit a higher second conduction band threshold at 0.2 eV above the apparent conduction band minimum is also observed. Combining it with photoluminescence studies, we deduce an exciton binding energy of 0.22 ± 0.1 eV (or 0.42 eV if the second threshold is use), a value that is lower than current theoretical predictions. Consistent with theoretical predictions, we directly observe metallic edge states of single layer MoS2. In the bulk region of MoS2, the Fermi level is located at 1.8 eV above the valence band maximum, possibly due to the formation of a graphite/MoS2 heterojunction. At the edge, however, we observe an upward band bending of 0.6 eV within a short depletion length of about 5 nm, analogous to the phenomena of Fermi level pinning of a 3D semiconductor by metallic surface states.

Two-color infrared detector

Science.gov (United States)

Klem, John F; Kim, Jin K

2014-05-13

A two-color detector includes a first absorber layer. The first absorber layer exhibits a first valence band energy characterized by a first valence band energy function. A barrier layer adjoins the first absorber layer at a first interface. The barrier layer exhibits a second valence band energy characterized by a second valence band energy function. The barrier layer also adjoins a second absorber layer at a second interface. The second absorber layer exhibits a third valence band energy characterized by a third valence band energy function. The first and second valence band energy functions are substantially functionally or physically continuous at the first interface and the second and third valence band energy functions are substantially functionally or physically continuous at the second interface.

Bond-Valence Constraints on Liquid Water Structure

International Nuclear Information System (INIS)

Bickmore, Barry R.; Rosso, Kevin M.; Brown, I. David; Kerisit, Sebastien N.

2009-01-01

The recent controversy about the structure of liquid water pits a new model involving water molecules in relatively stable rings-and-chains structures against the standard model that posits water molecules in distorted tetrahedral coordination. Molecular dynamics (MD) simulations 'both classical and ab initio' almost uniformly support the standard model, but since none of them can yet reproduce all the anomalous properties of water, they leave room for doubt. We argue that it is possible to evaluate these simulations by testing them against their adherence to the bond-valence model, a well known, and quantitatively accurate, empirical summary of the behavior of atoms in the bonded networks of inorganic solids. Here we use the results of ab initio molecular dynamics simulations of ice, water, and several solvated aqueous species to show that the valence sum rule (the first axiom of the bond-valence model,) is followed in both solid and liquid bond networks. We then test MD simulations of water, employing several popular potential models, against this criterion and the experimental O-O radial distribution function. It appears that most of those tested cannot satisfy both criteria well, except TIP4P and TIP5P. If the valence sum rule really can be applied to simulated liquid structures, then it follows that the bonding behaviors of atoms in liquids are in some ways identical to those in solids. We support this interpretation by showing that the simulations produce O-H-O geometries completely consistent with the range of geometries available in solids, and the distributions of instantaneous valence sums reaching the atoms in both the ice and liquid water simulations are essentially identical. Taken together, this is powerful evidence in favor of the standard distorted tetrahedral model of liquid water structure

Synchrotron Studies of Narrow Band and Low-Dimensional Materials. Final Report for July 1, 1990 --- December 31, 2002

International Nuclear Information System (INIS)

Allen, J. W.

2003-01-01

This report summarizes a 12-year program of various kinds of synchrotron spectroscopies directed at the electronic structures of narrow band and low-dimensional materials that display correlated electron behaviors such as metal-insulator transitions, mixed valence, superconductivity, Kondo moment quenching, heavy Fermions, and non-Fermi liquid properties

Pressure-induced valence change and moderate heavy fermion state in Eu-compounds

Science.gov (United States)

Honda, Fuminori; Okauchi, Keigo; Sato, Yoshiki; Nakamura, Ai; Akamine, Hiromu; Ashitomi, Yosuke; Hedo, Masato; Nakama, Takao; Takeuchi, Tetsuya; Valenta, Jaroslav; Prchal, Jiri; Sechovský, Vladimir; Aoki, Dai; Ōnuki, Yoshichika

2018-05-01

A pressure-induced valence transition has attracted much attention in Eu-compounds. Among them, EuRh2Si2, EuNi2Ge2, and EuCo2Ge2 reveal the valence transition around 1, 2, and 3 GPa, respectively. We have succeeded in growing single crystals of EuT2X2 (T: transition metal, X: Si, Ge) and studied electronic properties under pressure. EuRh2Si2 indicates a first-order valence transition between 1 and 2 GPa, with a large and prominent hysteresis in the electrical resistivity. At higher pressures, the first-order valence transition changes to a cross-over regime with an intermediate valence state. Tuning of the valence state with pressure is reflected in a drastic change of the temperature dependence of the electrical resistivity in EuRh2Si2 single crystals. Effect of pressure on the valence states on EuRh2Si2, EuIr2Si2, EuNi2Ge2, and EuCo2Ge2, as well as an isostructural related compound EuGa4, are reviewed.

High temperature and low pressure chemical vapor deposition of silicon nitride on AlGaN: Band offsets and passivation studies

Energy Technology Data Exchange (ETDEWEB)

Reddy, Pramod; Washiyama, Shun; Kaess, Felix; Hernandez-Balderrama, Luis H.; Haidet, Brian B.; Alden, Dorian; Franke, Alexander; Sarkar, Biplab; Kohn, Erhard; Collazo, Ramon; Sitar, Zlatko [Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695-7919 (United States); Hayden Breckenridge, M. [Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695-7919 (United States); REU, Physics Department at Wofford College, Spartanburg, South Carolina 29303 (United States)

2016-04-14

In this work, we employed X-ray photoelectron spectroscopy to determine the band offsets and interface Fermi level at the heterojunction formed by stoichiometric silicon nitride deposited on Al{sub x}Ga{sub 1-x}N (of varying Al composition “x”) via low pressure chemical vapor deposition. Silicon nitride is found to form a type II staggered band alignment with AlGaN for all Al compositions (0 ≤ x ≤ 1) and present an electron barrier into AlGaN even at higher Al compositions, where E{sub g}(AlGaN) > E{sub g}(Si{sub 3}N{sub 4}). Further, no band bending is observed in AlGaN for x ≤ 0.6 and a reduced band bending (by ∼1 eV in comparison to that at free surface) is observed for x > 0.6. The Fermi level in silicon nitride is found to be at 3 eV with respect to its valence band, which is likely due to silicon (≡Si{sup 0/−1}) dangling bonds. The presence of band bending for x > 0.6 is seen as a likely consequence of Fermi level alignment at Si{sub 3}N{sub 4}/AlGaN hetero-interface and not due to interface states. Photoelectron spectroscopy results are corroborated by current-voltage-temperature and capacitance-voltage measurements. A shift in the interface Fermi level (before band bending at equilibrium) from the conduction band in Si{sub 3}N{sub 4}/n-GaN to the valence band in Si{sub 3}N{sub 4}/p-GaN is observed, which strongly indicates a reduction in mid-gap interface states. Hence, stoichiometric silicon nitride is found to be a feasible passivation and dielectric insulation material for AlGaN at any composition.

Plutonium valence state distributions

International Nuclear Information System (INIS)

Silver, G.L.

1974-01-01

A calculational method for ascertaining equilibrium valence state distributions of plutonium in acid solutions as a function of the plutonium oxidation number and the solution acidity is illustrated with an example. The method may be more practical for manual use than methods based upon polynomial equations. (T.G.)

CzEngVallex: a Bilingual Czech-English Valency Lexicon

Directory of Open Access Journals (Sweden)

Urešová Zdeňka

2016-04-01

Full Text Available This paper introduces a new bilingual Czech-English verbal valency lexicon (called CzEng-Vallex representing a relatively large empirical database. It includes 20,835 aligned valency frame pairs (i.e., verb senses which are translations of each other and their aligned arguments. This new lexicon uses data from the Prague Czech-English Dependency Treebank and also takes advantage of the existing valency lexicons for both languages: the PDT-Vallex for Czech and the EngVallex for English. The CzEngVallex is available for browsing as well as for download in the LINDAT/CLARIN repository.

The quasiparticle band structure of zincblende and rocksalt ZnO.

Science.gov (United States)

Dixit, H; Saniz, R; Lamoen, D; Partoens, B

2010-03-31

We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the p-d hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong p-d hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn(20+) pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ∼ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong p-d hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV.

THE VALENCE OF CORPUSCULAR PROTEINS.

Science.gov (United States)

Gorin, M H; Mover, L S

1942-07-20

BY THE USE OF TWO EXTREME MODELS: a hydrated sphere and an unhydrated rod the valence (net charge) of corpuscular proteins can be successfully calculated from electric mobility data by the Debye-Hückel theory (modified to include the effect of the ions in the ion atmosphere) in conjunction with the electrophoretic theory of Henry. As pointed out by Abramson, this permits a comparison with values for the valence from titration data. Electrometric titration measurements of serum albumin B (Kekwick) have been determined at several ionic strengths. These results, together with the available data in the literature for serum albumin B, egg albumin, and beta-lactoglobulin have been used to compare values for the valence calculated from measurements of titration, electrophoresis, and membrane potentials. The results indicate that the usual interpretation of titration curves is open to serious question. By extrapolation of the titration data to zero ionic strength and protein concentration, there results an "intrinsic" net charge curve describing the binding of H(+) (OH(-)) ion alone. This curve agrees closely, in each case, with values of the valence calculated from mobility data (which in turn are in close accord with those estimated from membrane potential measurements). The experimental titration curves in the presence of appreciable quantities of ions and protein deviate widely from the ideal curve. It is suggested that, under these conditions, binding of undissociated acid (base) leads to erroneous values for the net charge. This binding would not affect the electrophoretic mobility. Values of the net charge obtained by the two extreme models from electrophoretic data are in agreement within 15 to 20 per cent. The agreement between the cylindrical model and the titration data is somewhat better in each case than with the sphere; i.e., this comparison enables a choice to be made between asymmetry and hydration in the interpretation of results from sedimentation and

Valence fluctuations between two magnetic configurations

International Nuclear Information System (INIS)

Mazzaferro, J.O.

1982-01-01

The subject of this work is the study of a microscopic model which describes TmSe through its most important feature, i.e.: the valence fluctuations between two magnetic configurations. Chapter I is a general review of the most important physical properties of rare-earth systems with intermediate valence (I.V.) and a general description of experimental results and theoretical models on Tm compounds. In Chapter II the Hamiltonian model is discussed and the loss of rotational invariance is also analyzed. Chapter III is devoted to the study of non-stoichiometric Tsub(x)Se compounds. It is shown that these compounds can be considered as a mixture of TmSe (I.V. system) and Tm 3+ 0.87Se. Chapter IV is devoted to the calculation of spin-and charge susceptibilities. The results obtained permit to explain the essential features of the neutron scattering spectrum in TmSe. In Chapter V, an exactly solvable periodic Hamiltonian is presented. From the experimental results, some fundamental features are deduced to describe TmSe as an intermediate valence system whose two accessible ionic configurations are magnetic (degenerated fundamental state). (M.E.L) [es

Lying about the valence of affective pictures: an fMRI study.

Directory of Open Access Journals (Sweden)

Tatia M C Lee

Full Text Available The neural correlates of lying about affective information were studied using a functional magnetic resonance imaging (fMRI methodology. Specifically, 13 healthy right-handed Chinese men were instructed to lie about the valence, positive or negative, of pictures selected from the International Affective Picture System (IAPS while their brain activity was scanned by a 3T Philip Achieva scanner. The key finding is that the neural activity associated with deception is valence-related. Comparing to telling the truth, deception about the valence of the affectively positive pictures was associated with activity in the inferior frontal, cingulate, inferior parietal, precuneus, and middle temporal regions. Lying about the valence of the affectively negative pictures, on the other hand, was associated with activity in the orbital and medial frontal regions. While a clear valence-related effect on deception was observed, common neural regions were also recruited for the process of deception about the valence of the affective pictures. These regions included the lateral prefrontal and inferior parietal regions. Activity in these regions has been widely reported in fMRI studies on deception using affectively-neutral stimuli. The findings of this study reveal the effect of valence on the neural activity associated with deception. Furthermore, the data also help to illustrate the complexity of the neural mechanisms underlying deception.

5th International Conference on Valence Fluctuations

CERN Document Server

Malik, S

1987-01-01

During the Koln meeting (August 28-31, 1984), Irdia was chosen as the venue for the next International Conference on Valence Fluctuations. lhis was in recognition ard appreciation of the work done, both experimental ard theoretical, by the Irdian scientists in this area during the last decade. We decided to hold this Conference in the month of January, 1987 at Bangalore. lhe subject of Valence Fluctuations has kept itself alive ard active as it has provided many shocks ard suprises particularly among the Ce- ard U-based intermetallies. lhe richness of many interesting physical phenomena occurring in mixed valent materials, the flexibility of modifying their physical properties (by alloying, for example) ard the possibility of synthesizing a wide variety of new such materials seem to be the key factors in this regard. Barely six months before this Conference, an International Conference on Anomalous Rare Earths and Actinides (ICAREA) had been held at Grenoble (July, 1986) which also focussed on mixed valence a...

Evidence of ion intercalation mediated band structure modification and opto-ionic coupling in lithium niobite

Science.gov (United States)

Shank, Joshua C.; Tellekamp, M. Brooks; Doolittle, W. Alan

2015-01-01

The theoretically suggested band structure of the novel p-type semiconductor lithium niobite (LiNbO2), the direct coupling of photons to ion motion, and optically induced band structure modifications are investigated by temperature dependent photoluminescence. LiNbO2 has previously been used as a memristor material but is shown here to be useful as a sensor owing to the electrical, optical, and chemical ease of lithium removal and insertion. Despite the high concentration of vacancies present in lithium niobite due to the intentional removal of lithium atoms, strong photoluminescence spectra are observed even at room temperature that experimentally confirm the suggested band structure implying transitions from a flat conduction band to a degenerate valence band. Removal of small amounts of lithium significantly modifies the photoluminescence spectra including additional larger than stoichiometric-band gap features. Sufficient removal of lithium results in the elimination of the photoluminescence response supporting the predicted transition from a direct to indirect band gap semiconductor. In addition, non-thermal coupling between the incident laser and lithium ions is observed and results in modulation of the electrical impedance.

Evidence of ion intercalation mediated band structure modification and opto-ionic coupling in lithium niobite

International Nuclear Information System (INIS)

Shank, Joshua C.; Tellekamp, M. Brooks; Doolittle, W. Alan

2015-01-01

The theoretically suggested band structure of the novel p-type semiconductor lithium niobite (LiNbO 2 ), the direct coupling of photons to ion motion, and optically induced band structure modifications are investigated by temperature dependent photoluminescence. LiNbO 2 has previously been used as a memristor material but is shown here to be useful as a sensor owing to the electrical, optical, and chemical ease of lithium removal and insertion. Despite the high concentration of vacancies present in lithium niobite due to the intentional removal of lithium atoms, strong photoluminescence spectra are observed even at room temperature that experimentally confirm the suggested band structure implying transitions from a flat conduction band to a degenerate valence band. Removal of small amounts of lithium significantly modifies the photoluminescence spectra including additional larger than stoichiometric-band gap features. Sufficient removal of lithium results in the elimination of the photoluminescence response supporting the predicted transition from a direct to indirect band gap semiconductor. In addition, non-thermal coupling between the incident laser and lithium ions is observed and results in modulation of the electrical impedance

Valence electronic properties of porphyrin derivatives.

Science.gov (United States)

Stenuit, G; Castellarin-Cudia, C; Plekan, O; Feyer, V; Prince, K C; Goldoni, A; Umari, P

2010-09-28

We present a combined experimental and theoretical investigation of the valence electronic structure of porphyrin-derived molecules. The valence photoemission spectra of the free-base tetraphenylporphyrin and of the octaethylporphyrin molecule were measured using synchrotron radiation and compared with theoretical spectra calculated using the GW method and the density-functional method within the generalized gradient approximation. Only the GW results could reproduce the experimental data. We found that the contribution to the orbital energies due to electronic correlations has the same linear behavior in both molecules, with larger deviations in the vicinity of the HOMO level. This shows the importance of adequate treatment of electronic correlations in these organic systems.

Band alignment of TiO2/FTO interface determined by X-ray photoelectron spectroscopy: Effect of annealing

Directory of Open Access Journals (Sweden)

Haibo Fan

2016-01-01

Full Text Available The energy band alignment between pulsed-laser-deposited TiO2 and FTO was firstly characterized using high-resolution X-ray photoelectron spectroscopy. A valence band offset (VBO of 0.61 eV and a conduction band offset (CBO of 0.29 eV were obtained across the TiO2/FTO heterointerface. With annealing process, the VBO and CBO across the heterointerface were found to be -0.16 eV and 1.06 eV, respectively, with the alignment transforming from type-I to type-II. The difference in the band alignment is believed to be dominated by the core level down-shift of the FTO substrate, which is a result of the oxidation of Sn. Current-voltage test has verified that the band alignment has a significant effect on the current transport of the heterojunction.

