First-principles approach to noncollinear magnetism: Towards spin dynamics

S. Sharma, J.K. Dewhurst, C. Ambrosch-Draxl, S. Kurth, N. Helbig, S. Pittalis, Sam Shallcross, L. Nordstrom, E.K.U. Gross

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Abstract

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.
Original languageEnglish
JournalPhysical Review Letters
Volume98
Issue number19
Pages (from-to)196405
ISSN0031-9007
DOIs
Publication statusPublished - 2007

Bibliographical note

Copyright 2007 American Physical Society

Keywords

  • FLUCTUATIONS
  • DENSITY-FUNCTIONAL THEORY
  • SOLIDS
  • FE
  • EFFECTIVE-POTENTIAL METHOD
  • FINITE-TEMPERATURE
  • EXACT EXCHANGE

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