STATE-TRACKING 1ST-PRINCIPLES DETERMINATION OF MAGNETOCRYSTALLINE ANISOTROPY

被引：178

作者：

WANG, DS ^{[1
]}

WU, RQ ^{[1
]}

FREEMAN, AJ ^{[1
]}

机构：

[1] ACAD SINICA,INST PHYS,BEIJING 100080,PEOPLES R CHINA

来源：

PHYSICAL REVIEW LETTERS | 1993年 / 70卷 / 06期

关键词：

D O I：

10.1103/PhysRevLett.70.869

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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 perturbative 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 (10(2) in the full Brillouin zone) versus the 10(4) points needed previously.

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页码：869 / 872

页数：4

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