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

ABSTRACT: The structural, electronic, 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 quasi-harmonic Debye model. The volume of Mo₂FeB₂ decreases with the increase in 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 anti-ferromagnetic phase and the magnetic moments decrease with the increase in pressure. The calculated bulk modulus, shea

SUBMITTER: Wang B 

PROVIDER: S-EPMC6083659 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature