First-principles approach to noncollinear magnetism: Towards spin dynamics

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

doi:10.1103/PhysRevLett.98.196405

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First-principles approach to noncollinear magnetism: Towards spin dynamics

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Sharma, Sangeeta
Theory, Fritz Haber Institute, Max Planck Society;

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Helbig, N.
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Sharma, S., Dewhurst, J. K., Ambrosch-Draxl, C., Kurth, S., Helbig, N., Pittalis, S., et al. (2007). First-principles approach to noncollinear magnetism: Towards spin dynamics. Physical Review Letters, 98(19): 196405. doi:10.1103/PhysRevLett.98.196405.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0011-00EA-A

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.