Open AccessЭлектронная структура и нелинейная диэлектрическая восприимчивость γ-фазы оксида теллура
Author(s) -
Е.М. Рогинский,
М.Б. Смирнов
Publication year - 2020
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2020.04.49117.641
Subject(s) - quasiparticle , valence electron , electronic structure , band gap , electron , valence (chemistry) , semiconductor , tellurium , atomic physics , wannier function , crystal structure , electronic band structure , physics , chemistry , condensed matter physics , molecular physics , crystallography , quantum mechanics , inorganic chemistry , superconductivity
The structural electronic and nonlinear optical properies of the γ-TeO2 crystal is studied by ab inito quantum mechanical calculations. The incluence of 5d electrons localization effect is taken into account in calculations by using Habbard-like correction term (LDA+U approximation). The obtained within such approach structural parameters are obtained in a good agreement with experimental data. The electronic bund structure is studied within quasiparticle G0W0 approximation, which is known as the most accurate method. It was found that the γ-TeO2 crystal is wide gap semiconductor with non-direct band gap. The analysis of the chemical bond is performed using Maximaly Localized Wannier functions. It is established that the valence electrons of ozigen atoms are belong to sp3-hybridization states and valence of tellurium atoms are equal to four.