Defect induced structural inhomogeneity, ultraviolet light emission and near-band-edge photoluminescence broadening in degenerate In ₂ O ₃ nanowires

Energy Technology Data Exchange (ETDEWEB)

Mukherjee, Souvik; Sarkar, Ketaki; Wiederrecht, Gary P.; Schaller, Richard D.; Gosztola, David J.; Stroscio, Michael A.; Dutta, Mitra

2018-03-01

We demonstrate here defect induced changes on the morphology and surface properties of indium oxide (In2O3) nanowires and further study their effects on the near-band-edge (NBE) emission, thereby showing the significant influence of surface states on In2O3 nanostructure based device characteristics for potential optoelectronic applications. In2O3 nanowires with cubic crystal structure (c-In2O3) were synthesized via carbothermal reduction technique using a gold-catalyst-assisted vapor–liquid–solid method. Onset of strong optical absorption could be observed at energies greater than 3.5 eV consistent with highly n-type characteristics due to unintentional doping from oxygen vacancy (VO) defects as confirmed using Raman spectroscopy. A combination of high resolution transmission electron microscopy, x-ray photoelectron spectroscopy and valence band analysis on the nanowire morphology and stoichiometry reveals presence of high-density of VO defects on the surface of the nanowires. As a result, chemisorbed oxygen species can be observed leading to upward band bending at the surface which corresponds to a smaller valence band offset of 2.15 eV. Temperature dependent photoluminescence (PL) spectroscopy was used to study the nature of the defect states and the influence of the surface states on the electronic band structure and NBE emission has been discussed. Our data reveals significant broadening of the NBE PL peak consistent with impurity band broadening leading to band-tailing effect from heavy doping.

Valence-to-core-detected X-ray absorption spectroscopy

DEFF Research Database (Denmark)

Hall, Eleanor R.; Pollock, Christopher J.; Bendix, Jesper

2014-01-01

X-ray absorption spectroscopy (XAS) can provide detailed insight into the electronic and geometric structures of transition-metal active sites in metalloproteins and chemical catalysts. However, standard XAS spectra inherently represent an average contribution from the entire coordination...... environment with limited ligand selectivity. To address this limitation, we have investigated the enhancement of XAS features using valence-to-core (VtC)-detected XAS, whereby XAS spectra are measured by monitoring fluorescence from valence-to-core X-ray emission (VtC XES) events. VtC emission corresponds...... to transitions from filled ligand orbitals to the metal 1s core hole, with distinct energetic shifts for ligands of differing ionization potentials. VtC-detected XAS data were obtained from multiple valence emission features for a series of well-characterized Mn model compounds; taken together, these data...

Field-induced valence transition in rare-earth system

International Nuclear Information System (INIS)

Chattopadhaya, A.; Ghatak, S.K.

2000-01-01

The magnetic field-induced valence transition in rare-earth compound has been examined based on a pseudospin S=1 Ising model proposed earlier for valence transition. The model includes finite mixing between two pertinent ionic configurations (magnetic and non-magnetic) separated by an energy gap and with intersite interaction between rare-earth ions. Using the mean field approximation the magnetic behaviour and the critical field (H c ) for transition are obtained as a function of energy gap and temperature. The phase boundary defined in terms of reduced field H c /H co and reduced temperature T/T v (T v being valence transition temperature in absence of field) is nearly independent of energy gap. These results are in qualitative agreement with experimental observation in Yb- and Eu-compounds

Work Valence as a Predictor of Academic Achievement in the Family Context

Science.gov (United States)

Porfeli, Erik; Ferrari, Lea; Nota, Laura

2013-01-01

This study asserts a theoretical model of academic and work socialization within the family setting. The presumed associations between parents' work valences, children's work valences and valence perceptions, and children's academic interest and achievement are tested. The results suggest that children's perceptions of parents mediate the…

Band alignment of atomic layer deposited SiO2 and HfSiO4 with (\\bar{2}01) β-Ga2O3

Science.gov (United States)

Carey, Patrick H., IV; Ren, Fan; Hays, David C.; Gila, Brent P.; Pearton, Stephen J.; Jang, Soohwan; Kuramata, Akito

2017-07-01

The valence band offset at both SiO2/β-Ga2O3 and HfSiO4/β-Ga2O3 heterointerfaces was measured using X-ray photoelectron spectroscopy. Both dielectrics were deposited by atomic layer deposition (ALD) onto single-crystal β-Ga2O3. The bandgaps of the materials were determined by reflection electron energy loss spectroscopy as 4.6 eV for Ga2O3, 8.7 eV for Al2O3 and 7.0 eV for HfSiO4. The valence band offset was determined to be 1.23 ± 0.20 eV (straddling gap, type I alignment) for ALD SiO2 on β-Ga2O3 and 0.02 ± 0.003 eV (also type I alignment) for HfSiO4. The respective conduction band offsets were 2.87 ± 0.70 eV for ALD SiO2 and 2.38 ± 0.50 eV for HfSiO4, respectively.

Actinides, the narrowwest bands

International Nuclear Information System (INIS)

Smith, J.L.; Riseborough, P.S.

1984-01-01

A table of elements is shown that demonstrates the crossover from superconductivity to magnetism as well as regions of mixed valence. In particular, the actinides must eventually show 4f-electron like mixed valence, after the 5f-electrons become localized. There also seems to be an adiabatic continuation between heavy fermion and mixed valence behavior

Band-gap creation by icosahedral symmetry in nearly-free-electron materials

International Nuclear Information System (INIS)

Carlsson, A.E.

1993-01-01

A series of numerical electronic density-of-states calculations is performed for rational approximants to a model one-electron potential based on icosahedrally arranged plane-wave components. It is found that high-order approximants can have band gaps even if the low-order approximants do not; furthermore, the magnitude of the gap increases with the order of the approximant. The results are interpreted via a two- and three-wave analysis of the energy eigenvalues at the pseudo-Jones-zone faces and edges. It is also found that the mechanism of band-gap reduction in the rational approximants is the presence of a small density of gap states. An analytic calculation shows that these gap states result from a splitting of threefold and pseudothreefold states at the valence-band edge when the icosahedral symmetry is broken. The splitting is proportional to the error with which the ratio between the approximant indices approximates τ, the golden mean. Finally, an application to the AlCuLi system is presented

A theoretical investigation of valence and Rydberg electronic states of acrolein

International Nuclear Information System (INIS)

Aquilante, Francesco; Barone, Vincenzo; Roos, Bjoern O.

2003-01-01

The main features of the ultraviolet spectrum of acrolein have been studied by a multireference perturbative treatment and by a time dependent density functional approach. The valence and Rydberg transition energies have been calculated and the assignment of the experimental bands has been clarified. The different relaxation trends of the three lowest singlet and triplet excited states have been analyzed by unconstrained geometry optimizations. This has allowed, in particular, the characterization of a twisted 3 (ππ*) state, which is crucial for the interesting photophysics and photochemistry of the acrolein molecule and, more generally, of the α,β-enones. Solvatochromic shifts in aqueous solution have been investigated using a combined discrete/continuum approach based on the so called polarizable continuum model. The experimental trends are well reproduced by this approach and a closer degeneracy in the triplet manifold has been detected in solution with respect to gas phase

Creation of quasi-Dirac points in the Floquet band structure of bilayer graphene.

Science.gov (United States)

Cheung, W M; Chan, K S

2017-06-01

We study the Floquet quasi-energy band structure of bilayer graphene when it is illuminated by two laser lights with frequencies [Formula: see text] and [Formula: see text] using Floquet theory. We focus on the dynamical gap formed by the conduction band with Floquet index  =  -1 and the valence band with Floquet index  =  +1 to understand how Dirac points can be formed. It is found that the dynamical gap does not have rotation symmetry in the momentum space, and quasi-Dirac points, where the conduction and valence bands almost touch, can be created when the dynamical gap closes along some directions with suitably chosen radiation parameters. We derive analytical expressions for the direction dependence of the dynamical gaps using Lowdin perturbation theory to gain a better understanding of the formation of quasi-Dirac points. When both radiations are circularly polarized, the gap can be exactly zero along some directions, when only the first and second order perturbations are considered. Higher order perturbations can open a very small gap in this case. When both radiations are linearly polarized, the gap can be exactly zero up to the fourth order perturbation and more than one quasi-Dirac point is formed. We also study the electron velocity around a dynamical gap and show that the magnitude of the velocity drops to values close to zero when the k vector is near to the gap minimum. The direction of the velocity also changes around the gap minimum, and when the gap is larger in value the change in the velocity direction is more gradual. The warping effect does not affect the formation of a Dirac point along the k x axis, while it prevents its formation when there is phase shift between the two radiations.

Emotions and false memories: valence or arousal?

Science.gov (United States)

Corson, Yves; Verrier, Nadège

2007-03-01

The effects of mood on false memories have not been studied systematically until recently. Some results seem to indicate that negative mood may reduce false recall and thus suggest an influence of emotional valence on false memory. The present research tested the effects of both valence and arousal on recall and recognition and indicates that the effect is actually due to arousal. In fact, whether participants' mood is positive, negative, or neutral, false memories are significantly more frequent under conditions of high arousal than under conditions of low arousal.

Excitations of one-valence-proton, one-valence-neutron nucleus {sup 210}Bi from cold-neutron capture

Energy Technology Data Exchange (ETDEWEB)

Cieplicka-Oryńczak, N. [INFN sezione di Milano, Via Celoria 16, 20133 Milano (Italy); Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342 Kraków (Poland); Fornal, B.; Szpak, B. [Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342 Kraków (Poland); Leoni, S.; Bottoni, S. [INFN sezione di Milano, Via Celoria 16, 20133 Milano (Italy); Università degli Studi di Milano, Via Celoria 16, 20133 Milano (Italy); Bazzacco, D. [Dipartimento di Fisica e Astronomia dell’Università, I-35131 Padova (Italy); INFN Sezione di Padova, I-35131 Padova (Italy); Blanc, A.; Jentschel, M.; Köster, U.; Mutti, P.; Soldner, T. [Institute Laue-Langevin, 6, rue Jules Horowitz, 38042 Grenoble Cedex 9 (France); Bocchi, G. [Università degli Studi di Milano, Via Celoria 16, 20133 Milano (Italy); France, G. de [GANIL, Bd. Becquerel, BP 55027, 14076 CAEN Cedex 05 (France); Simpson, G. [LPSC, Université Joseph Fourier Grenoble 1, CNRS/IN2P3, Institut National Polytechnique de Grenoble, F-38026 Grenoble Cedex (France); Ur, C. [INFN Sezione di Padova, Via F. Marzolo 8, I-35131 Padova (Italy); Urban, W. [Faculty of Physics, University of Warsaw, ul. Hoża 69, 02-681, Warszawa (Poland)

2015-10-15

The low-spin structure of one-proton, one-neutron {sup 210}Bi nucleus was investigated in cold-neutron capture reaction on {sup 209}Bi. The γ-coincidence measurements were performed with use of EXILL array consisted of 16 HPGe detectors. The experimental results were compared to shell-model calculations involving valence particles excitations. The {sup 210}Bi nucleus offers the potential to test the effective proton-neutron interactions because most of the states should arise from the proton-neutron excitations. Additionally, it was discovered that a few states should come from the couplings of valence particles to the 3{sup −} octupole vibration in {sup 208}Pb which provides also the possibility of testing the calculations involving the core excitations.

Multiple approaches towards decolorization and reuse of a textile dye (VB-B) by a marine bacterium Shewanella decolorationis

Digital Repository Service at National Institute of Oceanography (India)

SatheeshBabu, S.; Mohandass, C.; VijayRaj, A.S.; Rajasabapathy, R.; Dhale, M.A.

stream_size 41279 stream_content_type text/plain stream_name Water_Air_Soil_Pollut_224_1500a.pdf.txt stream_source_info Water_Air_Soil_Pollut_224_1500a.pdf.txt Content-Encoding UTF-8 Content-Type text/plain; charset=UTF-8...     1    Author version: Water Air Soil Pollut., vol.224(4); 2013; 1500 Multiple approaches towards decolorization and reuse of a textile dye (VB-B) by a marine bacterium Shewanella decolorationis S. Satheesh Babu, C.Mohandass*, A.S.Vijay Raj, R...

Tunable Band Gap and Conductivity Type of ZnSe/Si Core-Shell Nanowire Heterostructures

Directory of Open Access Journals (Sweden)

Yijie Zeng

2014-10-01

Full Text Available The electronic properties of zincblende ZnSe/Si core-shell nanowires (NWs with a diameter of 1.1–2.8 nm are calculated by means of the first principle calculation. Band gaps of both ZnSe-core/Si-shell and Si-core/ZnSe-shell NWs are much smaller than those of pure ZnSe or Si NWs. Band alignment analysis reveals that the small band gaps of ZnSe/Si core-shell NWs are caused by the interface state. Fixing the ZnSe core size and enlarging the Si shell would turn the NWs from intrinsic to p-type, then to metallic. However, Fixing the Si core and enlarging the ZnSe shell would not change the band gap significantly. The partial charge distribution diagram shows that the conduction band maximum (CBM is confined in Si, while the valence band maximum (VBM is mainly distributed around the interface. Our findings also show that the band gap and conductivity type of ZnSe/Si core-shell NWs can be tuned by the concentration and diameter of the core-shell material, respectively.

Determination of band offsets at GaN/single-layer MoS2 heterojunction

KAUST Repository

Tangi, Malleswararao

2016-07-25

We report the band alignment parameters of the GaN/single-layer (SL) MoS2 heterostructure where the GaN thin layer is grown by molecular beam epitaxy on CVD deposited SL-MoS2/c-sapphire. We confirm that the MoS2 is an SL by measuring the separation and position of room temperature micro-Raman E1 2g and A1 g modes, absorbance, and micro-photoluminescence bandgap studies. This is in good agreement with HRTEM cross-sectional analysis. The determination of band offset parameters at the GaN/SL-MoS2 heterojunction is carried out by high-resolution X-ray photoelectron spectroscopy accompanying with electronic bandgap values of SL-MoS2 and GaN. The valence band and conduction band offset values are, respectively, measured to be 1.86 ± 0.08 and 0.56 ± 0.1 eV with type II band alignment. The determination of these unprecedented band offset parameters opens up a way to integrate 3D group III nitride materials with 2D transition metal dichalcogenide layers for designing and modeling of their heterojunction based electronic and photonic devices.

Determination of band offsets at GaN/single-layer MoS2 heterojunction

KAUST Repository

Tangi, Malleswararao; Mishra, Pawan; Ng, Tien Khee; Hedhili, Mohamed N.; Janjua, Bilal; Alias, Mohd Sharizal; Anjum, Dalaver H.; Tseng, Chien-Chih; Shi, Yumeng; Joyce, Hannah J.; Li, Lain-Jong; Ooi, Boon S.

2016-01-01

We report the band alignment parameters of the GaN/single-layer (SL) MoS2 heterostructure where the GaN thin layer is grown by molecular beam epitaxy on CVD deposited SL-MoS2/c-sapphire. We confirm that the MoS2 is an SL by measuring the separation and position of room temperature micro-Raman E1 2g and A1 g modes, absorbance, and micro-photoluminescence bandgap studies. This is in good agreement with HRTEM cross-sectional analysis. The determination of band offset parameters at the GaN/SL-MoS2 heterojunction is carried out by high-resolution X-ray photoelectron spectroscopy accompanying with electronic bandgap values of SL-MoS2 and GaN. The valence band and conduction band offset values are, respectively, measured to be 1.86 ± 0.08 and 0.56 ± 0.1 eV with type II band alignment. The determination of these unprecedented band offset parameters opens up a way to integrate 3D group III nitride materials with 2D transition metal dichalcogenide layers for designing and modeling of their heterojunction based electronic and photonic devices.

Valency state changes in lanthanide-contained systems under high pressure

Energy Technology Data Exchange (ETDEWEB)

Jayaraman, A

1980-08-01

Changes in valency state induced by pressure in samarium sulphide SmS remind one of alchemy, as the mat black initial substance shines golden after the electron transition. The alchemist's dream is of course not realized, however the compound does exhibit an unusually interesting behaviour in the new state. The valency state of samarium as newly appeared fluctuated very rapidly between two electron configurations. Manipulation of the valency state by pressure or chemical substitution can basically change the physical properties of systems containing lanthanides. The phenomena are described and discussed in the following survey.

Assignment of Nilsson orbitals at superdeformation - identical bands

Energy Technology Data Exchange (ETDEWEB)

Ragnarsson, I [Lund Univ. (Sweden). Dept. of Mathematical Physics

1992-08-01

The relative transition energies of superdeformed rotational bands are used to extract ``effective alignments`` of the valence particles. It is found that the effective alignments give a direct picture of the Nilsson orbitals which are active in {sup 146-150}Gd, i.e., especially the orbitals [651 1/2] and [642 5/2], and that all bands observed in these nuclei can be understood within one consistent scheme. The experimental features are reproduced in calculations using the Nilsson-Strutinsky cranking model. The nearly identical transition energies seen in neighboring odd-proton and even-proton nuclei in the Dy/Tb/Gd region are investigated using the same formalism. Again, a consistent picture seems to emerge where, as suggested previously, the nucleus with a hole in the [301 1/2] Nilsson orbital and the corresponding core nucleus have calculated transition energies which are almost identical over a large range in spin. 2 refs., figs.

