State-tracking first-principles determination of magnetocrystalline anisotropy.
State-tracking first-principles determination of magnetocrystalline anisotropy.
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DOI：
10.1103/physrevlett.70.869
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发表时间：
1993-02
影响因子：
8.6
通讯作者：
Wang;Wu;Freeman
中科院分区：
文献类型：
--
作者：
Wang;Wu;Freeman
提出了一种确定磁晶各向异性（MCA）能量的状态跟踪方法，其中自旋轨道耦合扰动占据态是根据它们与未扰动占据态的波函数而不是它们的能量来定义的.这就保证了力定理得到很好的满足--这是所有非自洽微扰过程中的一个非常重要的特征。在计算应变对Fe单层MCA的影响时（使用全势线性增广平面波方法），即使使用少量k点（在全布里渊区中为10（2）个）也获得了高度稳定的结果，而之前需要10（4）个点。
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.