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Journal articles on the topic 'Solids electronic structure'

Author: Grafiati

Published: 4 June 2021

Last updated: 2 February 2022

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1

Schwarz, Karlheinz, Peter Blaha, and S. B. Trickey. "Electronic structure of solids with WIEN2k." Molecular Physics 108, no. 21-23 (November 10, 2010): 3147–66. http://dx.doi.org/10.1080/00268976.2010.506451.

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2

Burdett, Jeremy K. "Electronic Structure and Properties of Solids." Journal of Physical Chemistry 100, no. 31 (January 1996): 13263–74. http://dx.doi.org/10.1021/jp953650b.

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3

Fulde, Peter. "Wavefunction-based electronic-structure calculations for solids." Nature Physics 12, no. 2 (February 2016): 106–7. http://dx.doi.org/10.1038/nphys3653.

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4

Freeman, A. J. "Structure and Electronic Properties of Complex Solids." Berichte der Bunsengesellschaft für physikalische Chemie 96, no. 11 (November 1992): 1512–18. http://dx.doi.org/10.1002/bbpc.19920961103.

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5

Mazin, I. I. "A school on the electronic structure of solids." Uspekhi Fizicheskih Nauk 155, no. 8 (1988): 735–36. http://dx.doi.org/10.3367/ufnr.0155.198808o.0735.

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6

Burdett, Jeremy K., and Gordon J. Miller. "Polyhedral clusters in solids. Electronic structure of pentlandite." Journal of the American Chemical Society 109, no. 13 (June 1987): 4081–91. http://dx.doi.org/10.1021/ja00247a039.

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7

Mazin, I. I. "A school on the electronic structure of solids." Soviet Physics Uspekhi 31, no. 8 (August 31, 1988): 783–84. http://dx.doi.org/10.1070/pu1988v031n08abeh004957.

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8

Bryant, Garnett W., and W. Jaskolski. "Electronic structure of quantum-dot molecules and solids." Physica E: Low-dimensional Systems and Nanostructures 13, no. 2-4 (March 2002): 293–96. http://dx.doi.org/10.1016/s1386-9477(01)00540-9.

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9

Voit, J. "Electronic Structure of Solids with Competing Periodic Potentials." Science 290, no. 5491 (October 20, 2000): 501–3. http://dx.doi.org/10.1126/science.290.5491.501.

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10

Prince, Kevin. "Electronic and geometric structure of solids and surfaces." Synchrotron Radiation News 7, no. 6 (November 1994): 12. http://dx.doi.org/10.1080/08940889408261310.

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11

Fulde, P. "Wavefunction methods in electronic-structure theory of solids." Advances in Physics 51, no. 3 (May 2002): 909–48. http://dx.doi.org/10.1080/00018730110116371.

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12

Ho, C. H., C. C. Wu, and Z. H. Cheng. "Crystal structure and electronic structure of GaSe1−xSx series layered solids." Journal of Crystal Growth 279, no. 3-4 (June 2005): 321–28. http://dx.doi.org/10.1016/j.jcrysgro.2005.02.042.

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13

Dücker, H., O. Hein, S. Knief, W. von Niessen, and Th Koslowski. "Theoretical approaches to the electronic structure of disordered solids." Journal of Electron Spectroscopy and Related Phenomena 100, no. 1-3 (October 1999): 105–18. http://dx.doi.org/10.1016/s0368-2048(99)00042-0.

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14

Khan, D. C., and P. K. Khowash. "Theoretical study of the electronic structure of covalent solids." Canadian Journal of Physics 69, no. 6 (June 1, 1991): 720–25. http://dx.doi.org/10.1139/p91-120.

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The aim of this work is to study theoretically the electronic structure of a number of ionic and covalent solids. The charges within each atomic region are calculated and a charge-transfer diagram is introduced to define a measure of the chemical bonding (ionic and (or) covalent) in these systems. The crystal-field splitting, 10 Dq, is determined for crystals with a 3d cation from the one-electron energy spectra and compared with available experiments. The transition between two of the valence levels is calculated wherever the corresponding X-ray photoelectron spectrometry or optical spectroscopic experimental data exist in the literature. Finally, the Mössbauer isomer shifts are calculated for iron containing samples.

