Mapping the magnetic exchange interactions from first principles: Anisotropy anomaly and application to Fe, Ni, and Co
Mapping the magnetic exchange interactions from first principles: Anisotropy anomaly and application to Fe, Ni, and Co
复制标题
根据第一原理绘制磁交换相互作用：各向异性异常及其在 Fe、Ni 和 Co 上的应用
DOI：
10.1103/physrevb.82.180404
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发表时间：
2010
影响因子：
3.7
通讯作者：
P. Dederichs
中科院分区：
文献类型：
--
作者：
S. Lounis;P. Dederichs
Mapping the magnetic exchange interactions from model Hamiltonian to density functional theory is a crucial step in multi-scale modeling calculations. Considering the usual magnetic force theorem but with arbitrary rotational angles of the spin moments, a spurious anisotropy in the standard mapping procedure is shown to occur provided by bilinear-like contributions of high order spin interactions. The evaluation of this anisotropy gives a hint on the strength of non-bilinear terms characterizing the system under investigation.