Band structure and dielectric function of TlInTe2

International Nuclear Information System (INIS)

Wakita, K.; Shim, Y.; Orudzhev, G.; Mamedov, N.; Hashimzade, F.

2006-01-01

The band structure of ternary chain TlInTe 2 was calculated with allowance for non-locality of ionic pseudo-potentials. The dielectric function, as well as the effective masses of holes and electrons, the effective number of valence electrons, and the function of characteristic losses were determined. The results of comparison between the calculated dielectric function and the one obtained ellipsometrically in the spectral range from 0.85 to 6 eV are quite favorable. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (Abstract Copyright [2006], Wiley Periodicals, Inc.)

Topologically distinct classes of valence-bond solid states with their parent Hamiltonians

International Nuclear Information System (INIS)

Tu Honghao; Zhang Guangming; Xiang Tao; Liu Zhengxin; Ng Taikai

2009-01-01

We present a general method to construct one-dimensional translationally invariant valence-bond solid states with a built-in Lie group G and derive their matrix product representations. The general strategies to find their parent Hamiltonians are provided so that the valence-bond solid states are their unique ground states. For quantum integer-spin-S chains, we discuss two topologically distinct classes of valence-bond solid states: one consists of two virtual SU(2) spin-J variables in each site and another is formed by using two SO(2S+1) spinors. Among them, a spin-1 fermionic valence-bond solid state, its parent Hamiltonian, and its properties are discussed in detail. Moreover, two types of valence-bond solid states with SO(5) symmetries are further generalized and their respective properties are analyzed as well.

Band alignment of TiO{sub 2}/FTO interface determined by X-ray photoelectron spectroscopy: Effect of annealing

Energy Technology Data Exchange (ETDEWEB)

Fan, Haibo, E-mail: hbfan@nwu.edu.cn, E-mail: liusz@snnu.edu.cn [Key Laboratory of Applied Surface and Colloid Chemistry, National Ministry of Education, Shaanxi Engineering Lab for Advanced Energy Technology, School of Materials Science and Engineering, Shaanxi Normal University, Xi’an 710119 (China); School of Physics, Northwest University, Xi’an 710069 (China); Yang, Zhou; Ren, Xianpei; Gao, Fei [Key Laboratory of Applied Surface and Colloid Chemistry, National Ministry of Education, Shaanxi Engineering Lab for Advanced Energy Technology, School of Materials Science and Engineering, Shaanxi Normal University, Xi’an 710119 (China); Yin, Mingli [Key Laboratory of Applied Surface and Colloid Chemistry, National Ministry of Education, Shaanxi Engineering Lab for Advanced Energy Technology, School of Materials Science and Engineering, Shaanxi Normal University, Xi’an 710119 (China); School of Science, Xi’an Technological University, Xi’an, Shaanxi 710062 (China); Liu, Shengzhong, E-mail: hbfan@nwu.edu.cn, E-mail: liusz@snnu.edu.cn [Key Laboratory of Applied Surface and Colloid Chemistry, National Ministry of Education, Shaanxi Engineering Lab for Advanced Energy Technology, School of Materials Science and Engineering, Shaanxi Normal University, Xi’an 710119 (China); Dalian Institute of Chemical Physics, Dalian National Laboratory for Clean Energy, Chinese Academy of Sciences, Dalian, 116023 (China)

2016-01-15

The energy band alignment between pulsed-laser-deposited TiO{sub 2} and FTO was firstly characterized using high-resolution X-ray photoelectron spectroscopy. A valence band offset (VBO) of 0.61 eV and a conduction band offset (CBO) of 0.29 eV were obtained across the TiO{sub 2}/FTO heterointerface. With annealing process, the VBO and CBO across the heterointerface were found to be -0.16 eV and 1.06 eV, respectively, with the alignment transforming from type-I to type-II. The difference in the band alignment is believed to be dominated by the core level down-shift of the FTO substrate, which is a result of the oxidation of Sn. Current-voltage test has verified that the band alignment has a significant effect on the current transport of the heterojunction.

Band alignment at the Cu{sub 2}ZnSn(S{sub x}Se{sub 1-x}){sub 4}/CdS interface

Energy Technology Data Exchange (ETDEWEB)

Haight, Richard; Barkhouse, Aaron; Gunawan, Oki; Shin, Byungha; Copel, Matt; Hopstaken, Marinus; Mitzi, David B [IBM TJ Watson Research Center, P.O. Box 218, Yorktown Hts., New York 10598 (United States)

2011-06-20

Energy band alignments between CdS and Cu{sub 2}ZnSn(S{sub x}Se{sub 1-x}){sub 4} (CZTSSe) grown via solution-based and vacuum-based deposition routes were studied as a function of the [S]/[S+Se] ratio with femtosecond laser ultraviolet photoelectron spectroscopy, photoluminescence, medium energy ion scattering, and secondary ion mass spectrometry. Band bending in the underlying CZTSSe layer was measured via pump/probe photovoltage shifts of the photoelectron spectra and offsets were determined with photoemission under flat band conditions. Increasing the S content of the CZTSSe films produces a valence edge shift to higher binding energy and increases the CZTSSe band gap. In all cases, the CdS conduction band offsets were spikes.

Developmental Reversals in False Memory: Effects of Emotional Valence and Arousal

OpenAIRE

Brainerd, C. J.; Holliday, R. E.; Reyna, V. F.; Yang, Y.; Toglia, M. P.

2010-01-01

Do the emotional valence and arousal of events distort children’s memories? Do valence and arousal modulate counterintuitive age increases in false memory? We investigated those questions in children, adolescents, and adults using the Cornell/Cortland Emotion Lists, a word list pool that induces false memories and in which valence and arousal can be manipulated factorially. False memories increased with age for unpresented semantic associates of word lists, and net accuracy (the ratio of true...

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

Directory of Open Access Journals (Sweden)

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.

Inter-band B(E2) transitions strengths in 160-170Dy nuclei

International Nuclear Information System (INIS)

Vargas, Carlos E; Lerma, Sergio; Velázquez, Víctor

2015-01-01

The rare earth region of the nuclear landscape is characterized by a large collectivity observed. The microscopic studies are difficult to perform in the region due to the enormous size of the valence spaces. The use of symmetries based models avoids that problem, because the symmetry allows to choose the most relevant degrees of freedom for the system under consideration. We present theoretical results for electromagnetic properties in 160-168 Dy isotopes employing the pseudo-SU(3) model. In particular, we study the B(E2) inter-band transition strengths between the ground state, γ and, β-bands. The model succesfully describes in a systematic way rotational features in these nuclei and allows to extrapolate toward the midshell nucleus 170 Dy

Valence band photoemission from in-situ grown GaAs(100)-c(4 x 4)

Czech Academy of Sciences Publication Activity Database

Jiříček, Petr; Cukr, Miroslav; Bartoš, Igor; Adell, M.; Strasser, T.; Schattke, W.

2006-01-01

Roč. 56, č. 1 (2006), s. 21-26 ISSN 0011-4626. [Symposium on Surface Physics /10./. Praha, 11.07.2005-15.07.2005] R&D Projects: GA ČR(CZ) GA202/04/0994 Institutional research plan: CEZ:AV0Z10100521 Keywords : GaAs(100)-c(4X4) * surface states * band structure * structure plot Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.568, year: 2006

NEVER forget: negative emotional valence enhances recapitulation.

Science.gov (United States)

Bowen, Holly J; Kark, Sarah M; Kensinger, Elizabeth A

2017-07-10

A hallmark feature of episodic memory is that of "mental time travel," whereby an individual feels they have returned to a prior moment in time. Cognitive and behavioral neuroscience methods have revealed a neurobiological counterpart: Successful retrieval often is associated with reactivation of a prior brain state. We review the emerging literature on memory reactivation and recapitulation, and we describe evidence for the effects of emotion on these processes. Based on this review, we propose a new model: Negative Emotional Valence Enhances Recapitulation (NEVER). This model diverges from existing models of emotional memory in three key ways. First, it underscores the effects of emotion during retrieval. Second, it stresses the importance of sensory processing to emotional memory. Third, it emphasizes how emotional valence - whether an event is negative or positive - affects the way that information is remembered. The model specifically proposes that, as compared to positive events, negative events both trigger increased encoding of sensory detail and elicit a closer resemblance between the sensory encoding signature and the sensory retrieval signature. The model also proposes that negative valence enhances the reactivation and storage of sensory details over offline periods, leading to a greater divergence between the sensory recapitulation of negative and positive memories over time. Importantly, the model proposes that these valence-based differences occur even when events are equated for arousal, thus rendering an exclusively arousal-based theory of emotional memory insufficient. We conclude by discussing implications of the model and suggesting directions for future research to test the tenets of the model.

AlxGa1--xN/GaN band offsets determined by deep-level emission

International Nuclear Information System (INIS)

Hang, D. R.; Chen, C. H.; Chen, Y. F.; Jiang, H. X.; Lin, J. Y.

2001-01-01

We present studies of the compositional dependence of the optical properties of Al x Ga 1-x N(0 x Ga 1-x N. As aluminum concentration increases, the color of the band changes from yellow (2.2 eV) to blue (2.6 eV). The shift was less than that of the band gap. Together with previously published studies, it implies that the deep acceptor level is pinned to a common reference level to both materials, thus the deep level responsible for the yellow emission is used as a common reference level to determine the band alignment in Al x Ga 1-x N/GaN heterojunctions. Combining with the near-band-edge modulation spectra, the estimated ratio of conduction-to-valence band discontinuity is 65:35. Our results are close to the values obtained from PL measurements on Al 0.14 Ga 0.86 N/GaN quantum wells and those calculated by linear muffin-tin orbital method and linearized augmented plane wave method. copyright 2001 American Institute of Physics

Dynamics of Impurity and Valence Bands in Ga1-xMnxAs Within the Dynamical Mean-Field Approximation

International Nuclear Information System (INIS)

Majidi, M.A.; Moreno, Juana; Jarrell, Mark; Fishman, Randy Scott; Aryanpour, K.A.

2006-01-01

We calculate the density-of-states and the spectral function of Ga 1-x Mn x As within the dynamical mean-field approximation. Our model includes the competing effects of the strong spin-orbit coupling on the J=3/2 GaAs hole bands and the exchange interaction between the magnetic ions and the itinerant holes. We study the quasiparticle and impurity bands in the paramagnetic and ferromagnetic phases for different values of impurity-hole coupling J c at a Mn doping of x=0.05. By analyzing the anisotropic angular distribution of the impurity band carriers at T=0, we conclude that the carrier polarization is optimal when the carriers move along the direction parallel to the average magnetization.

Electronic structure study of wide band gap magnetic semiconductor (La{sub 0.6}Pr{sub 0.4}){sub 0.65}Ca{sub 0.35}MnO{sub 3} nanocrystals in paramagnetic and ferromagnetic phases

Energy Technology Data Exchange (ETDEWEB)

Dwivedi, G. D.; Chou, H.; Yang, K. S.; Jhong, D. J.; Chan, W. L. [Department of Physics, National Sun Yat-sen University, Kaohsiung 80424, Taiwan (China); Joshi, Amish G. [CSIR-National Physical Laboratory, Dr. K. S. Krishnan Road, New Delhi 110012 (India); Kumar, Shiv; Ghosh, A. K. [Department of Physics, Banaras Hindu University, Varanasi 221005 (India); Chatterjee, Sandip, E-mail: schatterji.app@iitbhu.ac.in [Department of Physics, Indian Institute of Technology (Banaras Hindu University), Varanasi 221005 (India)

2016-04-25

X-ray circular magnetic dichroism (XMCD), X-ray photoemission spectroscopy (XPS), and ultraviolet photoemission spectroscopy (UPS) techniques were used to study the electronic structure of nanocrystalline (La{sub 0.6}Pr{sub 0.4}){sub 0.65}Ca{sub 0.35}MnO{sub 3} near Fermi-level. XMCD results indicate that Mn{sup 3+} and Mn{sup 4+} spins are aligned parallel to each other at 20 K. The low M-H hysteresis curve measured at 5 K confirms ferromagnetic ordering in the (La{sub 0.6}Pr{sub 0.4}){sub 0.65}Ca{sub 0.35}MnO{sub 3} system. The low temperature valence band XPS indicates that coupling between Mn3d and O2p is enhanced and the electronic states near Fermi-level have been suppressed below T{sub C}. The valence band UPS also confirms the suppression of electronic states near Fermi-level below Curie temperature. UPS near Fermi-edge shows that the electronic states are almost absent below 0.5 eV (at 300 K) and 1 eV (at 115 K). This absence clearly demonstrates the existence of a wide band-gap in the system since, for hole-doped semiconductors, the Fermi-level resides just above the valence band maximum.

Human Amygdala Tracks a Feature-Based Valence Signal Embedded within the Facial Expression of Surprise.

Science.gov (United States)

Kim, M Justin; Mattek, Alison M; Bennett, Randi H; Solomon, Kimberly M; Shin, Jin; Whalen, Paul J

2017-09-27

Human amygdala function has been traditionally associated with processing the affective valence (negative vs positive) of an emotionally charged event, especially those that signal fear or threat. However, this account of human amygdala function can be explained by alternative views, which posit that the amygdala might be tuned to either (1) general emotional arousal (activation vs deactivation) or (2) specific emotion categories (fear vs happy). Delineating the pure effects of valence independent of arousal or emotion category is a challenging task, given that these variables naturally covary under many circumstances. To circumvent this issue and test the sensitivity of the human amygdala to valence values specifically, we measured the dimension of valence within the single facial expression category of surprise. Given the inherent valence ambiguity of this category, we show that surprised expression exemplars are attributed valence and arousal values that are uniquely and naturally uncorrelated. We then present fMRI data from both sexes, showing that the amygdala tracks these consensus valence values. Finally, we provide evidence that these valence values are linked to specific visual features of the mouth region, isolating the signal by which the amygdala detects this valence information. SIGNIFICANCE STATEMENT There is an open question as to whether human amygdala function tracks the valence value of cues in the environment, as opposed to either a more general emotional arousal value or a more specific emotion category distinction. Here, we demonstrate the utility of surprised facial expressions because exemplars within this emotion category take on valence values spanning the dimension of bipolar valence (positive to negative) at a consistent level of emotional arousal. Functional neuroimaging data showed that amygdala responses tracked the valence of surprised facial expressions, unconfounded by arousal. Furthermore, a machine learning classifier identified

Effects of valence and divided attention on cognitive reappraisal processes.

Science.gov (United States)

Morris, John A; Leclerc, Christina M; Kensinger, Elizabeth A

2014-12-01

Numerous studies have investigated the neural substrates supporting cognitive reappraisal, identifying the importance of cognitive control processes implemented by prefrontal cortex (PFC). This study examined how valence and attention affect the processes used for cognitive reappraisal by asking participants to passively view or to cognitively reappraise positive and negative images with full or divided attention. When participants simply viewed these images, results revealed few effects of valence or attention. However, when participants engaged in reappraisal, there was a robust effect of valence, with the reappraisal of negative relative to positive images associated with more widespread activation, including within regions of medial and lateral PFC. There also was an effect of attention, with more lateral PFC recruitment when regulating with full attention and more medial PFC recruitment when regulating with divided attention. Within two regions of medial PFC and one region of ventrolateral PFC, there was an interaction between valence and attention: in these regions, divided attention reduced activity during reappraisal of positive but not negative images. Critically, participants continued to report reappraisal success even during the Divided Attention condition. These results suggest multiple routes to successful cognitive reappraisal, depending upon image valence and the availability of attentional resources. © The Author (2014). Published by Oxford University Press. For Permissions, please email: journals.permissions@oup.com.

Effects of valence and divided attention on cognitive reappraisal processes

Science.gov (United States)

Leclerc, Christina M.; Kensinger, Elizabeth A.

2014-01-01

Numerous studies have investigated the neural substrates supporting cognitive reappraisal, identifying the importance of cognitive control processes implemented by prefrontal cortex (PFC). This study examined how valence and attention affect the processes used for cognitive reappraisal by asking participants to passively view or to cognitively reappraise positive and negative images with full or divided attention. When participants simply viewed these images, results revealed few effects of valence or attention. However, when participants engaged in reappraisal, there was a robust effect of valence, with the reappraisal of negative relative to positive images associated with more widespread activation, including within regions of medial and lateral PFC. There also was an effect of attention, with more lateral PFC recruitment when regulating with full attention and more medial PFC recruitment when regulating with divided attention. Within two regions of medial PFC and one region of ventrolateral PFC, there was an interaction between valence and attention: in these regions, divided attention reduced activity during reappraisal of positive but not negative images. Critically, participants continued to report reappraisal success even during the Divided Attention condition. These results suggest multiple routes to successful cognitive reappraisal, depending upon image valence and the availability of attentional resources. PMID:24493837

Determination of band structure parameters and the quasi-particle gap of CdSe quantum dots by cyclic voltammetry.

