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29 March 2024
 
  » pubmed » pmid17677641

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First-principles approach to noncollinear magnetism: towards spin dynamics
S Sharma ; J K Dewhurst ; C Ambrosch-Draxl ; S Kurth ; N Helbig ; S Pittalis ; S Shallcross ; L Nordström ; E K U Gross ;
Date 11 May 2007
Journal Phys Rev Lett, 98 (19), 196405
AbstractA 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.
Source PubMed, pmid17677641
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