Fully relativistic spin-polarized exact muffin-tin-orbital method
2005 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, 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 delta-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.
Place, publisher, year, edition, pages
2005. Vol. 71, no 9
multiple-scattering theory, ground-state properties, electronic-structure, delta-pu, plutonium, fe, metals, ni, co, approximation
IdentifiersURN: urn:nbn:se:kth:diva-14705DOI: 10.1103/PhysRevB.71.094415ISI: 000228727100069ScopusID: 2-s2.0-20344380921OAI: oai:DiVA.org:kth-14705DiVA: diva2:332746
QC 201005252010-08-052010-08-05Bibliographically approved