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15

Jordan, R. G., and P. J. Durham. "Experimental Investigation of the Electronic Structure in Metallic Solids." Molecular Simulation 4, no. 1-3 (October 1989): 95–112. http://dx.doi.org/10.1080/08927028908021967.

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16

Gonis, A. "Two-particle approach to the electronic structure of solids." Journal of Electron Spectroscopy and Related Phenomena 161, no. 1-3 (October 2007): 207–15. http://dx.doi.org/10.1016/j.elspec.2007.02.010.

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17

McMahan, A. K. "Pressure-induced changes in the electronic structure of solids." Physica B+C 139-140 (May 1986): 31–41. http://dx.doi.org/10.1016/0378-4363(86)90519-x.

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18

Allen, Jan L., Bria A. Crear, Rishav Choudhury, Michael J. Wang, Dat T. Tran, Lin Ma, Philip M. Piccoli, Jeff Sakamoto, and Jeff Wolfenstine. "Fast Li-Ion Conduction in Spinel-Structured Solids." Molecules 26, no. 9 (April 30, 2021): 2625. http://dx.doi.org/10.3390/molecules26092625.

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Spinel-structured solids were studied to understand if fast Li+ ion conduction can be achieved with Li occupying multiple crystallographic sites of the structure to form a “Li-stuffed” spinel, and if the concept is applicable to prepare a high mixed electronic-ionic conductive, electrochemically active solid solution of the Li+ stuffed spinel with spinel-structured Li-ion battery electrodes. This could enable a single-phase fully solid electrode eliminating multi-phase interface incompatibility and impedance commonly observed in multi-phase solid electrolyte–cathode composites. Materials of composition Li1.25M(III)0.25TiO4, M(III) = Cr or Al were prepared through solid-state methods. The room-temperature bulk Li+-ion conductivity is 1.63 × 10−4 S cm−1 for the composition Li1.25Cr0.25Ti1.5O4. Addition of Li3BO3 (LBO) increases ionic and electronic conductivity reaching a bulk Li+ ion conductivity averaging 6.8 × 10−4 S cm−1, a total Li-ion conductivity averaging 4.2 × 10−4 S cm−1, and electronic conductivity averaging 3.8 × 10−4 S cm−1 for the composition Li1.25Cr0.25Ti1.5O4 with 1 wt. % LBO. An electrochemically active solid solution of Li1.25Cr0.25Mn1.5O4 and LiNi0.5Mn1.5O4 was prepared. This work proves that Li-stuffed spinels can achieve fast Li-ion conduction and that the concept is potentially useful to enable a single-phase fully solid electrode without interphase impedance.

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19

VERMA, AJAY SINGH, SHEETAL SHARMA, and V. K. JINDAL. "EVALUATING OPTICAL PARAMETERS FROM ELECTRONIC STRUCTURE AND CRYSTAL STRUCTURE FOR BINARY (ANB8-N) AND TERNARY $({\rm A}^N {\rm B}^{2 + N}{\rm C}^{7 - N}_2)$ TETRAHEDRAL SEMICONDUCTORS." Modern Physics Letters B 24, no. 24 (September 20, 2010): 2511–24. http://dx.doi.org/10.1142/s0217984910024821.

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In this paper, we present new empirical relations to evaluate opto-electronic properties such as refractive index (n), band gap (Eg) and optical electronegativity (Δχ) in terms of electronic structure of atoms (i.e. valence electrons) and crystal structure of materials (i.e. nearest-neighbor distance, d) for zinc blende ( A II B VI and A III B V ) and chalcopyrites ([Formula: see text] and [Formula: see text]) structured solids. The refractive index (n), band gap (Eg) and optical electronegativity (Δχ) of these solids exhibit a linear relationship when plotted against the nearest-neighbor distance d (Å), but fall on different straight lines according to the product of the valence electron of the compounds. We have applied the proposed relation on these solids and found a better agreement with the experimental data as compared to the values evaluated by earlier researchers.

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20

SEKIYAMA, Akira. "Revealed Electronic Structure in Solids by Synchrotron Radiation-Based Photoemission." TRENDS IN THE SCIENCES 15, no. 8 (2010): 47–51. http://dx.doi.org/10.5363/tits.15.8_47.

