Open AccessAb initio и экспериментальное исследование колебательных свойств кристаллов TlFeS-=SUB=-2-=/SUB=- и TlFeSe-=SUB=-2-=/SUB=-
Author(s) -
Z. A. Dzhakhangirli,
Р.Г. Велиев,
И. А. Мамедова,
Z. I. Badalova,
Damir Mamedov,
Nazim Mamedov,
Н. А. Абдуллаев
Publication year - 2021
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2021.10.51416.099
Subject(s) - infrared , raman spectroscopy , density functional theory , ab initio , raman scattering , molecular vibration , infrared spectroscopy , active site , lattice (music) , materials science , reflection (computer programming) , chemistry , ab initio quantum chemistry methods , molecular physics , physics , molecule , computational chemistry , optics , biochemistry , programming language , organic chemistry , computer science , acoustics , enzyme
The lattice vibrational properties of TlFeS2 and TlFeSe2 crystals have been studied experimentally using Raman scattering (RS) and infrared reflection (IR) light, as well as theoretically using density functional theory (DFT). The complete vibrational representation, based on the analysis of the factor site symmetry, contains 12 active Raman modes and 9 IR active modes. 6 RS active and 3 IR active modes of them for TlFeS2, and 4 RS active and 3 IR active modes for TlFeSe2 were experimentally detected and identified.