Archive: 2010 - Moldavian Journal of the Physical Sciences

05 Dec 2010

2010
V. 9
3-4
(p.349 - 354)

Lattice dynamics of the ternary-layered TlGaSe2 compound

Authors:

Nizametdinova, M.; Hashimzade, F.; Huseinova, D.; Orudzhev, G.; Allakhverdiev, K.

Summary:

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.

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BibTeX

@article{ibn_4291,
author = {Nizametdinova, M.A. and Hashimzade, F.M. and Huseinova, D.A. and Orudzhev, G.S. and Allakhverdiev, K.R.},
title = {Lattice dynamics of the ternary-layered TlGaSe2 compound },
journal = {Moldavian Journal of the Physical Sciences},
year = {2010},
volume = {9 (3-4)},
pages = {349-354},
month = {Dec},
abstract = {(EN) 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. 
  },
url = {https://ibn.idsi.md/vizualizare_articol/4291},
}

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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, 
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We obtained that both principal coefficients of linear thermal expansion are positive in 
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<dc:date>2010-12-05</dc:date>
<dc:description xml:lang='en'>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. 
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<dc:source>Moldavian Journal of the Physical Sciences 9 (3-4) 349-354</dc:source>
<dc:title>Lattice dynamics of the ternary-layered TlGaSe2 compound </dc:title>
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“ ... ”

SM ISO690:2012

NIZAMETDINOVA, M.; HASHIMZADE, F.; HUSEINOVA, D.; ORUDZHEV, G.; ALLAKHVERDIEV, K.. Lattice dynamics of the ternary-layered TlGaSe2 compound . In: Moldavian Journal of the Physical Sciences. 2010, nr. 3-4(9), pp. 349-354. ISSN 1810-648X.