Fully relativistic spin-polarized exact muffin-tin-orbital method

Pourovskii, L. V. (author)

Ebert, H. (author)

Abrikosov, Igor, 1965- (author): Linköpings universitet,Tekniska högskolan,Teoretisk Fysik

(creator_code:org_t)

2005
2005
English.
In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 71:9

Related links:: https://urn.kb.se/re...; show more...; https://doi.org/10.1...; https://urn.kb.se/re...; show less...

Abstract Subject headings

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.

By the author/editor: Pourovskii, L. V ...; Ruban, Andrei V.; Vitos, Levente; Ebert, H.; Johansson, Börje; Abrikosov, Igor, ...

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