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.
|Journal||ФИЗИКА ТВЕРДОГО ТЕЛА|
|State||Published - 2020|
- ab initio
- nonlinear optics
- Tellurium oxides