The $L_{2,3}$ x-ray absorption near-edge structures (XANES) and electron energy loss near-edge structures (ELNES) of $3d$ transition metal (TM) oxides are systematically calculated by the ab initio charge transfer multiplet (CTM) method using fully relativistic molecular spinors on the basis of density-functional theory. The electronic excitation from molecular spinors mainly composed of O-$2p$ to those of TM-$3d$, that is, charge transfer, is included by considering additional electronic configurations in the configuration interactions. The effects of the covalency and charge transfer on the TM-$L_{2,3}$ XANES are investigated in detail. The power of the ab initio CTM method to quantitatively reproduce the spectra is demonstrated. Meanwhile, limitations of the application of the method are discussed.

• Received 13 January 2011

DOI:https://doi.org/10.1103/PhysRevB.83.155107