Science.gov (United States)

Inamdar, Shaukatali N; Ingole, Pravin P; Haram, Santosh K

2008-12-01

Band structure parameters such as the conduction band edge, the valence band edge and the quasi-particle gap of diffusing CdSe quantum dots (Q-dots) of various sizes were determined using cyclic voltammetry. These parameters are strongly dependent on the size of the Q-dots. The results obtained from voltammetric measurements are compared to spectroscopic and theoretical data. The fit obtained to the reported calculations based on the semi-empirical pseudopotential method (SEPM)-especially in the strong size-confinement region, is the best reported so far, according to our knowledge. For the smallest CdSe Q-dots, the difference between the quasi-particle gap and the optical band gap gives the electron-hole Coulombic interaction energy (J(e1,h1)). Interband states seen in the photoluminescence spectra were verified with cyclic voltammetry measurements.

Facile growth and composition-dependent photocatalytic activity of flowerlike BiOCl{sub 1−x}Br{sub x} hierarchical microspheres

Energy Technology Data Exchange (ETDEWEB)

Qin, Qin; Guo, Yingna [School of Chemistry, Northeast Normal University, Changchun 130024 (China); Zhou, Dandan; Yang, Yuxin [School of Environment, Northeast Normal University, Changchun, 130117 (China); Guo, Yihang, E-mail: guoyh@nenu.edu.cn [School of Environment, Northeast Normal University, Changchun, 130117 (China)

2016-12-30

Highlights: • Flowerlike BiOCl{sub 1−x}Br{sub x} hierarchical microspheres were prepared by solvothermal route. • BiOCl{sub 1−x}Br{sub x} microspheres exhibited composition-dependent photocatalytic activity. • Band gap and potential of valence band dominated the photoactivity of BiOCl{sub 1−x}Br{sub x}. • BiOCl{sub 1−x}Br{sub x} microspheres can be reused at least four times without obvious activity loss. - Abstract: A group of nanosheet-assembled three-dimensional BiOCl{sub 1−x}Br{sub x} hierarchical microspheres (x = 0, 0.3, 0.4, 0.5, 0.7, 0.8 and 1.0) with layered tetragonal crystal phase were prepared by 2-methoxyethanol-assisted solvothermal route and using ionic liquids as both halogen sources and structure-directing agent. By the combination of the results including XRD, XPS and UV–vis/DR spectra, lattice substitution of halogen atoms each other and then formation of BiOCl{sub 1−x}Br{sub x} solid solution was evidenced. Additionally, the BiOCl{sub 1−x}Br{sub x} microspheres exhibited interesting composition-dependent band gaps. The simulated sunlight and visible-light photocatalytic properties including degradation, mineralization and reusability of the BiOCl{sub 1−x}Br{sub x} microspheres were evaluated by selecting p-nitrophenol (PNP) and tetrabromobisphenol-A (TBBPA) as the target pollutant compounds, finding that the balance between the suitable band gap and adequate potential of the valence band in BiOCl{sub 1−x}Br{sub x} crystals dominated their photocatalytic activity. Additionally, the BiOCl{sub 1−x}Br{sub x} microspheres with advantages such as enhanced photon utilization efficiency, larger BET surface area and favorable (110) exposed reactive surface gave the positive influence on their photocatalytic activity. Based on the results of photoelectrochemistry experiment and indirect chemical probe testing, direct {sup •} O{sub 2}{sup −} and h{sub VB}{sup +} photooxidation for the decomposition of PNP or TBBPA was

30 CFR 57.22202 - Main fans (I-A, I-B, I-C, II-A, III, V-A, and V-B mines).

Science.gov (United States)

2010-07-01

... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Main fans (I-A, I-B, I-C, II-A, III, V-A, and V... Main fans (I-A, I-B, I-C, II-A, III, V-A, and V-B mines). (a) Main fans shall be— (1) Installed on the... mines, provided with an automatic signal device to give an alarm when the fan stops. The signal device...

Evidence of ion intercalation mediated band structure modification and opto-ionic coupling in lithium niobite

Energy Technology Data Exchange (ETDEWEB)

Shank, Joshua C.; Tellekamp, M. Brooks; Doolittle, W. Alan, E-mail: alan.doolittle@ece.gatech.edu [Department of Electrical and Computer Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States)

2015-01-21

The theoretically suggested band structure of the novel p-type semiconductor lithium niobite (LiNbO{sub 2}), the direct coupling of photons to ion motion, and optically induced band structure modifications are investigated by temperature dependent photoluminescence. LiNbO{sub 2} has previously been used as a memristor material but is shown here to be useful as a sensor owing to the electrical, optical, and chemical ease of lithium removal and insertion. Despite the high concentration of vacancies present in lithium niobite due to the intentional removal of lithium atoms, strong photoluminescence spectra are observed even at room temperature that experimentally confirm the suggested band structure implying transitions from a flat conduction band to a degenerate valence band. Removal of small amounts of lithium significantly modifies the photoluminescence spectra including additional larger than stoichiometric-band gap features. Sufficient removal of lithium results in the elimination of the photoluminescence response supporting the predicted transition from a direct to indirect band gap semiconductor. In addition, non-thermal coupling between the incident laser and lithium ions is observed and results in modulation of the electrical impedance.

Memory effects of sleep, emotional valence, arousal and novelty in children.

Science.gov (United States)

Vermeulen, Marije C M; van der Heijden, Kristiaan B; Benjamins, Jeroen S; Swaab, Hanna; van Someren, Eus J W

2017-06-01

Effectiveness of memory consolidation is determined by multiple factors, including sleep after learning, emotional valence, arousal and novelty. Few studies investigated how the effect of sleep compares with (and interacts with) these other factors, of which virtually none are in children. The present study did so by repeated assessment of declarative memory in 386 children (45% boys) aged 9-11 years through an online word-pair task. Children were randomly assigned to either a morning or evening learning session of 30 unrelated word-pairs with positive, neutral or negative valenced cues and neutral targets. After immediately assessing baseline recognition, delayed recognition was recorded either 12 or 24 h later, resulting in four different assessment schedules. One week later, the procedure was repeated with exactly the same word-pairs to evaluate whether effects differed for relearning versus original novel learning. Mixed-effect logistic regression models were used to evaluate how the probability of correct recognition was affected by sleep, valence, arousal, novelty and their interactions. Both immediate and delayed recognition were worse for pairs with negatively valenced or less arousing cue words. Relearning improved immediate and delayed word-pair recognition. In contrast to these effects, sleep did not affect recognition, nor did sleep moderate the effects of arousal, valence and novelty. The findings suggest a robust inclination of children to specifically forget the pairing of words to negatively valenced cue words. In agreement with a recent meta-analysis, children seem to depend less on sleep for the consolidation of information than has been reported for adults, irrespective of the emotional valence, arousal and novelty of word-pairs. © 2017 European Sleep Research Society.

Advantages of low beam energies in a TEM for valence EELS

Science.gov (United States)

Stöger-Pollach, M.; Pongratz, P.

2010-02-01

Since the availability of monochromators in transmission electron microscopes (TEMs), electron energy loss spectrometry (EELS) is widely used to determine band gaps and the dielectric properties of semiconductors on a nano-metre scale. Nevertheless, three physical effects hamper straightforward analysis: (a) relativistic energy losses, (b) the delocalization of the energy loss which is in the 10 nano-metreer range for valence losses, and (c) the presence of interface plasmons. When reducing the operation voltage of the TEM one can kill two birds with one stone: (a) the relativistic losses will disappear as soon as veinvestigated sample) and (b) the delocalization will decrease, because it also depends on the energy of the incident electron probe. The determination of the optical properties of quantum structures is discussed in the case of GaP/GaAs interface at 200 keV and 20 keV beam energy, respectively. Further, the influence of the delocalization of the energy loss signal is discussed theoretically and experimentally.

Kohn Anomaly and Phase Stability in Group VB Transition Metals

Directory of Open Access Journals (Sweden)

Alexander Landa

2018-03-01

Full Text Available In the periodic table, only a few pure metals exhibit lattice or magnetic instabilities associated with Fermi surface nesting, the classical examples being α-U and Cr. Whereas α-U displays a strong Kohn anomaly in the phonon spectrum that ultimately leads to the formation of charge density waves (CDWs, Cr is known for its nesting-induced spin density waves (SDWs. Recently, it has become clear that a pronounced Kohn anomaly and the corresponding softening in the elastic constants is also the key factor that controls structural transformations and mechanical properties in compressed group VB metals—materials with relatively high superconducting critical temperatures. This article reviews the current understanding of the structural and mechanical behavior of these metals under pressure with an introduction to the concept of the Kohn anomaly and how it is related to the important concept of Peierls instability. We review both experimental and theoretical results showing different manifestations of the Kohn anomaly in the transverse acoustic phonon mode TA (ξ00 in V, Nb, and Ta. Specifically, in V the anomaly triggers a structural transition to a rhombohedral phase, whereas in Nb and Ta it leads to an anomalous reduction in yield strength.

Investigating Valence and Autonomy in Children's Relationships with Imaginary Companions

Science.gov (United States)

McInnis, Melissa A.; Pierucci, Jillian M.; Gilpin, Ansley Tullos

2013-01-01

Little research has explored valence and autonomy in children's imaginary relationships. In the present study, a new interview (modeled after an existing measure for real relationships) was designed to elicit descriptions of both positive and negative interactions with imaginary companions and to provide a measure of relationship valence and…

Valence configurations in 214Rn

International Nuclear Information System (INIS)

Dracoulis, G.D.; Byrne, A.P.; Stuchbery, A.E.; Bark, R.A.; Poletti, A.R.

1987-01-01

Excited states of 214 Rn, up to spins of ≅ 24 ℎ have been studied using γ-ray and electron spectroscopy following the 208 Pb( 9 Be,3n) 214 Rn reaction. The level scheme (which differs substantially from earlier work) is compared with the results of a semi-empirical shell model calculation. The availability of high-spin orbitals for the four valence protons and two valence neutrons, and the effect of the attractive proton-neutron interaction, leads to the prediction of high-spin states at an unusually low excitation energy. Experimentally, the high level density leads to difficulties in the level scheme assignments at high spin. Nevertheless, configuration assignments, supported by transition strengths deduced from the measured lifetimes (in the nanosecond region) are suggested for the main yrast states. The decay properties also suggest that configuration mixing is important. The possibility of a gradual transition to octupole deformation, implied by the decay properties of the 11 - and 10 + yrast states is also discussed. (orig.)

Direct double photoionization of the valence shell of Be

International Nuclear Information System (INIS)

Citrini, F.; Malegat, L.; Selles, P.; Kazansky, A.K.

2003-01-01

The hyperspherical R-matrix method with semiclassical outgoing waves is used to study the direct double photoionization (DPI) of the valence shell of the lightest alkaline earth-metal Be. The absolute fully integrated, singly, doubly, and triply differential cross sections obtained are compared with the single set of measurements available and with recent calculations based on the convergent close coupling and time-dependent close coupling methods. The level of agreement between all these data is very encouraging. A comparison is also made between the DPI of He and the direct DPI of the valence shell of Be. It confirms that the electron-electron correlations are stronger in the valence 2s shell of Be than in the 1s shell of He, thus contributing to a desirable clarification

Surface-site-selective study of valence electronic structures of clean Si(100)-2x1 using Si-L23VV Auger electron-Si-2p photoelectron coincidence spectroscopy

International Nuclear Information System (INIS)

Kakiuchi, Takuhiro; Nagaoka, Shinichi; Hashimoto, Shogo; Fujita, Narihiko; Tanaka, Masatoshi; Mase, Kazuhiko

2010-01-01

Valence electronic structures of a clean Si(100)-2x1 surface are investigated in a surface-site-selective way using Si-L 23 VV Auger electron-Si-2p photoelectron coincidence spectroscopy. The Si-L 23 VV Auger electron spectra measured in coincidence with Si-2p photoelectrons emitted from the Si up-atoms or Si 2nd-layer of Si(100)-2x1 suggest that the position where the highest density of valence electronic states located in the vicinity of the Si up-atoms is shifted by 0.8 eV towards lower binding energy relative to that in the vicinity of the Si 2nd-layer. Furthermore, the valence band maximum in the vicinity of the Si up-atoms is indicated to be shifted by 0.1 eV towards lower binding energy relative to that in the vicinity of the Si 2nd-layer. These results are direct evidence of the transfer of negative charge from the Si 2nd-layer to the Si up-atoms. (author)

Chromium valences in ureilite olivine and implications for ureilite petrogenesis

Science.gov (United States)

Goodrich, C. A.; Sutton, S. R.; Wirick, S.; Jercinovic, M. J.

2013-12-01

Ureilites are a group of ultramafic achondrites commonly thought to be residues of partial melting on a carbon-rich asteroid. They show a large variation in FeO content (olivine Fo values ranging from ∼74 to 95) that cannot be due to igneous fractionation and suggests instead variation in oxidation state. The presence of chromite in only a few of the most ferroan (Fo 75-76) samples appears to support such a model. MicroXANES analyses were used in this study to determine the valence states of Cr (previously unknown) in olivine cores of 11 main group ureilites. The goal of this work was to use a method that is independent of Fo to determine the oxidation conditions under which ureilites formed, in order to evaluate whether the ureilite FeO-variation is correlated with oxidation state, and whether it is nebular or planetary in origin. Two of the analyzed samples, LEW 88774 (Fo 74.2) and NWA 766 (Fo 76.7) contain primary chromite; two others, LAP 03587 (Fo 74.4) and CMS 04048 (Fo 76.2) contain sub-micrometer-sized exsolutions of chromite + Ca-rich pyroxene in olivine; and one, EET 96328 (Fo 85.2) contains an unusual chromite grain of uncertain origin. No chromite has been observed in the remaining six samples (Fo 77.4-92.3). Chromium in olivine in all eleven samples was found to be dominated by the divalent species, with valences ranging from 2.10 ± 0.02 (1σ) to 2.46 ± 0.04. The non-chromite-bearing ureilites have the most reduced Cr, with a weighted mean valence of 2.12 ± 0.01, i.e., Cr2+/Cr3+ = 7.33. All low-Fo chromite-bearing ureilites have more oxidized Cr, with valences ranging from 2.22 ± 0.03 to 2.46 ± 0.04. EET 96328, whose chromite grain we interpret as a late-crystallizing phase, yielded a reduced Cr valence of 2.15 ± 0.07, similar to the non-chromite-bearing samples. Based on the measured Cr valences, magmatic (1200-1300 °C) oxygen fugacities (fO2) of the non-chromite-bearing samples were estimated to be in the range IW-1.9 to IW-2.8 (assuming

Surface-site-selective study of valence electronic states of a clean Si(111)-7x7 surface using Si L23VV Auger electron and Si 2p photoelectron coincidence measurements

International Nuclear Information System (INIS)

Kakiuchi, Takuhiro; Tahara, Masashi; Nagaoka, Shin-ichi; Hashimoto, Shogo; Fujita, Narihiko; Tanaka, Masatoshi; Mase, Kazuhiko

2011-01-01

Valence electronic states of a clean Si(111)-7x7 surface are investigated in a surface-site-selective way using high-resolution coincidence measurements of Si pVV Auger electrons and Si 2p photoelectrons. The Si L 23 VV Auger electron spectra measured in coincidence with energy-selected Si 2p photoelectrons show that the valence band at the highest density of states in the vicinity of the rest atoms is shifted by ∼0.95 eV toward the Fermi level (E F ) relative to that in the vicinity of the pedestal atoms (atoms directly bonded to the adatoms). The valence-band maximum in the vicinity of the rest atoms, on the other hand, is shown to be shifted by ∼0.53 eV toward E F relative to that in the vicinity of the pedestal atoms. The Si 2p photoelectron spectra of Si(111)-7x7 measured in coincidence with energy-selected Si L 23 VV Auger electrons identify the topmost surface components, and suggest that the dimers and the rest atoms are negatively charged while the pedestal atoms are positively charged. Furthermore, the Si 2p-Si L 23 VV photoelectron Auger coincidence spectroscopy directly verifies that the adatom Si 2p component (usually denoted by C 3 ) is correlated with the surface state just below E F (usually denoted by S 1 ), as has been observed in previous angle-resolved photoelectron spectroscopy studies.

Semiempirical search for oxide superconductors based on bond valence sums

International Nuclear Information System (INIS)

Tanaka, S.; Fukushima, N.; Niu, H.; Ando, K.

1992-01-01

Relationships between crystal structures and electronic states of layered transition-metal oxides are analyzed in the light of bond valence sums. Correlations between the superconducting transition temperature T c and the bond-valence-sum parameters are investigated for the high-T c cuprate compounds. Possibility of making nonsuperconducting oxides superconducting is discussed. (orig.)

Band line-up determination at p- and n-type Al/4H-SiC Schottky interfaces using photoemission spectroscopy

Science.gov (United States)

Kohlscheen, J.; Emirov, Y. N.; Beerbom, M. M.; Wolan, J. T.; Saddow, S. E.; Chung, G.; MacMillan, M. F.; Schlaf, R.

