Abstract
The magnetic properties and structural stability of (, C, N, O, F) are theoretically studied by first-principles calculations focusing on the role of . We find that B reduces the magnetic moment (per formula unit) and magnetization (per volume) in . The crystal-field parameter of Nd is not enhanced either, suggesting that B has minor roles in the uniaxial magnetocrystalline anisotropy of Nd. These findings are in contrast to the long-held belief that B works positively for the magnetic properties of . As changes from B to C, N, O, and F, both the magnetic properties and stability vary significantly. The formation energies of and -Fe relative to that of are negative for and C, whereas they are positive when = N, O, and F. This indicates that B plays an important role in stabilizing the phase.
3 More- Received 9 February 2018
- Revised 24 May 2018
DOI:https://doi.org/10.1103/PhysRevMaterials.2.074410
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