Electron, phonon, optical and thermodynamic properties of CdTe crystal calculated by DFT

H.A. Ilchuk; L.I. Nykyruy; A.I. Kashuba; I.V. Semkiv; M.V. Solovyov; B.P. Naidych; V.M. Kordan; L.R. Deva; M.S. Karkulovska; R.Y. Petrus

doi:10.15330/pcss.23.2.261-269

Authors

H.A. Ilchuk Lviv Polytechnic National University, Lviv, Ukraine
L.I. Nykyruy Vasyl Stefanyk Precarpathian National University, Ivano-Frankivsk, Ukraine
A.I. Kashuba Lviv Polytechnic National University, Lviv, Ukraine
I.V. Semkiv Lviv Polytechnic National University, Lviv, Ukraine
M.V. Solovyov Lviv Polytechnic National University, Lviv, Ukraine
B.P. Naidych Vasyl Stefanyk Precarpathian National University, Ivano-Frankivsk, Ukraine
V.M. Kordan Ivan Franko National University of Lviv, Lviv, Ukraine
L.R. Deva Lviv Polytechnic National University, Lviv, Ukraine
M.S. Karkulovska Lviv Polytechnic National University, Lviv, Ukraine
R.Y. Petrus Lviv Polytechnic National University, Lviv, Ukraine

DOI:

https://doi.org/10.15330/pcss.23.2.261-269

Keywords:

density functional theory, band structure, optical functions, thermodynamic properties

Abstract

Electronic and phonon band structure, thermodynamic and optical properties are studied for the CdTe crystal. We calculated the electron and phonon dispersion at high symmetry directions, density of electron and phonon state, temperature dependence feature of Raman spectra, heat capacity, free energy, entropy, enthalpy and Debay temperature estimated with the generalized gradient approximation (GGA). A Perdew–Burke–Ernzerhof functional (PBE) was utilized. To study the optical properties was use a complex dielectric function ε(ħω). All of the calculated parameters correlate well with the known experimental data.

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