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          Institute: Fritz-Haber-Institut     Collection: Theory     Display Documents



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ID: 340893.0, Fritz-Haber-Institut / Theory
Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory
Authors:Sharma, S.; Pittalis, S.; Kurth, S.; Shallcross, S.; Dewhurst, J. K.; Gross, E. K. U.
Language:English
Date of Publication (YYYY-MM-DD):2007-09-04
Title of Journal:Physical Review B
Journal Abbrev.:Phys. Rev. B
Volume:76
Issue / Number:10
Start Page:100401-1
End Page:100401-4
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids
treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are
determined at zero external magnetic field. We find that for magnetic (Fe, Co, and Ni) and nonmagnetic (Si and Ge) solids, the exact-exchange current-spin-density functional approach does not significantly improve the accuracy of the corresponding spin-density functional results.
External Publication Status:published
Document Type:Article
Communicated by:Matthias Scheffler
Affiliations:Fritz-Haber-Institut/Theory
External Affiliations:Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany

Department of Physics, Technical University of Denmark, Building 307, DK-2800 Kgs. Lyngby

School of Chemistry, The University of Edinburgh, Edinburgh EH9 3JJ, Scotland
Identifiers:URL:http://dx.doi.org/10.1103/PhysRevB.76.100401
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