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

The transition metal K-edge x-ray absorption near edge structure (XANES) studies have been carried on LaBO3 (B=Mn, Fe, Co, Ni), La2CuO4 and SrMnO3 compounds. The theoretical spectra have been calculated using 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 local density approximation (LDA). The comparison of experimental spectra with the calculated ones indicates that single-particle transitions under LDA are sufficient to generate all the observed XANES including those which have 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 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 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 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.Comment: 23 pages, 8 figures. To appear in J. Phys.: Condens. Matte

X-ray Absorption Near-Edge Structure calculations with pseudopotentials. Application to K-edge in diamond and alpha-quartz

We present a reciprocal-space pseudopotential scheme for calculating X-ray absorption near-edge structure (XANES) spectra. The scheme incorporates a recursive method to compute absorption cross section as a continued fraction. The continued fraction formulation of absorption is advantageous in that it permits the treatment of core-hole interaction through large supercells (hundreds of atoms). The method is compared with recently developed Bethe-Salpeter approach. The method is applied to the carbon K-edge in diamond and to the silicon and oxygen K-edges in alpha-quartz for which polarized XANES spectra were measured. Core-hole effects are investigated by varying the size of the supercell, thus leading to information similar to that obtained from cluster size analysis usually performed within multiple scattering calculations.Comment: 11 pages, 4 figure