Data from: First-principles calculations of structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure

The structural and electronic density of states, magnetic, and elastic properties of Mo2FeB2 under high pressure have been investigated with first principles calculations. Furthermore, the thermal dynamic properties of Mo2FeB2 were also studied with the quasiharmonic Debye model. The volume of Mo2FeB2 decreases with the increasing pressure. Using the analysis of the density of the states, atom population and Mulliken overlap population, it is observed that as the pressure increases, the B-B bonds are strengthened, and the B-Mo covalency decreases. Moreover, for all pressures, Mo2FeB2 is detected in the antiferromagnetic phase and the magnetic moments decrease with the increasing pressure. The calculated bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and universal anisotropy index all increase with the increasing pressure. From thermal expansion coefficient analysis, it is found that Mo2FeB2 shows good volume invariance under high pressure and temperature. The examination of the dependence of heat capacity on the temperature and pressure shows that heat capacity is more sensitive to temperature than to pressure本研究通过第一性原理计算（first principles calculations），探究了高压下Mo₂FeB₂的结构、电子态密度、磁学与弹性性质。此外，本研究还采用准谐德拜模型（quasiharmonic Debye model）对Mo₂FeB₂的热力学性质展开了研究。Mo₂FeB₂的体积随压力升高而减小。通过态密度、原子布居以及马利肯重叠布居（Mulliken overlap population）分析，研究发现随着压力升高，B-B键得到增强，而B-Mo键的共价性减弱。此外，在所有压力条件下，Mo₂FeB₂均以反铁磁相存在，且其磁矩随压力升高而降低。计算得到的体模量、剪切模量、杨氏模量、泊松比以及通用各向异性指数均随压力升高而增大。通过热膨胀系数分析可知，Mo₂FeB₂在高压高温条件下表现出良好的体积稳定性。对热容随温度与压力变化关系的考察表明，热容对温度的敏感性强于对压力的敏感性。