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21

Sakuma, Rei, and Shinji Tsuneyuki. "Electronic Structure Calculations of Solids with a Similarity-Transformed Hamiltonian." Journal of the Physical Society of Japan 75, no. 10 (October 15, 2006): 103705. http://dx.doi.org/10.1143/jpsj.75.103705.

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22

Svane, A., and E. Antoncik. "Mössbauer isomer shifts and the electronic structure of covalent solids." Physica Scripta 37, no. 3 (March 1, 1988): 407–12. http://dx.doi.org/10.1088/0031-8949/37/3/020.

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23

Grosso, G., S. Moroni, and G. Pastori Parravicini. "Recursion and Renormalization Methods in the Electronic Structure of Solids." Physica Scripta T25 (January 1, 1989): 316–24. http://dx.doi.org/10.1088/0031-8949/1989/t25/057.

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24

Oliva, Josep M., Miquel Llunell, Pere Alemany, and Enric Canadell. "Quantitative vs. qualitative approaches to the electronic structure of solids." Journal of Solid State Chemistry 176, no. 2 (December 2003): 375–89. http://dx.doi.org/10.1016/s0022-4596(03)00219-6.

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25

KIM, Hyeong-Do. "Electronic Structure Study of Solids by Angle-Resolved Photoemission Spectroscopy." Physics and High Technology 19, no. 3 (March 31, 2010): 29. http://dx.doi.org/10.3938/phit.19.013.

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26

Ladik, J. J. "Calculation of the electronic structure of organic polymers as solids." Pure and Applied Chemistry 60, no. 2 (January 1, 1988): 253–58. http://dx.doi.org/10.1351/pac198860020253.

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27

Vail, J. M., T. McMullen, and J. Meng. "Electronic-structure determination of light-impurity–phonon interaction in solids." Physical Review B 49, no. 1 (January 1, 1994): 193–200. http://dx.doi.org/10.1103/physrevb.49.193.

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28

Gleiter, H. "Tuning the electronic structure of solids with nanometer-sized microstructures." Metals and Materials International 7, no. 5 (October 2001): 421–30. http://dx.doi.org/10.1007/bf03027082.

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29

Mitas, Lubos. "Electronic structure by quantum Monte Carlo: atoms, molecules and solids." Computer Physics Communications 96, no. 2-3 (August 1996): 107–17. http://dx.doi.org/10.1016/0010-4655(96)00063-x.

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30

Kailash, K. M. Raju, S. K. Shrivastava, and K. S. Kushwaha. "Anharmonic properties of rocksalt structure solids." Physica B: Condensed Matter 390, no. 1-2 (March 2007): 270–80. http://dx.doi.org/10.1016/j.physb.2006.08.024.

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31

Inam, F., James P. Lewis, and D. A. Drabold. "Hidden structure in amorphous solids." physica status solidi (a) 207, no. 3 (February 4, 2010): 599–604. http://dx.doi.org/10.1002/pssa.200982877.

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32

Benedek, Roy, B. I. Min, and J. Garner. "Dynamical Optimization Techniques for the Calculation of Electronic Structure in Solids." Materials Science Forum 37 (January 1991): 87–96. http://dx.doi.org/10.4028/www.scientific.net/msf.37.87.

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33

Smith, Kevin E., and Stephen D. Kevan. "The electronic structure of solids studied using angle resolved photoemission spectroscopy." Progress in Solid State Chemistry 21, no. 2 (January 1991): 49–131. http://dx.doi.org/10.1016/0079-6786(91)90001-g.

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34

Tsuneyuki, Shinji. "Transcorrelated Method: Another Possible Way towards Electronic Structure Calculation of Solids." Progress of Theoretical Physics Supplement 176 (2008): 134–42. http://dx.doi.org/10.1143/ptps.176.134.

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35

Huang, Patrick, and Emily A. Carter. "Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures." Annual Review of Physical Chemistry 59, no. 1 (May 2008): 261–90. http://dx.doi.org/10.1146/annurev.physchem.59.032607.093528.

