Abstract Ab initio simulations of the pre-edge XAS spectra and other related resonance spectroscopies require taking into account 3d-4p hybridization on the 3d metal site. While the hybridization Hamiltonian could be parameterized on the basis of the symmetry of the system we introduce instead a set of 4p orbitals directly within the local Hamiltonian of the multiplet ligand-field approach. The maximally localized Wannier orbitals and 3d-4p hoppings are calculated then on the basis of band structure and total potential of the system. We show applicability of the method on the Fe 3 O 4 structure with the Fe ions in different coordination and charge state in a single unit cell.

中文翻译：

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带有 pd 杂交的 MLFT 方法用于前边缘 XANES 的从头模拟

摘要 前边缘 XAS 光谱和其他相关共振光谱的从头算模拟需要考虑 3d 金属位点上的 3d-4p 杂交。虽然杂交哈密顿量可以基于系统的对称性进行参数化，但我们直接在多重配体场方法的局部哈密顿量内引入了一组 4p 轨道。然后根据系统的能带结构和总电位计算最大局域万尼尔轨道和 3d-4p 跳跃。我们展示了该方法对 Fe 3 O 4 结构的适用性，其中 Fe 离子在单个晶胞中处于不同的配位和电荷状态。