State-tracking first-principles determination of magnetocrystalline anisotropy

Ding Sheng Wang; Ruqian Wu; Arthur J Freeman

doi:10.1103/PhysRevLett.70.869

State-tracking first-principles determination of magnetocrystalline anisotropy

Ding Sheng Wang, Ruqian Wu, Arthur J Freeman

Northwestern University

Research output: Contribution to journal › Article

180 Citations (Scopus)

Abstract

A state-tracking method is proposed for the determination of the magnetocrystalline anisotropy (MCA) energy, in which the spin-orbit coupling perturbed occupied states are defined according to their wave functions as related to the unperturbed occupied states, instead of their energies. This ensures that the force theorem is well satisfied-a very important feature in all non-self-consistent procedures. In calculations for the effect of strain on the MCA of an Fe monolayer (using the full-potential linearized augmented plane-wave method), highly stable results were obtained even with a small number of k points (102 in the full Brillouin zone) versus the 104 points needed previously.

Original language	English
Pages (from-to)	869-872
Number of pages	4
Journal	Physical Review Letters
Volume	70
Issue number	6
DOIs	https://doi.org/10.1103/PhysRevLett.70.869
Publication status	Published - 1993

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ASJC Scopus subject areas

Physics and Astronomy(all)

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Wang, D. S., Wu, R., & Freeman, A. J. (1993). State-tracking first-principles determination of magnetocrystalline anisotropy. Physical Review Letters, 70(6), 869-872. https://doi.org/10.1103/PhysRevLett.70.869

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10.1103/PhysRevLett.70.869