Structural, elastic, thermodynamic, electronic properties and phase transition in half-Heusler alloy NiVSb at high pressures

作者：Gu, Jian-Bing; Wang, Chen-Ju; Cheng, Yan^*; Zhang, Lin; Cai, Ling-Cang; Ji, Guang-Fu

来源：Computational Materials Science, 2015, 96: 72-80.

DOI：10.1016/j.commatsci.2014.08.049

• Density functional theory
• Structural properties
• Thermodynamic properties
• Electronic properties

Using the generalized gradient approximation based on ab initio plane-wave pseudopotential density functional theory, we explore the structural, elastic, electronic properties and phase transition of NiVSb. With the help of the quasi-harmonic Debye model, we also investigate the Gruneisen parameter, thermal expansivity, heat capacity and Debye temperature of NiVSb with a cubic structure. Results show that the calculated lattice constants are excellently consistent with the available data of theoretical and experimental studies. And NiVSb in the ground state is predicted to be a half-metal with a gap of 0.38 eV, which grows weaker with pressure increasing. To provide a comparative and complementary study to future researches, we investigated the elastic and thermodynamic properties and phase transition for the first time.

• 出版日期2015-1
• 单位中国工程物理研究院流体物理研究所; 四川大学; 中国工程物理研究院