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.

中文翻译：

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同构化合物MTe ₂（M = Ni，Pd和Pt）在高压下的结构和热力学性质的理论研究

通过第一性原理计算研究了MTe ₂（M = Ni，Pd和Pt）在高压下的机械，电子和热力学性质。根据我们对这些三角晶体（P3M1的空间群，编号：164）的计算，我们发现所有这些晶体均满足31 GPa（对于NiTe ₂），37 GPa（对于PdTe ₂）和73的机械稳定性标准。GPa（用于PtTe ₂）。对它们的结构的研究揭示了这些同构化合物的弹性各向异性。电子结构计算表明，MTe ₂是半金属。在准谐波德拜模型的基础上，我们还研究了它们的热力学性质。