2003-09-01

The band lineup of p- and n-type 4H-SiC/Al interfaces was determined using x-ray photoemission spectroscopy (XPS). Al was deposited in situ on ex situ cleaned SiC substrates in several steps starting at 1.2 Å up to 238 Å nominal film thickness. Before growth and after each growth step, the sample surface was characterized in situ by XPS. The analysis of the spectral shifts indicated that during the initial deposition stages the Al films react with the ambient surface contamination layer present on the samples after insertion into vacuum. At higher coverage metallic Al clusters are formed. The band lineups were determined from the analysis of the core level peak shifts and the positions of the valence bands maxima (VBM) depending on the Al overlayer thickness. Shifts of the Si 2p and C 1s XPS core levels occurred to higher (lower) binding energy for the p-(n-)type substrates, which was attributed to the occurrence of band bending due to Fermi-level equilibration at the interface. The hole injection barrier at the p-type interface was determined to be 1.83±0.1 eV, while the n-type interface revealed an electron injection barrier of 0.98±0.1 eV. Due to the weak features in the SiC valence bands measured by XPS, the VBM positions were determined using the Si 2p peak positions. This procedure required the determination of the Si 2p-to-VBM binding energy difference (99.34 eV), which was obtained from additional measurements.

Instantaneous band gap collapse in VO{sub 2} caused by photocarrier doping

Energy Technology Data Exchange (ETDEWEB)

Herzog, Marc; Wegkamp, Daniel; Wolf, Martin; Staehler, Julia [Fritz-Haber-Institut der MPG, Berlin (Germany); Xian, Lede; Cudazzo, Pierluigi [Univ. del Pais Vasco, San Sebastian (Spain); European Theoretical Spectroscopy Facility (ETSF) (France); Gatti, Matteo [European Theoretical Spectroscopy Facility (ETSF) (France); Ecole Polytechnique, Palaiseau (France); McGahan, Christina L.; Marvel, Robert E.; Haglund, Richard F. [Vanderbilt Univ., Nashville, Tennessee (United States); Rubio, Angel [Fritz-Haber-Institut der MPG, Berlin (Germany); Univ. del Pais Vasco, San Sebastian (Spain); European Theoretical Spectroscopy Facility (ETSF) (France); MPI for the Structure and Dynamics of Matter, Hamburg (Germany)

2015-07-01

We have investigated the controversially discussed mechanism of the insulator-to-metal transition (IMT) in VO{sub 2} by means of femtosecond time-resolved photoelectron spectroscopy (trPES). Our data show that photoexcitation transforms insulating monoclinic VO{sub 2} quasi-instantaneously into a metal without an 80 fs structural bottleneck for the photoinduced electronic phase transition. First-principles many-body perturbation theory calculations reveal an ultrahigh sensitivity of the VO{sub 2} band gap to variations of the dynamically screened Coulomb interaction thus supporting the fully electronically driven isostructural IMT indicated by our trPES results. We conclude that the ultrafast band structure renormalization is caused by photoexcitation of carriers from localized V 3d valence states, strongly changing the screening before significant hot-carrier relaxation or ionic motion has occurred.

Ultrafast and band-selective Auger recombination in InGaN quantum wells

International Nuclear Information System (INIS)

Williams, Kristopher W.; Monahan, Nicholas R.; Zhu, X.-Y.; Koleske, Daniel D.; Crawford, Mary H.

2016-01-01

In InGaN quantum well based light-emitting diodes, Auger recombination is believed to limit the quantum efficiency at high injection currents. Here, we report the direct observation of carrier loss from Auger recombination on a sub-picosecond timescale in a single InGaN quantum well using time-resolved photoemission. Selective excitations of different valence sub-bands reveal that the Auger rate constant decreases by two orders of magnitude as the effective hole mass decreases, confirming the critical role of momentum conservation.

RKKY interaction in mixed valence system and heavy fermion superconductivity

International Nuclear Information System (INIS)

Fusui Liu; Gao Lin; Lin Zonghan

1985-11-01

The 1-D RKKY interaction of mixed valence system is given by using the thermodynamic perturbation theory. The numerical comparisons of 1-D and 3-D RKKY interaction between systems with localized magnetic moments of mixed valence and non-mixed valence show that the former is much stronger than the latter. From some analyses we propose that the heavy Fermion superconductivity comes from the RKKY interaction between two local f electrons which hop off the impurity site to become two continuum electrons. The source of the two impurity electrons hopping is the Coulomb interaction. It is also emphasized that the RKKY interaction does not disappear for the Kondo lattice, when the temperature is less than the Kondo temperature. (author)

Spin assignment and behavior of superdeformed bands in A∼150 mass region

International Nuclear Information System (INIS)

Khalaf, A.; Sirag, M.; Taha, M.

2012-01-01

The smoothed experimental dynamical moment of inertia J (2) values were fitted with a theoretical version depend on Harris three parameter formula in even power of angular frequency ω, derived for results from cranking model. The expansion parameters were adjusted by using a computer simulated search program. The best expansion parameters from the fit were used to assign the spins of the superdeformed ( SD ) rotational bands (RB ) by integrating the calculated J (2) . The data set include 23 RB's in 11 SD nuclei, which show no evidence of either irregular behavior near the bottom of the bands or abrupt angular momentum at low rotational frequency in the mass region ranging from A= 142 to A = 154. we used the differences of angular momenta at constant frequency as effective alignment. The relative properties of superdeformed rotational bands (SDRB's) are analyzed in terms of the effective alignment of the valence nucleons. The effective alignment is a powerful tool to assign the configurations, to select the identical bands as well as to predict new SD bands from other combination of the orbitals. The ΔI = 2 energy staggering observed in 3 of our selected SDRB's are also described from a smooth reference representing the finite difference approximation to the fourth derivative of the γ-ray transition energies.

Energetic band structure of Zn3P2 crystals

Science.gov (United States)

Stamov, I. G.; Syrbu, N. N.; Dorogan, A. V.

2013-01-01

Optical functions n, k, ε1, ε2 and d2ε2/dE2 have been determined from experimental reflection spectra in the region of 1-10 eV. The revealed electronic transitions are localized in the Brillouin zone. The magnitude of valence band splitting caused by the spin-orbital interaction ΔSO is lower than the splitting caused by the crystal field ΔCR in the center of Brillouin zone and L and X points. The switching effects are investigated in Zn3P2 crystals. The characteristics of experimental samples with electric switching, adjustable resistors, and time relays based on Zn3P2 are presented.

Valence-delocalization of the mixed-valence oxo-centered trinuclear iron propionates [FeIII2FeIIO(C2H5CO2)6(py)3[npy; n = 0, 1.5

International Nuclear Information System (INIS)

Nakamoto, Tadahiro; Katada, Motomi; Kawata, Satoshi; Kitagawa, Susumu; Sano, Hirotoshi; Konno, Michiko

1994-01-01

Mixed-valence trinuclear iron propionates [Fe III 2 Fe II O(C 2 H 5 CO 2 ) 6 (py) 3 [npy, where n = 0, 1.5, were synthesized and the structure of the pyridine-solvated complex was determined by single-crystal X-ray diffraction. Moessbauer spectra of the solvated propionate complex showed a temperature-dependent mixed-valence state related to phase transitions, reaching an almost delocalized valence state at room temperature. On the other hand, the non-solvated propionate showed a remarkable change of the spectral shape related to a phase transition, remaining in a localized valence state at higher temperatures up to room temperature. (orig.)

Application of the photoreflectance technique to the characterization of quantum dot intermediate band materials for solar cells

International Nuclear Information System (INIS)

Canovas, E.; Marti, A.; Lopez, N.; Antolin, E.; Linares, P.G.; Farmer, C.D.; Stanley, C.R.; Luque, A.

2008-01-01

Intermediate band materials rely on the creation of a new electronic band within the bandgap of a conventional semiconductor that is isolated from the conduction and valence band by a true zero density of states. Due to the presence of the intermediate band, a solar cell manufactured using these materials is capable of producing additional photocurrent, thanks to the absorption of photons with energy lower than the conventional bandgap. In this respect, the characterization of these materials by suitable techniques becomes a key element in the development of the new photovoltaic devices called intermediate band solar cells. The technique of photoreflectance is particularly suited to this purpose because it is contact-less and allows the characterization of the material without the need of actually manufacturing a complete device. Using room temperature photoreflectance we have analyzed intermediate band materials based on quantum dots and have been able to identify the energy levels involved. Also, from the photoreflectance data we have demonstrated the overlap of the wave-functions defined by the quantum dots

Lanthanide 4f-electron binding energies and the nephelauxetic effect in wide band gap compounds

International Nuclear Information System (INIS)

Dorenbos, Pieter

2013-01-01

Employing data from luminescence spectroscopy, the inter 4f-electron Coulomb repulsion energy U(6, A) in Eu 2+/3+ impurities together with the 5d-centroid energy shift ϵ c (1,3+,A) in Ce 3+ impurities in 40 different fluoride, chloride, bromide, iodide, oxide, sulfide, and nitride compounds has been determined. This work demonstrates that the chemical environment A affects the two energies in a similar fashion; a fashion that follows the anion nephelauxetic sequence F, O, Cl, Br, N, I, S, Se. One may then calculate U(6, A) from well established and accurate ϵ c (1,3+,A) values which are then used as input to the chemical shift model proposed in Dorenbos (2012) [19]. As output it provides the chemical shift of 4f-electron binding energy and therewith the 4f-electron binding energy relative to the vacuum energy. In addition this method provides a tool to routinely establish the binding energy of electrons at the top of the valence band (work function) and the bottom of the conduction band (electron affinity) throughout the entire family of inorganic compounds. How the electronic structure of the compound and lanthanide impurities therein change with type of compound and type of lanthanide is demonstrated. -- Highlights: ► A relationship between 5d centroid shift and 4f-electron Coulomb repulsion energy is established. ► Information on the absolute 4f-electron binding energy of lanthanides in 40 compounds is provided. ► A new tool to determine absolute binding energies of electrons in valence and conduction bands is demonstrated

Band alignment studies of Al2O3/CuGaO2 and ZnO/CuGaO2 hetero-structures grown by pulsed laser deposition

International Nuclear Information System (INIS)

Ajimsha, R.S.; Das, Amit K.; Joshi, M.P.; Kukreja, L.M.

2014-01-01

Highlights: • Band offset studies at the interface of Al 2 O 3 /CuGaO 2 and ZnO/CuGaO 2 hetero-structures were performed using X-ray photoelectron spectroscopy. • Valance band offsets (VBO) of these hetero-structures were obtained from respective XPS peak positions and VB spectra using Kraut's equation. • Al 2 O 3 /CuGaO 2 interface exhibited a type I band alignment with valance band offset (VBO) of 4.05 eV whereas type II band alignment was observed in ZnO/CuGaO 2 hetero-structure with a VBO of 2.32 eV. • Schematic band alignment diagram for the interface of these hetero-structures has been constructed. • Band offset and alignment studies of these heterojunctions are important for gaining insight to the design of various optoelectronic devices based on such hetero-structures. - Abstract: We have studied the band offset and alignment of pulsed laser deposited Al 2 O 3 /CuGaO 2 and ZnO/CuGaO 2 hetero-structures using photoelectron spectroscopy. Al 2 O 3 /CuGaO 2 interface exhibited a type I band alignment with valance band offset (VBO) of 4.05 eV whereas type II band alignment was observed in ZnO/CuGaO 2 hetero-structure with a VBO of 2.32 eV. Schematic band alignment diagram for the interface of these hetero-structures has been constructed. Band offset and alignment studies of these heterojunctions are important for gaining insight to the design of various optoelectronic devices based on such hetero-structures

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.

Segregation of information about emotional arousal and valence in horse whinnies.

Science.gov (United States)

Briefer, Elodie F; Maigrot, Anne-Laure; Mandel, Roi; Freymond, Sabrina Briefer; Bachmann, Iris; Hillmann, Edna

2015-04-21

Studying vocal correlates of emotions is important to provide a better understanding of the evolution of emotion expression through cross-species comparisons. Emotions are composed of two main dimensions: emotional arousal (calm versus excited) and valence (negative versus positive). These two dimensions could be encoded in different vocal parameters (segregation of information) or in the same parameters, inducing a trade-off between cues indicating emotional arousal and valence. We investigated these two hypotheses in horses. We placed horses in five situations eliciting several arousal levels and positive as well as negative valence. Physiological and behavioral measures collected during the tests suggested the presence of different underlying emotions. First, using detailed vocal analyses, we discovered that all whinnies contained two fundamental frequencies ("F0" and "G0"), which were not harmonically related, suggesting biphonation. Second, we found that F0 and the energy spectrum encoded arousal, while G0 and whinny duration encoded valence. Our results show that cues to emotional arousal and valence are segregated in different, relatively independent parameters of horse whinnies. Most of the emotion-related changes to vocalizations that we observed are similar to those observed in humans and other species, suggesting that vocal expression of emotions has been conserved throughout evolution.

Valence-Specific Laterality Effects in Vocal Emotion: Interactions with Stimulus Type, Blocking and Sex

Science.gov (United States)

Schepman, Astrid; Rodway, Paul; Geddes, Pauline

2012-01-01

Valence-specific laterality effects have been frequently obtained in facial emotion perception but not in vocal emotion perception. We report a dichotic listening study further examining whether valence-specific laterality effects generalise to vocal emotions. Based on previous literature, we tested whether valence-specific laterality effects were…

The power of emotional valence-from cognitive to affective processes in reading.

Science.gov (United States)

Altmann, Ulrike; Bohrn, Isabel C; Lubrich, Oliver; Menninghaus, Winfried; Jacobs, Arthur M

2012-01-01

The comprehension of stories requires the reader to imagine the cognitive and affective states of the characters. The content of many stories is unpleasant, as they often deal with conflict, disturbance or crisis. Nevertheless, unpleasant stories can be liked and enjoyed. In this fMRI study, we used a parametric approach to examine (1) the capacity of increasing negative valence of story contents to activate the mentalizing network (cognitive and affective theory of mind, ToM), and (2) the neural substrate of liking negatively valenced narratives. A set of 80 short narratives was compiled, ranging from neutral to negative emotional valence. For each story mean rating values on valence and liking were obtained from a group of 32 participants in a prestudy, and later included as parametric regressors in the fMRI analysis. Another group of 24 participants passively read the narratives in a three Tesla MRI scanner. Results revealed a stronger engagement of affective ToM-related brain areas with increasingly negative story valence. Stories that were unpleasant, but simultaneously liked, engaged the medial prefrontal cortex (mPFC), which might reflect the moral exploration of the story content. Further analysis showed that the more the mPFC becomes engaged during the reading of negatively valenced stories, the more coactivation can be observed in other brain areas related to the neural processing of affective ToM and empathy.

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.

A novel method of fuzzy fault tree analysis combined with VB program to identify and assess the risk of coal dust explosions.

Directory of Open Access Journals (Sweden)

Hetang Wang

Full Text Available Coal dust explosions (CDE are one of the main threats to the occupational safety of coal miners. Aiming to identify and assess the risk of CDE, this paper proposes a novel method of fuzzy fault tree analysis combined with the Visual Basic (VB program. In this methodology, various potential causes of the CDE are identified and a CDE fault tree is constructed. To overcome drawbacks from the lack of exact probability data for the basic events, fuzzy set theory is employed and the probability data of each basic event is treated as intuitionistic trapezoidal fuzzy numbers. In addition, a new approach for calculating the weighting of each expert is also introduced in this paper to reduce the error during the expert elicitation process. Specifically, an in-depth quantitative analysis of the fuzzy fault tree, such as the importance measure of the basic events and the cut sets, and the CDE occurrence probability is given to assess the explosion risk and acquire more details of the CDE. The VB program is applied to simplify the analysis process. A case study and analysis is provided to illustrate the effectiveness of this proposed method, and some suggestions are given to take preventive measures in advance and avoid CDE accidents.

Modulation of motor-meaning congruity effects for valenced words

OpenAIRE

Brookshire, Geoffrey; Ivry, Richard; Casasanto, Daniel

2010-01-01

We investigated the extent to which emotionally valenced words automatically cue spatio-motor representations. Participants made speeded button presses, moving their hand upward or downward while viewing words with positive or negative valence. Only the color of the words was relevant to the response; on target trials, there was no requirement to read the words or process their meaning. In Experiment 1, upward responses were faster for positive words, and downward for negative words. This eff...

Influence of emotional valence and arousal on the spread of activation in memory.

Science.gov (United States)

Jhean-Larose, Sandra; Leveau, Nicolas; Denhière, Guy

2014-11-01

Controversy still persists on whether emotional valence and arousal influence cognitive activities. Our study sought to compare how these two factors foster the spread of activation within the semantic network. In a lexical decision task, prime words were varied depending on the valence (pleasant or unpleasant) or on the level of emotional arousal (high or low). Target words were carefully selected to avoid semantic priming effects, as well as to avoid arousing specific emotions (neutral). Three SOA durations (220, 420 and 720 ms) were applied across three independent groups. Results indicate that at 220 ms, the effect of arousal is significantly higher than the effect of valence in facilitating spreading activation while at 420 ms, the effect of valence is significantly higher than the effect of arousal in facilitating spreading activation. These findings suggest that affect is a sequential process involving the successive intervention of arousal and valence.

