Magnetic Transition State Searching: Beyond the Static Ion Approximation
Magnetic Transition State Searching: Beyond the Static Ion Approximation
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DOI：
10.3390/magnetochemistry9020042
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发表时间：
2023-01
期刊：
影响因子：
2.7
通讯作者：
R. A. Lawrence;Scott J. Donaldson;Matt Probert
中科院分区：
文献类型：
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作者：
R. A. Lawrence;Scott J. Donaldson;Matt Probert
利用密度泛函理论研究了结构弛豫对磁晶各向异性能的影响。从理论上讨论了磁结构耦合对磁声发射的影响，包括磁结构耦合对磁声发射尝试频率的影响。在局域密度近似（LDA）范围内计算了铁磁FePt（3.45 meV/公式单位）和反铁磁PtMn（0.41 meV/公式单位）的MAE。计算了结构弛豫的影响，发现铁磁体的MAE降低<0.5%，反铁磁体的MAE降低<20%。
The effect of structural relaxations on the magnetocrystalline anisotropy energy (MAE) was investigated by using density functional theory (DFT). The theory of the impact of magnetostructural coupling on the MAE was discussed, including the effects on attempt frequency. The MAE for ferromagnetic FePt (3.45 meV/formula unit) and antiferromagnetic PtMn (0.41 meV/formula unit) were calculated within the local density approximation (LDA). The effects of the structural relaxation were calculated and found to give a <0.5% reduction to the MAE for the ferromagnet and ∼20% for the antiferromagnet.