Theoretical study of isostructural compounds MTe2 (M = Ni, Pd and Pt) on structure and thermodynamic properties under high pressures

• DOI: 10.1016/j.cplett.2017.09.022
• Publication Date: 2017-09-15T23:30:20Z
• Authors: Jin-Qiao Lei; Ke Liu; Sha Huang; Xiao-Chun Mao; Bao-Sen Hou; Jiao Tan; Xiao-Lin Zhou
• Keywords: Isostructural; Debye model; Chemical Stability

Abstract The mechanical, electronic and thermodynamic properties of MTe 2 (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 NiTe 2 ), 37 GPa (for PdTe 2 ) and 73 GPa (for PtTe 2 ). The study on their structures revealed the elastic anisotropy of these isostructural compounds. Electronic structure calculations show that MTe 2 are semi-metal. On the basis of the quasi-harmonic Debye model, we also researches their thermodynamic properties.