Permanent magnetism of intermetallic compounds between light and heavy transition-metal elements

Journal Article · Mon Jan 27 00:00:00 EST 2014 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/0953-8984/26/6/064209· OSTI ID:1211371

Kumar, P; Kashyap, A; Balamurugan, B; Shield, JE; Sellmyer, DJ; Skomski, R

First-principle calculations are used to investigate the intrinsic magnetic properties of intermetallic alloys of the type XMn, where X is a 4d or 5d element and M is Fe or Co. Emphasis is on the hexagonal C14 Laves-phase 1:2 and 1:5 alloys, the latter crystallizing in the CaCu5 structure. These series are of interest in permanent magnetism from fundamental and practical viewpoints, respectively. In the former, the unit cells form a prototypical motif where a heavy atom with high spin-orbit coupling and magnetocrystalline anisotropy is surrounded by many somewhat smaller M atoms with high magnetization, and the latter are Laves-phase derivatives of renewed interest in permanent magnetism. Our DFT calculations predict magnetic moments, magnetizations and anisotropies, as well as formation energies. The results are analyzed across the 4d and 5d series, especially with respect to hybridization effects between 3d and 4d/5d bands.

• Sponsoring Organization: USDOE Advanced Research Projects Agency - Energy (ARPA-E)
• OSTI ID: 1211371
• Journal Information: Journal of Physics. Condensed Matter, Vol. 26, Issue 6; ISSN 0953-8984
• Country of Publication: United States
• Language: English