Ab Initio and Experimental Study of Vibrational Properties of TlFeS2 and TlFeSe2 Crystals

Cahangirli Z., Veliyev R., Mamedova I., Badalova Z., Mamedov D., MƏMMƏDOV N., ...daha çox

Physics of the Solid State, vol.63, no.11, pp.1643-1649, 2021 (SCI-Expanded, Scopus) identifier

  • Nəşrin Növü: Article / Article
  • Cild: 63 Say: 11
  • Nəşr tarixi: 2021
  • Doi nömrəsi: 10.1134/s1063783421100115
  • jurnalın adı: Physics of the Solid State
  • Jurnalın baxıldığı indekslər: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Səhifə sayı: pp.1643-1649
  • Açar sözlər: ab initio calculations, lattice dynamics, optical phonons, phonon dispersion, phonon spectra, symmetry group
  • Açıq Arxiv Kolleksiyası: Məqalə
  • Adres: Bəli

Qısa məlumat

Abstract: Vibrational properties of TlFeS2 and TlFeSe2 crystal lattices have been investigated experimentally using Raman scattering (RS) and infrared reflection (IR) of light, as well as theoretically, using density functional theory (DFT). Full vibrational representation, compiled on the basis of the analysis of factor symmetry groups, contains 12 RS active modes and 9 IR active modes. Of these, six active RS modes and three IR active modes have been experimentally detected and identified for TlFeS2, as well as four RS active modes and three IR active modes for TlFeSe2.