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Fully relativistic spin-polarized exact muffin-tin-orbital method
Vise andre og tillknytning
2005 (engelsk)Inngår i: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 71, nr 9Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

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.

sted, utgiver, år, opplag, sider
2005. Vol. 71, nr 9
HSV kategori
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URN: urn:nbn:se:liu:diva-24460DOI: 10.1103/PhysRevB.71.094415Lokal ID: 6572OAI: oai:DiVA.org:liu-24460DiVA, id: diva2:244779
Tilgjengelig fra: 2009-10-07 Laget: 2009-10-07 Sist oppdatert: 2017-12-13

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