TM-Zn金属间化合物结构稳定性的第一性原理研究
The structure stability of TM-Zn intermetallic compounds from first-principles calculations

基于能带结构，提出Jahn-Teller效应的诱发条件. 基于声子色散曲线，揭示晶格动态稳定性和简并振动模式产生劈裂的物理特征. 基于电子局域化函数和束缚能，揭示原子成键特性. 结果表明，TM-Zn(TM=Ni，Pd，Pt，Cu，Ag，Au)金属间化合物发生立方到四方的相变变形过程中，结构保持稳定.
The induced-condition of Jahn-Teller effect was discussed by analyzing the partial band structure. The phonon dispersion curves were calculated to reveal the lattice dynamic stability and the separation of degenerate vibrational-models during the distortion process. Electron localization functions and bind energies were employed to intuitively describe the binding states of chemical bonds，respectively. The results show that the structure stabilities of TM-Zn(TM=Ni，Pd，Pt，Cu，Ag，Au) intermetallic compounds exist during the tetragonal distortion from cubic phase to tetragonal phase