Fully relativistic spin-polarized exact muffin-tin-orbital method
2005 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 71, no 9Article in journal (Refereed) Published
The exact muffin-tin-orbital (EMTO) method is generalized for fully relativistic (FR) spin-polarized calculations. In the present implementation we solve self-consistently the four-component Dirac equation by using the Green's function formalism. Substitutional disorder is treated within the coherent potential approximation. To obtain accurate total energies we use the full-charge density technique. We apply the FR-EMTO Green's function method to calculate the ground-state properties of δ-Pu. We also calculate spin and orbital magnetic moments in random bcc, fcc, and hcp Fe-Co alloys, as well as in the B2 ordered and partially ordered phase. ©2005 The American Physical Society.
Place, publisher, year, edition, pages
2005. Vol. 71, no 9
IdentifiersURN: urn:nbn:se:liu:diva-24460DOI: 10.1103/PhysRevB.71.094415Local ID: 6572OAI: oai:DiVA.org:liu-24460DiVA: diva2:244779