A study of transition metal K-edge X-ray absorption spectra of LaBO3 (B= Mn, Fe, Co, Ni), La2CuO4, and SrMnO3 using partial density of states

Transition metal K-edge x-ray absorption near edge structure (XANES) studies have been carried out on LaBO3 (B = Mn, Fe, Co, Ni), La2CuO4, and SrMnO3 compounds. The theoretical spectra have been calculated using the transition metal (TM) 4p density of states (DOS) obtained from full-potential LMTO density functional theory. The exchange-correlation functional used in this calculation is taken under the local density approximation (LDA). The comparison of experimental spectra with the calculated ones indicates that single-particle transitions under the LDA are sufficient to generate all the observed XANES, including that which has earlier been attributed to many-body shake-up transitions and core-hole potentials. The present study reveals that all the experimentally observed features are mainly due to distribution in TM 4p DOS influenced by hybridization with other orbitals. Specifically, for LaMnO3, the feature earlier attributed to the shake-up process is seen to arise from hybridization of Mn 4p with La 6p and O 2p orbitals; in La2CuO4 the features attributed to the core hole potential correspond to hybridization of Cu 4p with La 6p, La 5d, and O 2p orbitals. To see the effect of inhomogeneous electronic charge distribution and on-site Coulomb and exchange interaction (U') on the XANES of these compounds the generalized-gradient approximation and U' corrections are incorporated in the calculations. These corrections do not generate any new features in the spectra but affect the detailed intensity and positions of some of the features.