X-ray absorption spectroscopy measured at the \(L\)-edge of transition metals (TMs) is a powerful element-selective tool providing direct information about the correlation effects in the \(3d\) states. The theoretical modeling of the \(2p\rightarrow3d\) excitation processes remains to be challenging for contemporary \textit{ab initio} electronic structure techniques, due to strong core-hole and multiplet effects influencing the spectra. In this work we present a realization of the method combining the density-functional theory with multiplet ligand field theory, proposed in Haverkort et al. (https://link.aps.org/doi/10.1103/PhysRevB.85.165113), Phys. Rev. B 85, 165113 (2012). In this approach a single-impurity Anderson model (SIAM) is constructed, with almost all parameters obtained from first principles, and then solved to obtain the spectra. In our implementation we adopt the language of the dynamical mean-field theory and utilize the local density of states and the hybridization...

Theory of \(L\)-edge spectroscopy of strongly correlated systems

10.48550/arxiv.1706.08168