REAL-SPACE APPROACH TO THE CALCULATION OF MAGNETOCRYSTALLINE ANISOTROPY IN METALS

Authors
BEIDEN SV TEMMERMAN WM SZOTEK Z GEHRING GA STOCKS GM WANG Y NICHOLSON DMC SHELTON WA EBERT H
Citation
Sv. Beiden et al., REAL-SPACE APPROACH TO THE CALCULATION OF MAGNETOCRYSTALLINE ANISOTROPY IN METALS, Physical review. B, Condensed matter, 57(22), 1998, pp. 14247-14253
Citations number
39
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
57
Issue
22
Year of publication
1998
Pages
14247 - 14253
Database
ISI
SICI code
0163-1829(1998)57:22<14247:RATTCO>2.0.ZU;2-O
Abstract
We have implemented the fully relativistic and spin-polarized extensio n of the locally self-consistent multiple-scattering method. We have c alculated the spin and orbital magnetic moments and magnetocrystalline anisotropy energy of Fe, Ni, and Co in the face-centered-cubic (fcc) and hexagonal-close-packed(hcp) crystal structures. We have obtained f ast convergence of these quantities in real space. Moreover, these res ults compare favorably with the results of conventional k-space method s.