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First-principles approach to noncollinear magnetism: Towards spin dynamics
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2007 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 98, no 19, 196405- p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2007. Vol. 98, no 19, 196405- p.
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Physical Sciences
URN: urn:nbn:se:uu:diva-144945DOI: 10.1103/PhysRevLett.98.196405ISI: 000246413200036OAI: oai:DiVA.org:uu-144945DiVA: diva2:395115
Available from: 2011-02-04 Created: 2011-02-04 Last updated: 2012-03-26Bibliographically approved

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