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，探究了高压环境下二硼化铁钼（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），对二硼化铁钼的热力学性质展开了分析。二硼化铁钼的晶胞体积随压力升高而逐渐减小。通过对电子态密度、原子布居以及马利肯重叠布居的分析，可发现随着压力升高，B-B键得到增强，而B-Mo键的共价性则有所减弱。此外，在所有测试压力下，二硼化铁钼均呈现反铁磁相，且其磁矩随压力升高而逐渐降低。计算得到的体积模量、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。通过对热膨胀系数的分析可知，二硼化铁钼在高压高温环境下展现出良好的体积稳定性。通过探究热容随温度与压力的变化关系，可发现热容对温度的敏感性高于其对压力的敏感性。