TY - JOUR

T1 - Electronic Structure and Nonlinear Dielectric Susceptibility of γ-Phase of Tellurium Oxide

AU - Roginskii, E. M.

AU - Smirnov, M. B.

N1 - Funding Information: This work was supported by the Russian Foundation for Basic Research (project no. 18-03-00750). Publisher Copyright: © 2020, Pleiades Publishing, Ltd. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

PY - 2020/4/1

Y1 - 2020/4/1

N2 - Abstract: The structural, electronic, and nonlinear optical properties of a γ-TeO2 crystal have been studied using nonempiric quantum-mechanical calculations. The electron localization on the 5d orbital is taken into account using the Hubbard corrections to the density functional (the LDA + U approximation). The use of this approach enables a fairly correct reproducibility of the experimental structural parameters. The electronic structure is studied using the G0W0 quasi-particle approximation that recommended itself as one of most exact methods of calculating the band structure. The γ-TeO2 crystal is found to be a wide bandgap semiconductor with indirect optical transition. Using the maximally localized Wannier functions, the chemical binding in this oxide is analyzed and it is shown that valent electrons of oxygen atoms are in sp3 hybridization, and the tellurium atom valence is four.

AB - Abstract: The structural, electronic, and nonlinear optical properties of a γ-TeO2 crystal have been studied using nonempiric quantum-mechanical calculations. The electron localization on the 5d orbital is taken into account using the Hubbard corrections to the density functional (the LDA + U approximation). The use of this approach enables a fairly correct reproducibility of the experimental structural parameters. The electronic structure is studied using the G0W0 quasi-particle approximation that recommended itself as one of most exact methods of calculating the band structure. The γ-TeO2 crystal is found to be a wide bandgap semiconductor with indirect optical transition. Using the maximally localized Wannier functions, the chemical binding in this oxide is analyzed and it is shown that valent electrons of oxygen atoms are in sp3 hybridization, and the tellurium atom valence is four.

KW - ab initio calculations

KW - nonlinear optics

KW - tellurium oxides

UR - http://www.scopus.com/inward/record.url?scp=85083986122&partnerID=8YFLogxK

U2 - 10.1134/S1063783420040204

DO - 10.1134/S1063783420040204

M3 - Article

AN - SCOPUS:85083986122

VL - 62

SP - 621

EP - 627

JO - Physics of the Solid State

JF - Physics of the Solid State

SN - 1063-7834

IS - 4

ER -