Lattice dynamics of layered ferroelectric semiconductor compound TlGaSe2

Autor:	G. S. Orudzhev, M. A. Nizametdinova, A. M. Ulubey, K. R. Allakhverdiev, D. A. Huseinova, F. M. Hashimzade
Rok vydání:	2010
Předmět:	Condensed matter physics Phonon Chemistry business.industry Mechanical Engineering Condensed Matter Physics Heat capacity ABINIT Pseudopotential symbols.namesake Semiconductor Mechanics of Materials Dispersion (optics) symbols General Materials Science business Ternary operation Raman scattering
Zdroj:	Materials Research Bulletin. 45:1438-1442
ISSN:	0025-5408
DOI:	10.1016/j.materresbull.2010.06.039
Popis:	We present the first-principles calculation of the lattice dynamics of the TlGaSe 2 ternary semiconductor having highly anisotropic crystal structure. Calculations have been performed using open-source code ABINIT on the basis of the density functional perturbation theory within the plane-wave pseudopotential approach. Results on the frequencies of phonon modes in the centre of Brilloin zone and the dispersion of transverse shear acoustic branch of the phonon spectra agree well with the experimental data on Raman scattering, infrared reflectivity and ultrasound wave propagation in TlGaSe 2 . The calculated and experimental temperature dependencies of heat capacity are in a good agreement up to the room temperature. Along the layer, the low-frequency acoustic branch displays the bending wave behavior which is characteristic of the layer crystal structures.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::fa60eeb9cb3ae93c1a306c494d09a96a https://doi.org/10.1016/j.materresbull.2010.06.039 Zobrazit plný text záznamu Full Text from ScienceDirect