Experimental and theoretical study of Raman scattering spectra of ternary chalcogenides Tl4HgI6, Tl4HgBr6, and TlHgCl3. (22nd August 2018)

• Record Type: Journal Article
• Authors: Yukhymchuk, Volodymyr O.; Dzhagan, Volodymyr M.; Mazur, Nazar V.; Parasyuk, Oleg V.; Khyzhun, Oleg Y.; Luzhnyi, Ivan V.; Yaremko, Anatoliy M.; Valakh, Mykhailo Ya.; Litvinchuk, Alexander P.
• Is Part Of: Journal of Raman spectroscopy. Volume 49:Number 11(2018)
• Page Start: 1840
• Page End: 1848
• Publication Date: 2018-08-22
• Subjects: lattice dynamics -- normal modes -- Tl4HgBr6 -- Tl4HgI6 -- TlHgCl3; Raman spectroscopy -- Periodicals; 535.846
• DOI: 10.1002/jrs.5468
• Languages: English
• ISSNs: 0377-0486

Abstract

Abstract: The results of a comprehensive experimental and theoretical study of Raman scattering of Tl4 HgI6, Tl4 HgBr6, and TlHgCl3 ternary chalcogenides are presented. Phonon mode assignment to the specific lattice eigenmodes is achieved via comparison of experimental data with the results of first principle lattice dynamics calculations. Both experimental data and theoretical calculations allow to confirm that Tl4 HgBr6 crystals belong to the non‐centrosymmetric space group P 4nc, whereas Tl4 HgI6 to the centrosymmetric space group P 4/mnc . Abstract : The results of a comprehensive experimental and theoretical study of Raman scattering of Tl4 HgI6, Tl4 HgBr6, and TlHgCl3 ternary chalcogenides are presented. Experimental Raman modes of the single crystals were assigned using Density functional theory (DFT) results. Tl4 HgI6, Tl4 HgBr6, and TlHgCl3 are promising for X‐ray and γ‐radiation detectors.