Spin and orbital polarization in layered rare-earth-manganese ternary intermetallic compounds

• Published in: Journal of physics. Condensed matter Vol. 13; no. 4; pp. 657 - 664
• Main Authors: Kelemen, M T, Brooks, M S S, Dormann, E
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 29.01.2001; Institute of Physics
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Density functional theory, local density approximation; Electron states; Exact sciences and technology; Intrinsic properties of magnetically ordered materials; Magnetic properties and materials; Magnetically ordered materials: other intrinsic properties; Methods of electronic structure calculations; Physics; Band structure; Gadolinium compounds; Theoretical study; Spin-orbit interactions; Manganese compounds; Spin polarization; Magnetism; Molecular field approximation; Ab initio calculations; Energy-level density; Germanium compounds
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/13/4/312

We report the results of ab initio energy-band calculations for the ternary intermetallic compound GdMn sub 6 Ge sub 6 . The ferrimagnetic arrangement of Gd and Mn magnetic sublattices is reproduced as well as the average moment per Mn atom. The comparatively low strength of the Gd-Mn effective exchange coupling and the occurrence of a weak orbital polarization (3%) at the manganese sites are further results of this analysis. The numerical results are compared with prior magnetization and hyperfine-field analyses.