Full-potential linear-muffin-tin-orbital calculations of the magnetic properties of rare-earth{endash}transition-metal intermetallics. I. Description of the formalism and application to the series {ital R}Co{sub 5} ({ital R}=rare-earth atom)
- Institut fuer Physik, Max-Planck-Institut fuer Metallforschung, Heisenbergstrasse 1, 70569 Stuttgart (Germany)
For the series {ital R}Co{sub 5} ({ital R}=rare-earth atom) various parameters occurring in the two-sublattice model of rare-earth{endash}transition-metal intermetallics (local magnetic moments, intersublattice exchange fields, crystal field parameters, as well as magnetic hyperfine fields and electric field gradients) are calculated within the framework of the local-spin-density approximation (LSDA) and the full-potential linear-muffin-tin-orbital theory. Special emphasis is given to a determination of the crystal field parameter {ital A}{sup 0}{sub 2}. It is shown that it is absolutely indispensable to include the 5{ital p} states at the {ital R} site into the valence band and to avoid any spherical approximation for the effective potential. The quantity {ital A}{sup 0}{sub 2} depends on the orientation of the aspherical 4{ital f} charge density, in contrast to a basic assumption of the two-sublattice model. As a result, the experiments in general yield some kind of average effective values which are different for different experiments. Application of the LSDA introduces rather large uncertainties for {ital A}{sup 0}{sub 2} which cannot be totally removed but at least drastically reduced by physically motivated measures. {copyright} {ital 1996 The American Physical Society.}
- OSTI ID:
- 278726
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 53, Issue 6; Other Information: PBD: Feb 1996
- Country of Publication:
- United States
- Language:
- English
Similar Records
Full-potential linear-muffin-tin-orbital calculations of the magnetic properties of rare-earth{endash}transition-metal intermetallics. III. Gd{sub 2}Fe{sub 17}{ital Z}{sub 3} ({ital Z}=C,N,O,F)
Contrasts in Structural and Bonding Representations among Polar Intermetallic Compounds. Strongly Differentiated Hamilton Populations for Three Related Condensed Cluster Halides of the Rare-Earth Elements