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.
Structure, phonon states and vibrational spectra of binary Si/SiO2 superlattices (SL) formed by junction of crystalline silicon and β-cristobalite are investigated with the use of ab-initio quantum-mechanical computational methods. Several stable SL structures with ultra-narrow interfaces consisted of only one monolayer of Si2+ atoms are found. For these SLs, we have simulated the infrared and Raman spectra in which some characteristic spectral features are detected
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