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36

Ducker, H., O. Hein, S. Knief, W. von Niessen, and T. Koslowski. "ChemInform Abstract: Theoretical Approaches to the Electronic Structure of Disordered Solids." ChemInform 31, no. 8 (June 10, 2010): no. http://dx.doi.org/10.1002/chin.200008277.

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37

Hamann, D. R. "Application of adaptive curvilinear coordinates to the electronic structure of solids." Physical Review B 51, no. 11 (March 15, 1995): 7337–40. http://dx.doi.org/10.1103/physrevb.51.7337.

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38

McCarthy, IE. "Electronic Structure of Atoms, Molecules and Solids from (e,2e) Studies." Australian Journal of Physics 43, no. 5 (1990): 419. http://dx.doi.org/10.1071/ph900419.

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The (e,2e) reaction on atoms can be described quite well in most of kinematic space by distorted-wave theories of varying sophistication. In some regions it is necessary to obey the newly-discovered boundary condition for three charged particles. The understanding enables us to recognise a kinematic region where the reaction is sensitive only to the target-ion structure. Single-particle and electron-correlation information has been discovered for a wide range of atoms and molecules. The understanding of solids is developing.

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39

Saito, S., A. Oshiyama, Y. Miyamoto, N. Hamada, and S. Sawada. "Electronic structure of fullerenes and fullerides: artificial atoms and their solids." Nanotechnology 3, no. 4 (October 1, 1992): 167–72. http://dx.doi.org/10.1088/0957-4484/3/4/003.

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40

Belin-Ferré, Esther. "Electronic structure of solids using photoemission and x-ray emission spectroscopies." Journal of Physics: Condensed Matter 13, no. 34 (August 9, 2001): 7885–904. http://dx.doi.org/10.1088/0953-8984/13/34/326.

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41

Straub, Galen K., and Walter A. Harrison. "Analytic methods for the calculation of the electronic structure of solids." Physical Review B 31, no. 12 (June 15, 1985): 7668–79. http://dx.doi.org/10.1103/physrevb.31.7668.

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42

Asokamani, R., and C. Ravi. "Properties of solids under high pressure—An electronic band structure approach." Bulletin of Materials Science 22, no. 3 (May 1999): 301–5. http://dx.doi.org/10.1007/bf02749935.

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43

Shunin, Yu N., and K. K. Shvarts. "Cluster model and calculation of the electronic structure of covalent solids." Journal of Structural Chemistry 27, no. 6 (1987): 966–70. http://dx.doi.org/10.1007/bf00755212.

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44

Van de Walle, Chris G., and Anderson Janotti. "Advances in electronic structure methods for defects and impurities in solids." physica status solidi (b) 248, no. 1 (November 16, 2010): 19–27. http://dx.doi.org/10.1002/pssb.201046290.

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45

Smith, Jay R., Weizong Xu, and Daniel Raftery. "Analysis of Conformational Polymorphism in Pharmaceutical Solids Using Solid-State NMR and Electronic Structure Calculations." Journal of Physical Chemistry B 110, no. 15 (April 2006): 7766–76. http://dx.doi.org/10.1021/jp056195k.

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46

Egami, T., H. D. Rosenfeld, and Ruizhong Hu. "Real structure of mixed ferroelectric solids." Ferroelectrics 136, no. 1 (November 1992): 15–25. http://dx.doi.org/10.1080/00150199208016062.

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47

Šob, Mojmír, A. Kroupa, J. Pavlů, and J. Vřeštál. "Application of Ab Initio Electronic Structure Calculations in Construction of Phase Diagrams of Metallic Systems with Complex Phases." Solid State Phenomena 150 (January 2009): 1–28. http://dx.doi.org/10.4028/www.scientific.net/ssp.150.1.

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Ab initio electronic structure theory has achieved considerable reliability concerning predictions of physical and chemical properties and phenomena. It provides understanding of matter at the atomic and electronic scale with an unprecedented level of details and accuracy. In the present contribution, the electronic structure theory and state-of-the-art ab initio calculation methods in solids are briefly reviewed and the application of the calculated total energy differences between various phases (lattice stabilities) is illustrated on construction of phase diagrams by the CALPHAD (CALculation of PHAse Diagrams) method in systems containing phases with complex structures, as e.g. Laves phases or sigma phase. Particular examples include description of the Laves phases in the Cr-Nb, Cr-Ta and Cr-Zr systems, sigma-phase in the Fe-Cr system and prediction of the phase composition of ternary Fe-Cr-Mo system and super-austenitic steels. It is shown that the utilization of ab initio results introduces a solid basis of the energetics of systems with complex phases, allows to avoid unreliable estimates and extrapolations of Gibbs energies and brings more physics into the CALPHAD method.

