First-principles Predictions on Half-Metallic, Mechanical, and Acoustic Properties of CuHg2Ti-Type Mn2LiZ (Z=As, Sb) Compounds

  • Daguo Jiang
  • Yuanxiu Ye
  • Weibo Yao
  • Dongwen Zeng
  • Jie Zhou
  • Wen Ruan
  • Yufeng WenEmail author
Original Paper


Using first-principles calculations, we predicted the half-metallic, mechanical, and acoustic properties of novel CuHg2Ti-type Mn2LiZ (Z=As, Sb) compounds. It was found that Mn2LiAs and Mn2LiSb are half-metallic ferrimagnetic compounds with gaps in the minority-spin direction of 1.094 and 1.099 eV in equilibrium state, respectively, and have an integer total magnetic moments of 2.000 μB per formula unit for adherence to the Slater-Pauling rule. It was also found that Mn2LiAs and Mn2LiSb are mechanically stable, brittle, and elastically anisotropic, and Mn2LiAs has more brittleness, more significant anisotropy, and higher Debye temperature than Mn2LiSb.


CuHg2Ti-type Mn2LiZ compounds Half-metallicity Mechanical properties Acoustic properties First-principles calculations 


Funding Information

This work was supported by the National Natural Science Foundation of China (51661013), the Science Funds of Natural Science Foundation of Jiangxi Province (20171BAB201020), the Technology Research Project of Jiangxi Provincial Department of Education (GJJ160737), and the PhD Start-up Fund of Natural Science Foundation of Jinggangshan University (JZB15007).


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Authors and Affiliations

  1. 1.School of Mathematical Sciences and PhysicsJinggangshan UniversityJi’anPeople’s Republic of China
  2. 2.School of Materials Science and EngineeringShanghai Jiaotong UniversityShanghaiPeople’s Republic of China

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