Femtosecond dynamics of electron transfer in a neutral organic mixed-valence compound

International Nuclear Information System (INIS)

Maksimenka, Raman; Margraf, Markus; Koehler, Juliane; Heckmann, Alexander; Lambert, Christoph; Fischer, Ingo

2008-01-01

In this article we report a femtosecond time-resolved transient absorption study of a neutral organic mixed-valence (MV) compound with the aim to gain insight into its charge-transfer dynamics upon optical excitation. The back-electron transfer was investigated in five different solvents, toluene, dibutyl ether, methyl-tert-butyl ether (MTBE), benzonitrile and n-hexane. In the pump step, the molecule was excited at 760 nm and 850 nm into the intervalence charge-transfer band. The resulting transients can be described by two time constant. We assign one time constant to the rearrangement of solvent molecules in the charge-transfer state and the second time constant to back-electron transfer to the electronic ground state. Back-electron transfer rates range from 1.5 x 10 12 s -1 in benzonitrile through 8.3 x 10 11 s -1 in MTBE, around 1.6 x 10 11 s -1 in dibutylether and toluene and to 3.8 x 10 9 s -1 in n-hexane

Robust indirect band gap and anisotropy of optical absorption in B-doped phosphorene.

Science.gov (United States)

Wu, Zhi-Feng; Gao, Peng-Fei; Guo, Lei; Kang, Jun; Fang, Dang-Qi; Zhang, Yang; Xia, Ming-Gang; Zhang, Sheng-Li; Wen, Yu-Hua

2017-12-06

A traditional doping technique plays an important role in the band structure engineering of two-dimensional nanostructures. Since electron interaction is changed by doping, the optical and electrochemical properties could also be significantly tuned. In this study, density functional theory calculations have been employed to explore the structural stability, and electronic and optical properties of B-doped phosphorene. The results show that all B-doped phosphorenes are stable with a relatively low binding energy. Of particular interest is that these B-doped systems exhibit an indirect band gap, which is distinct from the direct one of pure phosphorene. Despite the different concentrations and configurations of B dopants, such indirect band gaps are robust. The screened hybrid density functional HSE06 predicts that the band gap of B-doped phosphorene is slightly smaller than that of pure phosphorene. Spatial charge distributions at the valence band maximum (VBM) and the conduction band minimum (CBM) are analyzed to understand the features of an indirect band gap. By comparison with pure phosphorene, B-doped phosphorenes exhibit strong anisotropy and intensity of optical absorption. Moreover, B dopants could enhance the stability of Li adsorption on phosphorene with less sacrifice of the Li diffusion rate. Our results suggest that B-doping is an effective way of tuning the band gap, enhancing the intensity of optical absorption and improving the performances of Li adsorption, which could promote potential applications in novel optical devices and lithium-ion batteries.

Band alignment study of lattice-matched In{sub 0.49}Ga{sub 0.51}P and Ge using x-ray photoelectron spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Owen, Man Hon Samuel, E-mail: m.owen.sg@ieee.org, E-mail: yeo@ieee.org; Zhou, Qian; Gong, Xiao; Yeo, Yee-Chia, E-mail: m.owen.sg@ieee.org, E-mail: yeo@ieee.org [Department of Electrical and Computer Engineering, National University of Singapore, Singapore 119260 (Singapore); Zhang, Zheng; Pan, Ji Sheng [Institute of Materials Research and Engineering, A*STAR (Agency for Science, Technology and Research), 3 Research Link, Singapore 117602 (Singapore); Loke, Wan Khai; Wicaksono, Satrio; Yoon, Soon Fatt [School of Electrical and Electronic Engineering, Nanyang Technological University (NTU), Nanyang Avenue, Singapore 639798 (Singapore); Tok, Eng Soon [Department of Physics, National University of Singapore, Singapore 117551 (Singapore)

2014-09-08

Lattice-matched In{sub 0.49}Ga{sub 0.51}P was grown on a p-type Ge(100) substrate with a 10° off-cut towards the (111) by low temperature molecular beam epitaxy, and the band-alignment of In{sub 0.49}Ga{sub 0.51}P on Ge substrate was obtained by high resolution x-ray photoelectron spectroscopy. The valence band offset for the InGaP/Ge(100) interface was found to be 0.64 ± 0.12 eV, with a corresponding conduction band offset of 0.60 ± 0.12 eV. The InGaP/Ge interface is found to be of the type I band alignment.

Unified studies of structure and reactions in light unstable nuclei

Directory of Open Access Journals (Sweden)

Ito Makoto

2016-01-01

Full Text Available The generalized two-center cluster model (GTCM, which can treat covalent, ionic and atomic configurations in general systems with two inert cores plus valence nucleons, is formulated in the basis of the microscopic cluster model. In this model, the covalent configurations constructed by the molecular orbital (MO method and the atomic (or ionic configuration obtained by the valence bonding (VB method can be described in a consistent manner. GTCM is applied to the light neutron-rich system, 10,12Be = α + α + XN (X = 2,4, and the unified studies of the structural changes and the reaction problem are performed. In the structure study, the calculated energy levels are characterized in terms of the chemical bonding like structures, such as the covalent MO or ionic VB structures. The chemical bonding structures changes from level to level within a small energy interval. In the unbound region, the structure problem with the total system of α + α + XN and the reaction problem, induced by the collision of an asymptotic VB state of α+6,8He, are combined by GTCM. The properties of unbound resonant states are discussed in a close connection to the reaction mechanism, and some enhancement factors originated from the properties of the intrinsic states are predicted in the reaction observables. The unified calculation of the structures and the reactions is applied to the Coulomb shift problem in the mirror system, such the 10Be and 10C nuclei. The Coulomb displacement energy of the mirror systems are discussed.

Determination of band offsets at GaN/single-layer MoS{sub 2} heterojunction

Energy Technology Data Exchange (ETDEWEB)

Tangi, Malleswararao; Mishra, Pawan; Ng, Tien Khee; Janjua, Bilal; Alias, Mohd Sharizal; Ooi, Boon S., E-mail: boon.ooi@kaust.edu.sa [Photonics Laboratory, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900 (Saudi Arabia); Hedhili, Mohamed Nejib; Anjum, Dalaver H. [Adavanced Nanofabrication Imaging and Characterization, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900 (Saudi Arabia); Tseng, Chien-Chih; Shi, Yumeng; Li, Lain-Jong [Physical Sciences and Engineering Division, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900 (Saudi Arabia); Joyce, Hannah J. [Department of Engineering, University of Cambridge, 9 JJ Thomson Avenue, Cambridge, Cambridgeshire CB3 0FA (United Kingdom)

2016-07-18

We report the band alignment parameters of the GaN/single-layer (SL) MoS{sub 2} heterostructure where the GaN thin layer is grown by molecular beam epitaxy on CVD deposited SL-MoS{sub 2}/c-sapphire. We confirm that the MoS{sub 2} is an SL by measuring the separation and position of room temperature micro-Raman E{sup 1}{sub 2g} and A{sup 1}{sub g} modes, absorbance, and micro-photoluminescence bandgap studies. This is in good agreement with HRTEM cross-sectional analysis. The determination of band offset parameters at the GaN/SL-MoS{sub 2} heterojunction is carried out by high-resolution X-ray photoelectron spectroscopy accompanying with electronic bandgap values of SL-MoS{sub 2} and GaN. The valence band and conduction band offset values are, respectively, measured to be 1.86 ± 0.08 and 0.56 ± 0.1 eV with type II band alignment. The determination of these unprecedented band offset parameters opens up a way to integrate 3D group III nitride materials with 2D transition metal dichalcogenide layers for designing and modeling of their heterojunction based electronic and photonic devices.

Age-related emotional bias in processing two emotionally valenced tasks.

Science.gov (United States)

Allen, Philip A; Lien, Mei-Ching; Jardin, Elliott

2017-01-01

Previous studies suggest that older adults process positive emotions more efficiently than negative emotions, whereas younger adults show the reverse effect. We examined whether this age-related difference in emotional bias still occurs when attention is engaged in two emotional tasks. We used a psychological refractory period paradigm and varied the emotional valence of Task 1 and Task 2. In both experiments, Task 1 was emotional face discrimination (happy vs. angry faces) and Task 2 was sound discrimination (laugh, punch, vs. cork pop in Experiment 1 and laugh vs. scream in Experiment 2). The backward emotional correspondence effect for positively and negatively valenced Task 2 on Task 1 was measured. In both experiments, younger adults showed a backward correspondence effect from a negatively valenced Task 2, suggesting parallel processing of negatively valenced stimuli. Older adults showed similar negativity bias in Experiment 2 with a more salient negative sound ("scream" relative to "punch"). These results are consistent with an arousal-bias competition model [Mather and Sutherland (Perspectives in Psychological Sciences 6:114-133, 2011)], suggesting that emotional arousal modulates top-down attentional control settings (emotional regulation) with age.

Sr{sub 2}SmNbO{sub 6} perovskite: Synthesis, characterization and density functional theory calculations

Energy Technology Data Exchange (ETDEWEB)

Dutta, Alo, E-mail: alo_dutta@yahoo.com [Department of Condensed Matter Physics and Material Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector III, Salt Lake, Kolkata, 700106 (India); Mukhopadhyay, P.K. [Department of Condensed Matter Physics and Material Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector III, Salt Lake, Kolkata, 700106 (India); Sinha, T.P. [Department of Physics, Bose Institute, 93/1 Acharya Prafulla Chandra Road, Kolkata, 700 009 (India); Shannigrahi, Santiranjan [Institute of Materials Research and Engineering, Agency for Science Technology and Research, 3 Research Link, Singapore, 117602 (Singapore); Himanshu, A.K.; Sen, Pintu; Bandyopadhyay, S.K. [Variable Energy Cyclotron Centre, 1/AF Bidhannagar, Kolkata, 700064 (India)

2016-08-15

The density functional theory (DFT) under the generalized gradient approximation (GGA) has been used to investigate the electronic structure of double perovskite oxide Sr{sub 2}SmNbO{sub 6} synthesized by the solid-state reaction technique. The Rietveld refinement of the X-ray diffraction pattern of the sample shows the monoclinic P2{sub 1}/n phase at room temperature. The X-ray photoemission spectrum (XPS) of the material is collected in the energy window of 0–1200 eV. The chemical shift of the constituent elements calculated from the core level XPS spectra is used to analyze the covalency between the O anion and Sm/Nb cations. The valence band (VB) XPS spectrum is compared with the calculated VB spectrum using partial density of states in a standard way. The Raman spectrum is employed to investigate the phonon modes of the material in the monoclinic phase. Lorentzian lines are used to fit the experimental Raman spectrum, which present 24 phonon modes corresponding to the stretching and banding of NbO{sub 6}/SmO{sub 6} octahedra and translational motion of Sr along the Sr−O bond. The discrepancy between the measured and calculated band gap values has been removed by applying modified Becke-Johnson (mBJ) potential in the DFT calculations. The experimental optical band gap obtained from the UV–visible reflectance spectrum is found to be 3.42 eV, which is well matched with the DFT calculated value of 3.2 eV, and suggests the semiconducting nature of the material. The real (ε′) and imaginary (ε″) parts of the optical dielectric constant as a function of energy along the x-, y- and z-polarization directions using mBJ potential are calculated. The collective vibrational modes of the atoms, the Born effective charge of the ions and their effect on the static dielectric constant of the material are studied using DFT. The calculated value of static dielectric constant for SSN is found to be 41.3. - Highlights: • Electronic structure and dynamical

Sr_2SmNbO_6 perovskite: Synthesis, characterization and density functional theory calculations

International Nuclear Information System (INIS)

Dutta, Alo; Mukhopadhyay, P.K.; Sinha, T.P.; Shannigrahi, Santiranjan; Himanshu, A.K.; Sen, Pintu; Bandyopadhyay, S.K.

2016-01-01

The density functional theory (DFT) under the generalized gradient approximation (GGA) has been used to investigate the electronic structure of double perovskite oxide Sr_2SmNbO_6 synthesized by the solid-state reaction technique. The Rietveld refinement of the X-ray diffraction pattern of the sample shows the monoclinic P2_1/n phase at room temperature. The X-ray photoemission spectrum (XPS) of the material is collected in the energy window of 0–1200 eV. The chemical shift of the constituent elements calculated from the core level XPS spectra is used to analyze the covalency between the O anion and Sm/Nb cations. The valence band (VB) XPS spectrum is compared with the calculated VB spectrum using partial density of states in a standard way. The Raman spectrum is employed to investigate the phonon modes of the material in the monoclinic phase. Lorentzian lines are used to fit the experimental Raman spectrum, which present 24 phonon modes corresponding to the stretching and banding of NbO_6/SmO_6 octahedra and translational motion of Sr along the Sr−O bond. The discrepancy between the measured and calculated band gap values has been removed by applying modified Becke-Johnson (mBJ) potential in the DFT calculations. The experimental optical band gap obtained from the UV–visible reflectance spectrum is found to be 3.42 eV, which is well matched with the DFT calculated value of 3.2 eV, and suggests the semiconducting nature of the material. The real (ε′) and imaginary (ε″) parts of the optical dielectric constant as a function of energy along the x-, y- and z-polarization directions using mBJ potential are calculated. The collective vibrational modes of the atoms, the Born effective charge of the ions and their effect on the static dielectric constant of the material are studied using DFT. The calculated value of static dielectric constant for SSN is found to be 41.3. - Highlights: • Electronic structure and dynamical properties of Sr_2SmNbO_6 (SSN

Photoion mass spectroscopy and valence photoionization of hypoxanthine, xanthine and caffeine

Energy Technology Data Exchange (ETDEWEB)

Feyer, Vitaliy, E-mail: vitaliy.feyer@elettra.trieste.it [Sincrotrone Trieste, in Area Science Park, I-34012 Basovizza (Trieste) (Italy); Plekan, Oksana [Sincrotrone Trieste, in Area Science Park, I-34012 Basovizza (Trieste) (Italy)] [Institute of Electron Physics, 21 Universitetska St., 88017 Uzhgorod (Ukraine); Richter, Robert [Sincrotrone Trieste, in Area Science Park, I-34012 Basovizza (Trieste) (Italy); Coreno, Marcello [CNR-IMIP, Area della Ricerca di Roma 1, CP10, I-00016 Monterotondo Scalo (Italy)] [CNR-Laboratorio Nazionale TASC-INFM, I-34012 Basovizza (Trieste) (Italy); Prince, Kevin C. [Sincrotrone Trieste, in Area Science Park, I-34012 Basovizza (Trieste) (Italy)] [CNR-Laboratorio Nazionale TASC-INFM, I-34012 Basovizza (Trieste) (Italy)

2009-03-30

Photoionization mass spectra of hypoxanthine, xanthine and caffeine were measured using the photoelectron-photoion coincidence technique and noble gas resonance radiation at energies from 8.4 to 21.2 eV for ionization. The fragmentation patterns for these compounds show that hydrogen cyanide is the main neutral loss species at higher photon energies, while photoionization below 16.67 eV led predominantly to the parent ion. The valence photoelectron spectra of this family of molecules were measured over an extended energy range, including the inner C, N and O 2s valence orbitals. The observed ion fragments were related to ionization of the valence orbitals.

Band gap bowings and anomalous pressure effects in III–V nitride alloys: Role of In-segregation

DEFF Research Database (Denmark)

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

2011-01-01

Using ab initio calculations a comparison between InxGa1-xN, InxAl1-xN and GaxAl1-xN is performed to examine the role of indium in nitride alloys. The band gap, Eg, as well as its pressure coefficient, dEg/dp, are studied as functions of chemical composition, x. Following theoretical...... are most pronounced in InxAl1-xN, (with x=0.25) and depend strongly on clustering geometry. It is shown that the In–N bonds are shortened when more than one In-cation is bound to one nitrogen anion. The strong hybridization of wave functions (In-p,d-states and N-p-states) at the top of the valence band...

Korteweg-deVries-Burgers (KdVB) equation in a five component cometary plasma with kappa described electrons and ions

Science.gov (United States)

Michael, Manesh; Willington, Neethu T.; Jayakumar, Neethu; Sebastian, Sijo; Sreekala, G.; Venugopal, Chandu

2016-12-01

We investigate the existence of ion-acoustic shock waves in a five component cometary plasma consisting of positively and negatively charged oxygen ions, kappa described hydrogen ions, hot solar electrons, and slightly colder cometary electrons. The KdVB equation has been derived for the system, and its solution plotted for different kappa values, oxygen ion densities, as well as the temperature ratios for the ions. It is found that the amplitude of the shock wave decreases with increasing kappa values. The strength of the shock profile decreases with increasing temperatures of the positively charged oxygen ions and densities of negatively charged oxygen ions.

Graphical linking of MO multicenter bond index and VB structures. II-5-c rings and 6-c heterocyclic rings

International Nuclear Information System (INIS)

Bollini, Carlos Guido; Giambiagi, Mario; Giambiagi, Myriam Segre de; Figueiredo, Aloysio Paiva de

2001-02-01

Through the graphical method proposed it is possible to set a link between an MO multicenter bond index and VB structures. The value of the index depends on the order of the atoms involved if they are more than three. For 5-c rings three basic structures are required; the eventually different values are 12. Unlike the 6-c case it may happen that different pairs of basic structures are used to build the same polygon. For the 6-c rings including heteroatoms the original degeneracy of benzene splits leading eventually to 60 different I ring values. (author)

Clustering of low-valence particles: structure and kinetics.

