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Fully relativistic spin-polarized exact muffin-tin-orbital method
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-2832-3293
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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
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 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
Keyword [en]
multiple-scattering theory, ground-state properties, electronic-structure, delta-pu, plutonium, fe, metals, ni, co, approximation
Identifiers
URN: urn:nbn:se:kth:diva-14705DOI: 10.1103/PhysRevB.71.094415ISI: 000228727100069Scopus ID: 2-s2.0-20344380921OAI: oai:DiVA.org:kth-14705DiVA: diva2:332746
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Vitos, Levente

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