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First-principles approach to noncollinear magnetism: towards spin dynamics.
Sharma, S; Dewhurst, J K; Ambrosch-Draxl, C; Kurth, S; Helbig, N; Pittalis, S; Shallcross, S; Nordström, L; Gross, E K U.
Afiliação
  • Sharma S; Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany. sangeeta.sharma@physik.fu-berlin.de
Phys Rev Lett ; 98(19): 196405, 2007 May 11.
Article em En | MEDLINE | ID: mdl-17677641
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.
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Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Phys Rev Lett Ano de publicação: 2007 Tipo de documento: Article País de afiliação: Alemanha
Buscar no Google
Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Phys Rev Lett Ano de publicação: 2007 Tipo de documento: Article País de afiliação: Alemanha