基于最大局域Wannier函数的实紧束缚方法计算亚晶格磁晶各向异性
Intersublattice magnetocrystalline anisotropy using a realistic tight-binding method based on maximally localized Wannier functions
摘要：
利用基于最大局域Wannier函数的紧束缚哈密顿量，研究了$L1_0$过渡金属化合物的双离子磁晶各向异性能. MAE的贡献，从整个布里渊区获得使用磁力定理计算与微扰理论。两种方法的结果一致，都反映了费米面的特征。利用格林函数方法计算了子晶格内和子晶格间对MAE的贡献。我们发现，子晶格间的贡献的符号不同的化合物，其幅度可能是显着的，这表明MAE不能准确地解决在一个单一的离子的方式。利用密度泛函理论对自旋轨道耦合强度进行标度，进一步验证了上述结果.总体而言，这种现实的紧约束方法提供了一种有效的方法来评估和分析MAE，同时保留相应的第一性原理方法的准确性。
英文摘要：
Using a realistic tight-binding Hamiltonian based on maximally localized Wannier functions, we investigate the two-ion magnetocrystalline anisotropy energy (MAE) in $L1_0$ transition metal compounds. MAE contributions from throughout the Brillouin zone are obtained using magnetic force theorem calculations with and without perturbation theory. The results from either method agree with one another, and both reflect features of the Fermi surface. The intra-sublattice and inter-sublattice contributions to MAE are evaluated using a Green's function method. We find that the sign of the inter-sublattice contribution varies among compounds, and that its amplitude may be significant, suggesting MAE can not be resolved accurately in a single-ion manner. The results are further validated by scaling spin-orbit-coupling strength in density functional theory. Overall, this realistic tight-binding method provide an effective approach to evaluate and analyze MAE while retaining the accuracy of corresponding first-principles methods.
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