Science.gov (United States)

Markova, Olga; Alberts, Jonathan; Munro, Edwin; Lenne, Pierre-François

2014-08-01

We compute the structure and kinetics of two systems of low-valence particles with three or six freely oriented bonds in two dimensions. The structure of clusters formed by trivalent particles is complex with loops and holes, while hexavalent particles self-organize into regular and compact structures. We identify the elementary structures which compose the clusters of trivalent particles. At initial stages of clustering, the clusters of trivalent particles grow with a power-law time dependence. Yet at longer times fusion and fission of clusters equilibrates and clusters form a heterogeneous phase with polydispersed sizes. These results emphasize the role of valence in the kinetics and stability of finite-size clusters.

Density Functional Theory Calculations Revealing Metal-like Band Structures for Ultrathin Ge {111} and {211} Surface Layers.

Science.gov (United States)

Tan, Chih-Shan; Huang, Michael Hsuan-Yi

2018-05-21

To find out if germanium should also possess facet-dependent electrical conductivity properties, surface state density functional theory (DFT) calculations were performed on 1-6 layers of Ge (100), (110), (111), and (211) planes. Tunable Ge (100) and (110) planes always present the same semiconducting band structure with a band gap of 0.67 eV expected of bulk germanium. In contrast, 1, 2, 4, and 5 layers of Ge (111) and (211) plane models show metal-like band structures with continuous density of states (DOS) throughout the entire band. For 3 and 6 layers of Ge (111) and (211) plane models, the normal semiconducting band structure was obtained. The plane layers with metal-like band structures also show Ge-Ge bond length deviations and bond distortions, as well as significantly different 4s and 4p frontier orbital electron count and their relative percentages integrated over the valence and conduction bands from those of the semiconducting state. These differences should contribute to strikingly dissimilar band structures. The calculation results suggest observation of facet-dependent electrical conductivity properties of germanium materials, and transistors made of germanium may also need to consider the facet effects with shrinking dimensions approaching 3 nm. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Calculation of band alignments and quantum confinement effects in zero- and one-dimensional pseudomorphic structures

International Nuclear Information System (INIS)

Yang, M.; Sturm, J.C.; Prevost, J.

1997-01-01

The strain field distributions and band lineups of zero-dimensional and one-dimensional strained pseudomorphic semiconductor particles inside a three-dimensional matrix of another semiconductor have been studied. The resulting strain in the particle and the matrix leads to band alignments considerably different from that in the conventional two-dimensional (2D) pseudomorphic growth case. The models are first applied to an ideal spherical and cylindrical Si 1-x Ge x particle in a large Si matrix. In contrast to the 2D case, the band alignments for both structures are predicted to be strongly type II, where the conduction-band edge and the valence-band edge of the Si matrix are both significantly lower than those in the Si 1-x Ge x inclusion, respectively. Band lineups and the lowest electron endash heavy-hole transition energies of a pseudomorphic V-groove Si 1-x Ge x quantum wire inside a large Si matrix have been calculated numerically for different size structures. The photoluminescence energies of a large Si 1-x Ge x V-groove structure on Si will be lower than those of conventional 2D strained Si 1-x Ge x for similar Ge contents. copyright 1997 The American Physical Society

The bidirectional congruency effect of brightness-valence metaphoric association in the Stroop-like and priming paradigms.

Science.gov (United States)

Huang, Yanli; Tse, Chi-Shing; Xie, Jiushu

2017-11-04

The conceptual metaphor theory (Lakoff & Johnson, 1980, 1999) postulates a unidirectional metaphoric association between abstract and concrete concepts: sensorimotor experience activated by concrete concepts facilitates the processing of abstract concepts, but not the other way around. However, this unidirectional view has been challenged by studies that reported a bidirectional metaphoric association. In three experiments, we tested the directionality of the brightness-valence metaphoric association, using Stroop-like paradigm, priming paradigm, and Stroop-like paradigm with a go/no-go manipulation. Both mean and vincentile analyses of reaction time data were performed. We showed that the directionality of brightness-valence metaphoric congruency effect could be modulated by the activation level of the brightness/valence information. Both brightness-to-valence and valence-to-brightness metaphoric congruency effects occurred in the priming paradigm, which could be attributed to the presentation of prime that pre-activated the brightness or valence information. However, in the Stroop-like paradigm the metaphoric congruency effect was only observed in the brightness-to-valence direction, but not in the valence-to-brightness direction. When the go/no-go manipulation was used to boost the activation of word meaning in the Stroop-like paradigm, the valence-to-brightness metaphoric congruency effect was observed. Vincentile analyses further revealed that valence-to-brightness metaphoric congruency effect approached significance in the Stroop-like paradigm when participants' reaction times were slower (at around 490ms). The implications of the current findings on the conceptual metaphor theory and embodied cognition are discussed. Copyright © 2017 Elsevier B.V. All rights reserved.

Determination of band-structure parameters of Pbsub(1-x)Snsub(x)Te narrow-gap semiconductor from infrared Faraday rotation

International Nuclear Information System (INIS)

Sizov, F.F.; Lashkarev, G.V.; Martynchuk, E.K.

1977-01-01

The temeprature dependences of Faraday rotation in Pbsub(1-x)Snsub(x)Te of p type with the hole density 3x10 16 -2.2x10 18 cm -3 are studied in the range 40-370 K and in the spectral interval 4-16 μm. The analysis of interband Faraday rotation confirms a conclusion made by the authors earlier that the g factor for the c band (gsub(c)) is positive, for the v band (gsub(v))-negative and that [gsub(c)] > [gsub(v)]. The temperature dependences of carrier effective masses are investigated on the basis of the two-band model. It is demonstrated that for T < 200 K the Faraday effective mass of holes near the ceiling of the valency band varies in direct proportion to the width of the forbidden band. The temperature increase of the Faraday effective mass of current carriers, which is faster than that of the effective electron mass, is discovered, and this is related to the effect of the heavy hole band

Cerium valence change in the solid solutions Ce(Rh1-xRux)Sn

International Nuclear Information System (INIS)

Niehaus, Oliver; Riecken, Jan F.; Winter, Florian; Poettgen, Rainer; Muenster Univ.; Abdala, Paula M.; Chevalier, Bernard

2013-01-01

The solid solutions Ce(Rh 1-x Ru x )Sn were investigated by means of susceptibility measurements, specific heat, electrical resistivity, X-ray absorption spectroscopy (XAS), and 119 Sn Moessbauer spectroscopy. Magnetic measurements as well as XAS data show a cerium valence change in dependence on the ruthenium content. Higher ruthenium content causes an increase from 3.22 to 3.45 at 300 K. Furthermore χ and χ -1 data indicate valence fluctuation for cerium as a function of temperature. For example, Ce(Rh 0.8 Ru 0.2 )Sn exhibits valence fluctuations between 3.42 and 3.32 in the temperature range of 10 to 300 K. This could be proven by using the interconfiguration fluctuation (ICF) model introduced by Sales and Wohlleben. Cerium valence change does not influence the tin atoms as proven by 119 Sn Moessbauer spectroscopy, but it influences the electrical properties. Ce(Rh 0.9 Ru 0.1 )Sn behaves like a typical valence fluctuating compound, and higher ruthenium content causes an increase of the metallic behavior. (orig.)

A model on valence state evaluation of TRU nuclides in reprocessing solutions

International Nuclear Information System (INIS)

Uchiyama, Gunzo; Fujine, Sachio; Yoshida, Zenko; Maeda, Mitsuru; Motoyama, Satoshi.

1998-02-01

A mathematical model was developed to evaluate the valence state of TRU nuclides in reprocessing process solutions. The model consists of mass balance equations, Nernst equations, reaction rate equations and electrically neutrality equations. The model is applicable for the valence state evaluation of TRU nuclides in both steady state and transient state conditions in redox equilibrium. The valence state which is difficult to measure under high radiation and multi component conditions is calculated by the model using experimentally measured data for the TRU nuclide concentrations, nitric acid and redox reagent concentrations, electrode potential and solution temperature. (author)

Valency stabilization of Polyvalent Iron Ions in Solution By some Organic additives during Gamma Irradiation

International Nuclear Information System (INIS)

Barakat, M.F.; Abdel Hamid, M.M.

2012-01-01

Valency stabilization of polyvalent ions in gamma irradiated aqueous solutions is sometimes necessary for the success of some chemical operations. In some previous publications valency stabilization of some polyvalent ions in solution upon gamma irradiation was achieved by using additives capable of interacting with the oxidizing or reducing species formed by water radiolysis in the medium. The results showed that the duration of valency stabilization depends on the concentration of the additives used.In the present work, a series of some organic additives has been used to investigate their capability in inducing valency stabilization of polyvalent iron ions when subjected to extended gamma irradiation periods. The results showed that the efficiency of valency stabilization depends on the amount and chemical structure of the organic additive used

Valence and Magnetic Transitions in YbMn2Ge2-Applied Pressure

International Nuclear Information System (INIS)

Hofmann, M.; Link, P.; Campbell, S.J.; Goncharenko, I.

2005-01-01

Full text: Rare-earth intermetallic compounds containing ytterbium exhibit a wide range of interesting and unusual physical and magnetic properties. This occurs mainly as a result of their mixed valence states (II/III) or changes from one valence state to the other. We have recently determined the magnetic structures of tetragonal YbMn 2 Ge 2 (I4/mmm) by powder neutron diffraction experiments and demonstrated that YbMn 2 Ge 2 has a planar antiferromagnetic structure below T N1 ∼ 510 K with a canted antiferromagnetic structure below T N2 ∼ 185 K. As applied pressure favours changes in the valence character of intermediate valence systems and correspondingly influences the magnetic behaviour, we have investigated the effects of applied pressure on YbMn 2 Ge 2 . Analyses of our in situ neutron diffraction experiments (T=1.5-300 K; p=0-2.7 GPa), reveal a distinct change in magnetic structure and a sharp drop in the a-lattice parameter above ∼ 1.4 GPa with the changes associated with a valence transition. A full account of these effects will be discussed in relation to our current photoelectron spectroscopy measurements of YbMn 2 Ge 2 . (authors)

Approach and withdrawal tendencies during written word processing: effects of task, emotional valence and emotional arousal

OpenAIRE

Citron, Francesca Maria Marina; Abugaber, David; Herbert, Cornelia

2016-01-01

The affective dimensions of emotional valence and emotional arousal affect processing of verbal and pictorial stimuli. Traditional emotional theories assume a linear relationship between these dimensions, with valence determining the direction of a behaviour (approach vs. withdrawal) and arousal its intensity or strength. In contrast, according to the valence-arousal conflict theory, both dimensions are interactively related: positive valence and low arousal (PL) are associated with an implic...

Magnetic dichroism in UV photoemission at off-normal emission: Study of the valence bands

International Nuclear Information System (INIS)

Venus, D.; Kuch, W.; Lin, M.; Schneider, C.M.; Ebert, H.; Kirschner, J.

1997-01-01

Magnetic dichroism of angle-resolved UV photoemission from fcc Co/Cu(001) thin films has been measured using linearly p-polarized light, and a coplanar geometry where the light and photoelectron wave vectors are antiparallel, and both are perpendicular to the in-plane sample magnetization. This geometry emphasizes information about state dispersion due to the crystalline symmetry. An orderly dispersion of the features in the magnetic dichroism over a wide range of off-normal angles of electron emission is related in detail to the bulk band structure of fcc Co. The measurements confirm the practical utility of magnetic dichroism experiments as a relatively simple complement to spin-resolved photoemission. copyright 1997 The American Physical Society

Photoluminescence and Band Alignment of Strained GaAsSb/GaAs QW Structures Grown by MBE on GaAs

Directory of Open Access Journals (Sweden)

Nigamananda Samal

2010-02-01

Full Text Available An in-depth optimization of growth conditions and investigation of optical properties including discussions on band alignment of GaAsSb/GaAs quantum well (QW on GaAs by molecular beam epitaxy (MBE are reported. Optimal MBE growth temperature of GaAsSb QW is found to be 470 ± 10 °C. GaAsSb/GaAs QW with Sb content ~0.36 has a weak type-II band alignment with valence band offset ratio QV ~1.06. A full width at half maximum (FWHM of ~60 meV in room temperature (RT photoluminescence (PL indicates fluctuation in electrostatic potential to be less than 20 meV. Samples grown under optimal conditions do not exhibit any blue shift of peak in RT PL spectra under varying excitation.

Changing the conversation: the influence of emotions on conversational valence and alcohol consumption.

Science.gov (United States)

Hendriks, Hanneke; van den Putte, Bas; de Bruijn, Gert-Jan

2014-10-01

Health campaign effects may be improved by taking interpersonal communication processes into account. The current study, which employed an experimental, pretest-posttest, randomized exposure design (N = 208), investigated whether the emotions induced by anti-alcohol messages influence conversational valence about alcohol and subsequent persuasion outcomes. The study produced three main findings. First, an increase in the emotion fear induced a negative conversational valence about alcohol. Second, fear was most strongly induced by a disgusting message, whereas a humorous appeal induced the least fear. Third, a negative conversational valence elicited healthier binge drinking attitudes, subjective norms, perceived behavioral control, intentions, and behaviors. Thus, health campaign planners and health researchers should pay special attention to the emotional characteristics of health messages and should focus on inducing a healthy conversational valence.

Vanadium K XANES of synthetic olivine: Valence determinations and crystal orientation effects

International Nuclear Information System (INIS)

Sutton, S.R.; Newville, M.

2005-01-01

Vanadium can exist in a large number of valence states in nature (2+?, 3+, 4+ and 5+) and determinations of V valence is therefore valuable in defining the oxidation states of earth and planetary materials over a large redox range. Synchrotron-based x-ray absorption near edge structure (XANES) spectroscopy is well-suited for measurements of V valence with ∼micrometer spatial resolution and ∼ppm elemental sensitivity. Applications of microXANES have been demonstrated for basaltic glasses. Applications to minerals are feasible but complicated by orientation effects (e.g. due to polarization of the synchrotron x-ray beam) and some results for spinel have been reported. Here we report initial results for olivine from laboratory crystallization ex-periments. The goal is to define the valence partition-ing between olivine and melt and quantify the magnitude of orientation effects, the latter tested by measuring grains at a variety of orientations in the same charge.

Optoelectronic properties of valence-state-controlled amorphous niobium oxide

Science.gov (United States)

Onozato, Takaki; Katase, Takayoshi; Yamamoto, Akira; Katayama, Shota; Matsushima, Koichi; Itagaki, Naho; Yoshida, Hisao; Ohta, Hiromichi

2016-06-01

In order to understand the optoelectronic properties of amorphous niobium oxide (a-NbO x ), we have investigated the valence states, local structures, electrical resistivity, and optical absorption of a-NbO x thin films with various oxygen contents. It was found that the valence states of Nb ion in a-NbO x films can be controlled from 5+  to 4+  by reducing oxygen pressure during film deposition at room temperature, together with changing the oxide-ion arrangement around Nb ion from Nb2O5-like to NbO2-like local structure. As a result, a four orders of magnitude reduction in the electrical resistivity of a-NbO x films was observed with decreasing oxygen content, due to the carrier generation caused by the appearance and increase of an oxygen-vacancy-related subgap state working as an electron donor. The tunable optoelectronic properties of a-NbO x films by valence-state-control with oxygen-vacancy formation will be useful for potential flexible optoelectronic device applications.

Basic features of the pion valence-quark distribution function

Energy Technology Data Exchange (ETDEWEB)

Chang, Lei [CSSM, School of Chemistry and Physics, University of Adelaide, Adelaide, SA 5005 (Australia); Mezrag, Cédric; Moutarde, Hervé [Centre de Saclay, IRFU/Service de Physique Nucléaire, F-91191 Gif-sur-Yvette (France); Roberts, Craig D. [Physics Division, Argonne National Laboratory, Argonne, IL 60439 (United States); Rodríguez-Quintero, Jose [Departamento de Física Aplicada, Facultad de Ciencias Experimentales, Universidad de Huelva, Huelva E-21071 (Spain); Tandy, Peter C. [Center for Nuclear Research, Department of Physics, Kent State University, Kent, OH 44242 (United States)

2014-10-07

The impulse-approximation expression used hitherto to define the pion's valence-quark distribution function is flawed because it omits contributions from the gluons which bind quarks into the pion. A corrected leading-order expression produces the model-independent result that quarks dressed via the rainbow–ladder truncation, or any practical analogue, carry all the pion's light-front momentum at a characteristic hadronic scale. Corrections to the leading contribution may be divided into two classes, responsible for shifting dressed-quark momentum into glue and sea-quarks. Working with available empirical information, we use an algebraic model to express the principal impact of both classes of corrections. This enables a realistic comparison with experiment that allows us to highlight the basic features of the pion's measurable valence-quark distribution, q{sup π}(x); namely, at a characteristic hadronic scale, q{sup π}(x)∼(1−x){sup 2} for x≳0.85; and the valence-quarks carry approximately two-thirds of the pion's light-front momentum.

