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.

中文翻译：

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氧化碲γ相的电子结构和非线性介电常数

摘要

一个γ-的TeO的结构，电子，和非线性光学性质的₂结晶已使用nonempiric量子力学计算研究。使用针对密度泛函的Hubbard校正（LDA + U近似）考虑了5 d轨道上的电子定位。使用这种方法可以使实验结构参数具有相当正确的再现性。使用G ₀ W ₀准粒子近似方法研究电子结构，该方法将自身推荐为计算能带结构的最精确方法之一。所述γ-的TeO ₂发现该晶体是具有间接光学跃迁的宽带隙半导体。使用最大局部的Wannier函数，分析了该氧化物中的化学键合，结果表明氧原子的价电子在sp3杂化中，碲原子价为4。