First-principles approach to Non-Collinear Magnetism: towards Spin-dynamics

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dc.creatorSharma, S.
dc.creatorDewhurst, J. K.
dc.creatorAmbrosch-Draxl, C.
dc.creatorKurth, S.
dc.creatorHelbig, N.
dc.creatorPittalis, S.
dc.creatorGross, E. K. U.
dc.creatorShallcross, S.
dc.creatorNordstroem, L.
dc.date2005-10-29
dc.date2007-03-28
dc.date.accessioned2026-07-07T07:53:59Z
dc.date.available2026-07-07T07:53:59Z
dc.descriptionA description of non-collinear 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 non-collinear structure than standard calculations. Furthermore, a time-dependent generalization of the non-collinear 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.
dc.description4 pages 2 fig accepted in Phys. Rev. Lett. (2007)
dc.identifierhttps://arxiv.org/abs/cond-mat/0510800
dc.identifierhttp://arxiv.org/abs/cond-mat/0510800
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/126436
dc.subjectMaterials Science
dc.titleFirst-principles approach to Non-Collinear Magnetism: towards Spin-dynamics
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