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Title: Electronic Structure of OR-AgInS{sub 2} and TiO{sub 2} Crystals and Its Differential Characteristics

Abstract

The electronic structures of orthorhombic silver–indium sulfide and rutile titanium oxide were calculated within the framework of density functional theory using the basis of numerical pseudoatomic orbitals in the LDA and GGA approximations. The features of their electron energy spectra and the character of chemical bonds were considered. The comparative analysis of obtained bandgap widths and effective masses determined for heavy electrons and holes in the Brillouin zone center on the basis of analytical derivatives of one-electron energies was performed.

Authors:
;  [1]
  1. Kemerovo State University (Russian Federation)
Publication Date:
OSTI Identifier:
22771128
Resource Type:
Journal Article
Journal Name:
Physics of the Solid State
Additional Journal Information:
Journal Volume: 60; Journal Issue: 5; Other Information: Copyright (c) 2018 Pleiades Publishing, Ltd.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1063-7834
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; APPROXIMATIONS; BRILLOUIN ZONES; CHEMICAL BONDS; CRYSTALS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ENERGY SPECTRA; INDIUM COMPOUNDS; MASS; ORTHORHOMBIC LATTICES; RUTILE; SILVER COMPOUNDS; SULFIDES; TITANIUM OXIDES

Citation Formats

Gordienko, A. B., and Filippov, D. I., E-mail: filippovdaniil@gmail.com. Electronic Structure of OR-AgInS{sub 2} and TiO{sub 2} Crystals and Its Differential Characteristics. United States: N. p., 2018. Web. doi:10.1134/S1063783418050086.
Gordienko, A. B., & Filippov, D. I., E-mail: filippovdaniil@gmail.com. Electronic Structure of OR-AgInS{sub 2} and TiO{sub 2} Crystals and Its Differential Characteristics. United States. doi:10.1134/S1063783418050086.
Gordienko, A. B., and Filippov, D. I., E-mail: filippovdaniil@gmail.com. Tue . "Electronic Structure of OR-AgInS{sub 2} and TiO{sub 2} Crystals and Its Differential Characteristics". United States. doi:10.1134/S1063783418050086.
@article{osti_22771128,
title = {Electronic Structure of OR-AgInS{sub 2} and TiO{sub 2} Crystals and Its Differential Characteristics},
author = {Gordienko, A. B. and Filippov, D. I., E-mail: filippovdaniil@gmail.com},
abstractNote = {The electronic structures of orthorhombic silver–indium sulfide and rutile titanium oxide were calculated within the framework of density functional theory using the basis of numerical pseudoatomic orbitals in the LDA and GGA approximations. The features of their electron energy spectra and the character of chemical bonds were considered. The comparative analysis of obtained bandgap widths and effective masses determined for heavy electrons and holes in the Brillouin zone center on the basis of analytical derivatives of one-electron energies was performed.},
doi = {10.1134/S1063783418050086},
journal = {Physics of the Solid State},
issn = {1063-7834},
number = 5,
volume = 60,
place = {United States},
year = {2018},
month = {5}
}