Continuum Charge Excitations in High-Valence Transition-Metal Oxides Revealed by Resonant Inelastic X-ray Scattering (1803.03820v4)

Abstract: We present a theoretical investigation of the origin of Raman-like and fluorescencelike (FL) features of resonant inelastic x-ray scattering (RIXS) spectra. Using a combination of local-density approximation + dynamical mean-field theory and a configuration interaction solver for Anderson impurity model, we calculate the $L$-edge RIXS and x-ray absorption spectra of high-valence transition-metal oxides LaCuO$_3$ and NaCuO$_2$. We analyze in detail the behavior of the FL feature and show how it is connected to the details of electronic and crystal structure. On the studied compounds we demonstrate how material details determine whether the electron-hole continuum can be excited in the $L$-edge RIXS process.