This article is cited in 1 paper

Semiconductors

Electronic structure and nonlinear dielectric susceptibility of $\gamma$-phase of tellurium oxide

E. M. Roginskii^a, M. B. Smirnov<sup>b

a</sup> Ioffe Institute, St. Petersburg
^b Saint Petersburg State University

Abstract: The structural, electronic, and nonlinear optical properties of a $\gamma$-TeO$_2$ crystal have been studied using nonempiric quantum-mechanical calculations. The electron localization on the 5$d$ 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 $G_0W_0$ quasi-particle approximation that recommended itself as one of most exact methods of calculating the band structure. The $\gamma$-TeO$_2$ 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 sp$^3$ hybridization, and the tellurium atom valence is four.

Keywords: ab initio, nonlinear optics, tellurium oxides.

Received: 25.11.2019
Revised: 25.11.2019
Accepted: 28.11.2019

DOI: 10.21883/FTT.2020.04.49117.641

 English version: Physics of the Solid State, 2020, 62:4, 621–627

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