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



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ID: 340886.0, Fritz-Haber-Institut / Theory
First-principles approach to noncollinear magnetism: Towards spin dynamics
Authors:Sharma, S.; Dewhurst, J. K.; Ambrosch-Draxl, C.; Kurth, S.; Helbig, N.; Pittalis, S.; Shallcross, S.; Nordström, L.; Gross, E. K. U.
Language:English
Date of Publication (YYYY-MM-DD):2007-05-09
Title of Journal:Physical Review Letters
Journal Abbrev.:Phys. Rev. Lett.
Volume:98
Issue / Number:19
Start Page:196405-1
End Page:196405-4
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:A description of noncollinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-component spinor orbitals. The equations for the effective Kohn-Sham scalar potential and magnetic field are derived within the optimized effective potential (OEP) framework. With the example of a magnetically frustrated Cr
monolayer it is shown that the resulting magnetization density exhibits much more noncollinear structure than standard calculations. Furthermore, a time-dependent generalization of the noncollinear OEP method is well suited for an ab initio description of spin dynamics. We also show that the magnetic moments of solids Fe, Co, and Ni are well reproduced.
External Publication Status:published
Document Type:Article
Communicated by:Matthias Scheffler
Affiliations:Fritz-Haber-Institut/Theory
External Affiliations:Institut für Physik, Karl-Franzens-Universität Graz, Universitätsplatz 5, A-8010 Graz, Austria

School of Chemistry, The University of Edinburgh, Edinburgh EH9 3JJ, United Kingdom

Department Materials Physics, University of Leoben, Erzherzog Johann-Strasse 3, A-8700 Leoben, Austria

Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany

Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark

Department of Physics, Uppsala University, Box 530, 751 21 Uppsala, Sweden
Identifiers:URL:http://dx.doi.org/10.1103/PhysRevLett.98.196405
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