Lattice dynamics of HoGa3(BO3)4 and HoFe3(BO3)4 crystals

This work is financially supported by the Russian Foundation for Basic Research № 18-02-00754

COMPREHANSIVE STUDY OF PHENAKITE RAMAN SPECTRA: EXPERIMENT AND AB INITIO CALCULATION

In the present work, polarized Raman spectra of natural phenakite (Ural, Russia) were obtained for the first time. The results of calculation of electronic and phonon properties obtained in two scientific packages Crystal14 and VASP are presented.Работа выполнена в рамках г/б темы ИГГ УрО РАН №123011800012-9

Raman Spectra and Optical Non-linear Properties of Tellurium Oxides.

International audienc

New candidate to reach Shockley–Queisser limit: the DFT study of orthorhombic silicon allotrope Si(oP32)

In the present study, the unit cell parameters and atomic coordinates were predicted for the Pbcm orthorhombic structure of Si(oP32) modification. This new allotrope of silicon is mechanically stable and stable with respect to the phonon states. The electronic structure of Si(oP32) is calculated for LDA and HSE06 optimized structures. The band gap value Eg = 1.361 eV predicted for Si(oP32) is extremely close to the Shockley–Queisser limit and it indicates that the Si(oP32) modification is a promising material for efficient solar cells. The frequencies of Raman and Infrared active vibrations have been calculated for allotrope Si(oP32)

Nonlinear optical properties of tellurium oxides in different oxidation states: ab initio calculation

International audienc

Tellurium oxide based glasses: establishing of nonlinear optical properties from ab initio calculations

International audienc