DEBYE TEMPERATURE OF TlInSe2 UNDER PRESSURE FROM FIRST-PRINCIPLES
Advanced Physical Research, vol.2, no.1, pp.43-47, 2020 (Scopus)
- Publication Type: Article / Article
- Volume: 2 Issue: 1
- Publication Date: 2020
- Journal Name: Advanced Physical Research
- Journal Indexes: Scopus
- Page Numbers: pp.43-47
- Keywords: acoustic wave velocity, Debye temperature, First principle, local-density approximation
- Open Archive Collection: Article
- Azerbaijan State University of Economics (UNEC) Affiliated: No
Abstract
The effects of pressure on the Debye temperature of TlInSe2 were investigated by the local-density approximation (LDA) with a Perdew-Zunger exchange-correlation function using density-functional theory. And results indicate that pressure can improve the hardness of TlInSe2 compound. The calculated Debye temperature 81 K at 0 GPa for this crystal is shown to be in excellent agreement with the available known values at 0 GPa pressure. The Debye temperature ΘD calculated from elastic modulus increases along with the pressure. Acoustic wave velocity under different pressures were also successfully estimated from the calculations and determined that acoustic wave velocity goes up with the increasing pressure.