Chemical Physics Letters, Vol.687, 250-257, 2017
Theoretical study of isostructural compounds MTe2 (M = Ni, Pd and Pt) on structure and thermodynamic properties under high pressures
The mechanical, electronic and thermodynamic properties of MTe2 (M = Ni, Pd and Pt) under high pressure were investigated via the first-principles calculations. According to our calculations of these trigonal crystals (space group of P3M1, No: 164), we found that all of them are fulfilled by the mechanical stability criteria under 31 GPa (for NiTe2), 37 GPa (for PdTe2) and 73 GPa (for PtTe2). The study on their structures revealed the elastic anisotropy of these isostructural compounds. Electronic structure calculations show that MTe2 are semi-metal. On the basis of the quasi-harmonic Debye model, we also researches their thermodynamic properties. (C) 2017 Elsevier B.V. All rights reserved.