Core-to-Core X-ray Emission Spectra from Wannier Based Multiplet Ligand Field Theory

Abstract

Recent advances using Density Functional Theory (DFT) to augment Multiplet Ligand Field Theory (MLFT) have led to ab-initio calculations of many formerly empirical parameters. This development makes MLFT more predictive instead of interpretive, thus improving its value for understanding highly correlated 3d, 4d, and f-electron systems. Here, we explore a DFT + MLFT based approach for core-to-core K{\alpha} x-ray emission spectra (XES) and evaluate its performance for a range of transition metal systems. We find good agreement between theory and experiment, as well as the ability to capture key spectral trends related to spin and oxidation state. We also discuss limitations of the model in the context of the remaining free parameters and suggest directions forward.