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

Authors

P Kumar, University of Nebraska-Lincoln, Indian Institute of Technology Mandi
Arti Kashyap, University of Nebraska-Lincoln, Indian Institute of Technology MandiFollow
Balamurugan Balamurugan, University of Nebraska-LincolnFollow
Jeffrey E. Shield, University of Nebraska-LincolnFollow
David J. Sellmyer, University of Nebraska-LincolnFollow
Ralph Skomski, University of Nebraska at LincolnFollow

Document Type

Article

Date of this Version

2014

Citation

Journal of Physics: Condensed Matter 26 2014

Abstract

First principle calculations are used to investigate the intrinsic magnetic properties of intermetallic alloys of the type XM_n, 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 mag-netism. 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.