Metallurgical Engineering

Metallurgical Engineering

Ab initio calculation of structure ,electronic ,optical and thermodynamic properties of CuSbTe2

Document Type : Research Paper

Authors
Hamdollah salehi 1
Rohollah Zare Hasanabad 2
1 Associate Professor, Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran.
2 Ph. D. graduate, Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran.
10.22076/me.2021.527372.1314
Abstract
In this paper we investigated the structural, electronic, optical, dynamic and thermodynamic properties of CuSbTe2 compound by using quantum espresso computational package within density functional theory framework with GGA and mBJ approximations. Density of states crosses the fermi surface that illustrates the metal behavior of this compound. For CuSbTe2 compound the dynamic properties such as phonon dispersion and phonon density of states curves are calculated. Specific heat capacity at constant volume at room temperature reached 48R and at high temperatures is constant which have a good compatibility with experience. The absence of negative phonon frequencies shows the stability of this compound. Thermoelectric properties such as seeback coefficient for CuSbTe2 compound at room temperature (300K) are calculated and its value is 5.5μV/K.
Keywords
Density functional theory
optical properties
phonon frequencies
CuSbTe2
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  • Receive Date 30 March 2021
  • Revise Date 04 December 2021
  • Accept Date 06 December 2021