Open AccessРасчеты ab initio дисперсии фононов в CdGa-=SUB=-2-=/SUB=-S-=SUB=-4-=/SUB=-
Author(s) -
Z. A. Dzhakhangirli,
T. G. Kerimova,
И. А. Мамедова,
Н. А. Абдуллаев,
Nazim Mamedov
Publication year - 2018
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2018.11.46675.338
Subject(s) - raman spectroscopy , density functional theory , raman scattering , phonon , ab initio , ab initio quantum chemistry methods , spectroscopy , symmetry (geometry) , molecular vibration , materials science , molecular physics , chemistry , condensed matter physics , physics , computational chemistry , molecule , optics , quantum mechanics , mathematics , geometry
—The phonon spectrum of CdGa_2S_4 has been experimentally investigated by Raman spectroscopy and theoretically analyzed using the density functional theory (DFT). Eleven active Raman modes (at 83, 135, 165, 219, 243, 260, 310, 322, 352, 361, and 392 cm^–1) have been detected and identified. The identification of all vibrational modes is based on consideration of the point symmetry group. The results are compared with the existing experimental IR spectroscopy and Raman scattering data.