Lattice dynamics of the ternary-layered TlGaSe2 compound

We present first-principles calculation of lattice dynamics of the TlGaSe2 ternary semiconductor compounds. 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 frequ...

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Autores principales:	Nizametdinova, M., Hashimzade, F., Huseinova, D., Orudzhev, G., Allakhverdiev, K.
Formato:	article
Lenguaje:	EN
Publicado:	D.Ghitu Institute of Electronic Engineering and Nanotechnologies 2010
Materias:	Physics QC1-999 Electronics TK7800-8360
Acceso en línea:	https://doaj.org/article/f03738c57ed14831a3631151cb9b3a87
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spelling	oai:doaj.org-article:f03738c57ed14831a3631151cb9b3a872021-11-21T12:03:37ZLattice dynamics of the ternary-layered TlGaSe2 compound 2537-63651810-648Xhttps://doaj.org/article/f03738c57ed14831a3631151cb9b3a872010-12-01T00:00:00Zhttps://mjps.nanotech.md/archive/2010/article/4291https://doaj.org/toc/1810-648Xhttps://doaj.org/toc/2537-6365We present first-principles calculation of lattice dynamics of the TlGaSe2 ternary semiconductor compounds. 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 center of the Brillouin zone and the dispersion of transverse shear acoustic branch of the phonon spectra agree well with experimental data on Raman scattering, infrared reflectivity, and ultrasound wave propagation in TlGaSe2. The calculated and experimental temperature dependences 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. We have calculated elastic and compliances tensor, the directional Grüneisen functions, and the coefficients of the linear thermal expansion TlGaSe2. We obtained that both principal coefficients of linear thermal expansion are positive in the range of temperature above 5 K. Nizametdinova, M.Hashimzade, F.Huseinova, D.Orudzhev, G.Allakhverdiev, K.D.Ghitu Institute of Electronic Engineering and NanotechnologiesarticlePhysicsQC1-999ElectronicsTK7800-8360ENMoldavian Journal of the Physical Sciences, Vol 9, Iss 3-4, Pp 349-354 (2010)
institution	DOAJ
collection	DOAJ
language	EN
topic	Physics QC1-999 Electronics TK7800-8360
spellingShingle	Physics QC1-999 Electronics TK7800-8360 Nizametdinova, M. Hashimzade, F. Huseinova, D. Orudzhev, G. Allakhverdiev, K. Lattice dynamics of the ternary-layered TlGaSe2 compound
description	We present first-principles calculation of lattice dynamics of the TlGaSe2 ternary semiconductor compounds. 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 center of the Brillouin zone and the dispersion of transverse shear acoustic branch of the phonon spectra agree well with experimental data on Raman scattering, infrared reflectivity, and ultrasound wave propagation in TlGaSe2. The calculated and experimental temperature dependences 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. We have calculated elastic and compliances tensor, the directional Grüneisen functions, and the coefficients of the linear thermal expansion TlGaSe2. We obtained that both principal coefficients of linear thermal expansion are positive in the range of temperature above 5 K.
format	article
author	Nizametdinova, M. Hashimzade, F. Huseinova, D. Orudzhev, G. Allakhverdiev, K.
author_facet	Nizametdinova, M. Hashimzade, F. Huseinova, D. Orudzhev, G. Allakhverdiev, K.
author_sort	Nizametdinova, M.
title	Lattice dynamics of the ternary-layered TlGaSe2 compound
title_short	Lattice dynamics of the ternary-layered TlGaSe2 compound
title_full	Lattice dynamics of the ternary-layered TlGaSe2 compound
title_fullStr	Lattice dynamics of the ternary-layered TlGaSe2 compound
title_full_unstemmed	Lattice dynamics of the ternary-layered TlGaSe2 compound
title_sort	lattice dynamics of the ternary-layered tlgase2 compound
publisher	D.Ghitu Institute of Electronic Engineering and Nanotechnologies
publishDate	2010
url	https://doaj.org/article/f03738c57ed14831a3631151cb9b3a87
work_keys_str_mv	AT nizametdinovam latticedynamicsoftheternarylayeredtlgase2compound AT hashimzadef latticedynamicsoftheternarylayeredtlgase2compound AT huseinovad latticedynamicsoftheternarylayeredtlgase2compound AT orudzhevg latticedynamicsoftheternarylayeredtlgase2compound AT allakhverdievk latticedynamicsoftheternarylayeredtlgase2compound
_version_	1718419280153804800

Lattice dynamics of the ternary-layered TlGaSe2 compound

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