Fizika Nizkikh Temperatur: Volume 48, Number 1 (January 2022), p. 62-69    ( to contents , go back )

The first-principle study of substitutional impurities’ effect on elastic properties of TlInS2 layered crystal

T. Babuka1, O. O. Gomonnai2, K. E. Glukhov1, L. Yu. Kharkhalis1, A. V. Gomonnai2, 3 and M. Makowska-Janusik4

1Institute for Physics and Chemistry of Solid State, Uzhhorod National University, Uzhhorod, Ukraine
E-mail: tanya.babuka@gmail.com

2Uzhhorod National University, Uzhhorod, Ukraine
3Institute of Electron Physics, NASU, Uzhhorod, Ukraine

4Faculty of Science and Technology, Jan Dlugosz University in Czestochowa, Czestochowa, Poland
pos Анотація:811

Received July 9, 2021, published online November 25, 2021

Abstract

The elastic and vibrational properties of the TIInS2 and TlIn(S0.75Se0.25)2 crystals were first calculated applying DFT/PBE method augmented by dispersion correction (DFT/PBE-D). The elastic constants Cij, bulk modulus B, Young’s modulus E, shear modulus G, Poisson’s ratio σ, and coefficient B/G were calculated for the studied crystals. The phonon energy dispersion curves and partial densities of the phonon states for the TIInS2 and TlIn(S0.75Se0.25)2 were also calculated. The obtained data are comparable with the experimental results. Anomalies occurring in the phonon energies observed for the TlIn(S0.75Se0.25)2 crystal were explained.

Key words: first-principles calculations, dispersion correction, elastic properties, vibrational properties.

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