Electronic energy states of HfSe/sub 2/ and NbSe/sub 2/ by low energy electron loss spectroscopy study

Energy Technology Data Exchange (ETDEWEB)

Ito, T; Iwami, M; Hiraki, A [Osaka Univ., Suita (Japan). Faculty of Engineering

1981-06-01

Low energy electron loss spectroscopy (ELS) study was performed on 1T-HfSe/sub 2/ (group IVB metal compound) and 2H-NbSe/sub 2/ (group VB metal compound) by using incident electron energies of 30-250 eV. From the loss data in the second derivative form, maxima in density-of-states in the conduction band of the compounds were deduced through the information on the filled core states by X-ray photoelectron spectroscopy. The conduction band of the transition-metal dichalcogenides could be divided into two parts. The results are discussed in relation to the previous work on WS/sub 2/ (group VIB metal compound), and also to proposals based on band calculations and experimental studies on the transition-metal dichalcogenides with constituent metals of group IVB, VB and VIB.

Probing the graphite band structure with resonant soft-x-ray fluorescence

Energy Technology Data Exchange (ETDEWEB)

Carlisle, J.A.; Shirley, E.L.; Hudson, E.A. [Lawrence Berkeley National Lab., CA (United States)] [and others

1997-04-01

Soft x-ray fluorescence (SXF) spectroscopy using synchrotron radiation offers several advantages over surface sensitive spectroscopies for probing the electronic structure of complex multi-elemental materials. Due to the long mean free path of photons in solids ({approximately}1000 {angstrom}), SXF is a bulk-sensitive probe. Also, since core levels are involved in absorption and emission, SXF is both element- and angular-momentum-selective. SXF measures the local partial density of states (DOS) projected onto each constituent element of the material. The chief limitation of SXF has been the low fluorescence yield for photon emission, particularly for light elements. However, third generation light sources, such as the Advanced Light Source (ALS), offer the high brightness that makes high-resolution SXF experiments practical. In the following the authors utilize this high brightness to demonstrate the capability of SXF to probe the band structure of a polycrystalline sample. In SXF, a valence emission spectrum results from transitions from valence band states to the core hole produced by the incident photons. In the non-resonant energy regime, the excitation energy is far above the core binding energy, and the absorption and emission events are uncoupled. The fluorescence spectrum resembles emission spectra acquired using energetic electrons, and is insensitive to the incident photon`s energy. In the resonant excitation energy regime, core electrons are excited by photons to unoccupied states just above the Fermi level (EF). The absorption and emission events are coupled, and this coupling manifests itself in several ways, depending in part on the localization of the empty electronic states in the material. Here the authors report spectral measurements from highly oriented pyrolytic graphite.

Conduction Mechanism of Valence Change Resistive Switching Memory: A Survey

Directory of Open Access Journals (Sweden)

Ee Wah Lim

2015-09-01

Full Text Available Resistive switching effect in transition metal oxide (TMO based material is often associated with the valence change mechanism (VCM. Typical modeling of valence change resistive switching memory consists of three closely related phenomena, i.e., conductive filament (CF geometry evolution, conduction mechanism and temperature dynamic evolution. It is widely agreed that the electrochemical reduction-oxidation (redox process and oxygen vacancies migration plays an essential role in the CF forming and rupture process. However, the conduction mechanism of resistive switching memory varies considerably depending on the material used in the dielectric layer and selection of electrodes. Among the popular observations are the Poole-Frenkel emission, Schottky emission, space-charge-limited conduction (SCLC, trap-assisted tunneling (TAT and hopping conduction. In this article, we will conduct a survey on several published valence change resistive switching memories with a particular interest in the I-V characteristic and the corresponding conduction mechanism.

A facilitative effect of negative affective valence on working memory.

Science.gov (United States)

Gotoh, Fumiko; Kikuchi, Tadashi; Olofsson, Ulrich

2010-06-01

Previous studies have shown that negatively valenced information impaired working memory performance due to an attention-capturing effect. The present study examined whether negative valence could also facilitate working memory. Affective words (negative, neutral, positive) were used as retro-cues in a working memory task that required participants to remember colors at different spatial locations on a computer screen. Following the cue, a target detection task was used to either shift attention to a different location or keep attention at the same location as the retro-cue. Finally, participants were required to discriminate the cued color from a set of distractors. It was found that negative cues yielded shorter response times (RTs) in the attention-shift condition and longer RTs in the attention-stay condition, compared with neutral and positive cues. The results suggest that negative affective valence may enhance working memory performance (RTs), provided that attention can be disengaged.

The power of emotional valence – From cognitive to affective processes in reading

Directory of Open Access Journals (Sweden)

Ulrike eAltmann

2012-06-01

Full Text Available The comprehension of stories requires the reader to imagine the cognitive and affective states of the characters. The content of many stories is unpleasant, as they often deal with conflict, disturbance or crisis. Nevertheless, unpleasant stories can be liked and enjoyed. In this fMRI study, we used a parametric approach to examine (1 the capacity of increasing negative valence of story contents to activate the mentalizing network (cognitive and affective theory of mind, ToM, and (2 the neural substrate of liking negatively valenced narratives. A set of 80 short narratives was compiled, ranging from neutral to negative emotional valence. For each story mean rating values on valence and liking were obtained from a group of 32 participants in a prestudy, and later included as parametric regressors in the fMRI analysis. Another group of 24 participants passively read the narratives in a 3 Tesla MRI scanner. Results revealed a stronger engagement of affective ToM-related brain areas with increasingly negative story valence. Stories that were unpleasant, but simulatiously liked, selectively engaged the medial prefrontal cortex (mPFC, which might reflect the moral exploration of the story content. Further analysis showed that the more the mPFC becomes engaged during the reading of negatively valenced stories, the more coactivation can be observed in other brain areas related to the neural processing of affective ToM and empathy.

Spin Dynamics and Magnetic Ordering in Mixed Valence Systems

DEFF Research Database (Denmark)

Shapiro, S. M.; Bjerrum Møller, Hans; Axe, J. D.

1978-01-01

. 0 meV at the transition to the alpha phase. The temperature independence of the susceptibility within the gamma phase cannot be simply reconciled with the temperature dependence of the valence within the gamma phase. TmSe is shown to order in a type I antiferromagnetic structure below T//N similar 3....... 2 K. The magnetic phase diagram is understood as a successive domain reorientation and a metamagnetic phase transition for T less than 3 K with increasing field. The mixed valence nature manifests itself in a reduced moment and a markedly altered crystal field. Another sample of TmSe with a lattice...

Graphical linking of MO multicenter bond index and VB structures. II-5-c rings and 6-c heterocyclic rings

CERN Document Server

Bollini, C G; Giambiagi, M

2001-01-01

Through the graphical method proposed it is possible to set a link between an MO multicenter bond index and VB structures. The value of the index depends on the order of the atoms involved if they are more than three. For 5-c rings three basic structures are required; the eventually different values are 12. Unlike the 6-c case it may happen that different pairs of basic structures are used to build the same polygon. For the 6-c rings including heteroatoms the original degeneracy of benzene splits leading eventually to 60 different I sub r sub i sub n sub g values.

Band structure and optical properties of sinusoidal superlattices: ZnSe1-xTex

International Nuclear Information System (INIS)

Yang, G.; Lee, S.; Furdyna, J. K.

2000-01-01

This paper examines the band structure and optical selection rules in superlattices with a sinusoidal potential profile. The analysis is motivated by the recent successful fabrication of high quality ZnSe 1-x Te x superlattices in which the composition x varies sinusoidally along the growth direction. Although the band alignment in the ZnSe 1-x Te x sinusoidal superlattices is staggered (type II), they exhibit unexpectedly strong photoluminescence, thus suggesting interesting optical behavior. The band structure of such sinusoidal superlattices is formulated in terms of the nearly-free-electron (NFE) approximation, in which the superlattice potential is treated as a perturbation. The resulting band structure is unique, characterized by a single minigap separating two wide, free-electron-like subbands for both electrons and holes. Interband selection rules are derived for optical transitions involving conduction and valence-band states at the superlattice Brillouin-zone center, and at the zone edge. A number of transitions are predicted due to wave-function mixing of different subband states. It should be noted that the zone-center and zone-edge transitions are especially easy to distinguish in these superlattices because of the large width of the respective subbands. The results of the NFE approximation are shown to hold surprisingly well over a wide range of parameters, particularly when the period of the superlattice is short. (c) 2000 The American Physical Society

Contribution to the study of higher valency states of americium

International Nuclear Information System (INIS)

Langlet, Jean.

1976-01-01

Study of the chemistry of the higher valencies of americium in aqueous solutions and especially the autoreduction phenomenon. First a purification method of americium solutions is studied by precipitation, solvent extraction and ion exchange chromatography. Studies of higher valency states chemical properties are disturbed by the autoreduction phenomenon changing Am VI and Am V in Am III more stable. Stabilization of higher valency states, characterized by a steady concentration of Am VI in solution, can be done by complexation of Am VI and Am V ions or by a protecting effect of foreign ions. The original medium used has a complexing effect by SO 4 2- ions and a protecting effect by the system S 2 O 8 2- -Ag + consuming H 2 O 2 main reducing agent produced by water radiolysis. These effects are shown by the study of Am VI in acid and basic solutions. A mechanism of the stabilization effect is given [fr

Easy handling of tectonic data: the programs TectonicVB for Mac and TectonicsFP for Windows™

Science.gov (United States)

Ortner, Hugo; Reiter, Franz; Acs, Peter

2002-12-01

TectonicVB for Macintosh and TectonicsFP for Windows TM operating systems are two menu-driven computer programs which allow the shared use of data on these environments. The programs can produce stereographic plots of orientation data (great circles, poles, lineations). Frequently used statistical procedures like calculation of eigenvalues and eigenvectors, calculation of mean vector with concentration parameters and confidence cone can be easily performed. Fault data can be plotted in stereographic projection (Angelier and Hoeppener plots). Sorting of datasets into homogeneous subsets and rotation of tectonic data can be performed in interactive two-diagram windows. The paleostress tensor can be calculated from fault data sets using graphical (calculation of kinematic axes and right dihedra method) or mathematical methods (direct inversion or numerical dynamical analysis). The calculations can be checked in dimensionless Mohr diagrams and fluctuation histograms.

Band-structure calculations of noble-gas and alkali halide solids using accurate Kohn-Sham potentials with self-interaction correction

International Nuclear Information System (INIS)

Li, Y.; Krieger, J.B.; Norman, M.R.; Iafrate, G.J.

1991-01-01

The optimized-effective-potential (OEP) method and a method developed recently by Krieger, Li, and Iafrate (KLI) are applied to the band-structure calculations of noble-gas and alkali halide solids employing the self-interaction-corrected (SIC) local-spin-density (LSD) approximation for the exchange-correlation energy functional. The resulting band gaps from both calculations are found to be in fair agreement with the experimental values. The discrepancies are typically within a few percent with results that are nearly the same as those of previously published orbital-dependent multipotential SIC calculations, whereas the LSD results underestimate the band gaps by as much as 40%. As in the LSD---and it is believed to be the case even for the exact Kohn-Sham potential---both the OEP and KLI predict valence-band widths which are narrower than those of experiment. In all cases, the KLI method yields essentially the same results as the OEP

Evaluative conditioning induces changes in sound valence

Directory of Open Access Journals (Sweden)

Anna C. Bolders

2012-04-01

Full Text Available Evaluative Conditioning (EC has hardly been tested in the auditory domain, but it is a potentially valuable research tool. In Experiment 1 we investigated whether the affective evaluation of short environmental sounds can be changed using affective words as unconditioned stimuli (US. Congruence effects on an affective priming task (APT for conditioned sounds demonstrated successful EC. Subjective ratings for sounds paired with negative words changed accordingly. In Experiment 2 we investigated whether the acquired valence remains stable after repeated presentation of the conditioned sound without the US or whether extinction occurs. The acquired affective value remained present, albeit weaker, even after 40 extinction trials. These results warrant the use of EC to study processing of short environmental sounds with acquired valence, even if this requires repeated stimulus presentations. This paves the way for studying processing of affective environmental sounds while effectively controlling low level-stimulus properties.

Asymmetric band offsets in silicon heterojunction solar cells: Impact on device performance

Energy Technology Data Exchange (ETDEWEB)

Seif, Johannes Peter, E-mail: johannes.seif@alumni.epfl.ch; Ballif, Christophe; De Wolf, Stefaan [Photovoltaics and Thin-Film Electronics Laboratory, Institute of Microengineering (IMT), Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de la Maladière 71b, CH-2002 Neuchâtel (Switzerland); Menda, Deneb; Özdemir, Orhan [Department of Physics, Yıldız Technical University, Davutpasa Campus, TR-34210 Esenler, Istanbul (Turkey); Descoeudres, Antoine; Barraud, Loris [CSEM, PV-Center, Jaquet-Droz 1, CH-2002 Neuchâtel (Switzerland)

2016-08-07

Amorphous/crystalline silicon interfaces feature considerably larger valence than conduction band offsets. In this article, we analyze the impact of such band offset asymmetry on the performance of silicon heterojunction solar cells. To this end, we use silicon suboxides as passivation layers—inserted between substrate and (front or rear) contacts—since such layers enable intentionally exacerbated band-offset asymmetry. Investigating all topologically possible passivation layer permutations and focussing on light and dark current-voltage characteristics, we confirm that to avoid fill factor losses, wider-bandgap silicon oxide films (of at least several nanometer thin) should be avoided in hole-collecting contacts. As a consequence, device implementation of such films as window layers—without degraded carrier collection—demands electron collection at the front and hole collection at the rear. Furthermore, at elevated operating temperatures, once possible carrier transport barriers are overcome by thermionic (field) emission, the device performance is mainly dictated by the passivation of its surfaces. In this context, compared to the standard amorphous silicon layers, the wide-bandgap oxide layers applied here passivate remarkably better at these temperatures, which may represent an additional benefit under practical operation conditions.

Beyond Valence and Magnitude: a Flexible Evaluative Coding System in the Brain

Science.gov (United States)

Gu, Ruolei; Lei, Zhihui; Broster, Lucas; Wu, Tingting; Jiang, Yang; Luo, Yue-jia

2013-01-01

Outcome evaluation is a cognitive process that plays an important role in our daily lives. In most paradigms utilized in the field of experimental psychology, outcome valence and outcome magnitude are the two major features investigated. The classical “independent coding model” suggest that outcome valence and outcome magnitude are evaluated by separate neural mechanisms that may be mapped onto discrete event-related potential (ERP) components: feedback-related negativity (FRN) and the P3, respectively. To examine this model, we presented outcome valence and magnitude sequentially rather than simultaneously. The results reveal that when only outcome valence or magnitude is known, both the FRN and the P3 encode that outcome feature; when both aspects of outcome are known, the cognitive functions of the two components dissociate: the FRN responds to the information available in the current context, while the P3 pattern depends on outcome presentation sequence. The current study indicates that the human evaluative system, indexed in part by the FRN and the P3, is more flexible than previous theories suggested. PMID:22019775

Coexistence of spherical states with deformed and superdeformed bands in doubly magic 40Ca; A shell model challenge

International Nuclear Information System (INIS)

Caurier, E.; Nowacki, F.; Menendez, J.; Poves, A.

2007-02-01

Large scale shell model calculations, with dimensions reaching 10 9 , are carried out to describe the recently observed deformed (ND) and superdeformed (SD) bands based on the first and second excited 0 + states of 40 Ca at 3.35 MeV and 5.21 MeV respectively. A valence space comprising two major oscillator shells, sd and pf, can accommodate most of the relevant degrees of freedom of this problem. The ND band is dominated by configurations with four particles promoted to the pf-shell (4p-4h in short). The SD band by 8p-8h configurations. The ground state of 40 Ca is strongly correlated, but the closed shell still amounts to 65%. The energies of the bands are very well reproduced by the calculations. The out-band transitions connecting the SD band with other states are very small and depend on the details of the mixing among the different np-nh configurations, in spite of that, the calculation describes them reasonably. For the in-band transition probabilities along the SD band, we predict a fairly constant transition quadrupole moment Q 0 (t) ∼ 70 e fm 2 up to J=10, that decreases toward the higher spins. We submit also that the J=8 states of the deformed and superdeformed band are maximally mixed. (authors)

Coexistence of spherical states with deformed and superdeformed bands in doubly magic 40Ca: A shell-model challenge

International Nuclear Information System (INIS)

Caurier, E.; Nowacki, F.; Menendez, J.; Poves, A.

2007-01-01

Large-scale shell-model calculations, with dimensions reaching 10 9 , are carried out to describe the recently observed deformed (ND) and superdeformed (SD) bands based on the first and second excited 0 + states of 40 Ca at 3.35 and 5.21 MeV, respectively. A valence space comprising two major oscillator shells, sd and pf, can accommodate most of the relevant degrees of freedom of this problem. The ND band is dominated by configurations with four particles promoted to the pf shell (4p-4h in short). The SD band by 8p-8h configurations. The ground state of 40 Ca is strongly correlated, but the closed shell still amounts to 65%. The energies of the bands are very well reproduced by the calculations. The out-band transitions connecting the SD band with other states are very small and depend on the details of the mixing among the different np-nh configurations; in spite of that, the calculation describes them reasonably. For the in-band transition probabilities along the SD band, we predict a fairly constant transition quadrupole moment Q 0 (t)∼170 e fm 2 up to J=10 that decreases toward the higher spins. We submit also that the J=8 states of the deformed and superdeformed bands are maximally mixed