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48

Hobbs, Linn W. "Beam-Induced Indeterminacies In The Ivem." Proceedings, annual meeting, Electron Microscopy Society of America 48, no. 1 (August 12, 1990): 484–85. http://dx.doi.org/10.1017/s0424820100181178.

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Intermediate-voltage electron microscopes accelerate electrons to energies U between 200 keV and 600 keV to take advantage of a U-3/8 improvement in resolving power which enables sub-0.2nm atomic structure projections to be routinely imaged. This exciting prospect is, however, purchased at the price of uncertainties in the integrity of the images obtained, because the investigating probe unavoidably perturbs the structure which is being imaged. Such perturbations have been relegated historically to the anecdotal realm of “radiation effects” but are really a perverse manifestation of the Uncertainty Principle. That electron microscopists are able to resolve the structure of solids at all is a tribute to the strength and mutliplicity of atomic bonds in solids and the large “recoiless fraction” (in the parlance of nuclear spectroscopies like the Mossbauer effect) for which the whole solid, and not an individual atom, recoils from the impact of the investigating probe.Atomic structure is sensitive to the impact of incident IVEM electrons because they lose energy (at a rate of order 1 GeV/m) in traversing a solid, a small portion of which is available as kinetic energy to restructure atomic positions. About 98% of the energy loss goes into electronic excitations which can in certain materials (notably organic materials, halides, silicates and almost anything explosive) destabilize atomic positions within the specimen interior with unnervingly high efficiency by radiolytic processes. Analogous radiolytic loss or restructuring of surface atoms, whose bonding constraints are fewer than for atoms in the interior, has been coined “desorption induced by electronic transitions” (DIET). Of the remaining 2% of the energy loss, which is transferred instead to atomic nuclei, most goes into the generation of heat (the eventual fate of most non-radiative electronic transitions as well), but about 1 part in 105 (or 1 part in 107 overall) is available to generate atomic displacements ballistically, by direct knockon: at the surface for almost all solids examined by IVEM (leading to sputtering) and in the interior for many medium atomic-weight solids.

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49

McCreery, Richard, Adam Bergren, Amin Morteza-Najarian, Sayed Youssef Sayed, and Haijun Yan. "Electron transport in all-carbon molecular electronic devices." Faraday Discuss. 172 (2014): 9–25. http://dx.doi.org/10.1039/c4fd00172a.

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Carbon has always been an important electrode material for electrochemical applications, and the relatively recent development of carbon nanotubes and graphene as electrodes has significantly increased interest in the field. Carbon solids, both sp² and sp³ hybridized, are unique in their combination of electronic conductivity and the ability to form strong bonds to a variety of other elements and molecules. The Faraday Discussion included broad concepts and applications of carbon materials in electrochemistry, including analysis, energy storage, materials science, and solid-state electronics. This introductory paper describes some of the special properties of carbon materials useful in electrochemistry, with particular illustrations in the realm of molecular electronics. The strong bond between sp² conducting carbon and aromatic organic molecules enables not only strong electronic interactions across the interface between the two materials, but also provides sufficient stability for practical applications. The last section of the paper discusses several factors which affect the electron transfer kinetics at highly ordered pyrolytic graphite, some of which are currently controversial. These issues bear on the general question of how the structure and electronic properties of the carbon electrode material control its utility in electrochemistry and electron transport, which are the core principles of electrochemistry using carbon electrodes.

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50

Furutani, Sho, Yutaka Matsuo, and Susumu Okada. "Electronic structure and cohesive energy of silylmethyl fullerene and methanoindene fullerene solids." Japanese Journal of Applied Physics 57, no. 8 (July 4, 2018): 085102. http://dx.doi.org/10.7567/jjap.57.085102.

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