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

Journal Article · Mon Jan 01 04:00:00 EST 2007 · Journal of Physics: Condensed Matter

DOI:https://doi.org/10.1088/0953-8984/19/3/036212· OSTI ID:930623

Pandey, S; Khalid, S; Pimpale, A

Transition metal K-edge x-ray absorption near edge structure (XANES) studies have been carried out on LaBO{sub 3} (B = Mn, Fe, Co, Ni), La{sub 2}CuO{sub 4}, and SrMnO{sub 3}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 LaMnO{sub 3}, 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 La{sub 2}CuO{sub 4} 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{prime}) on the XANES of these compounds the generalized-gradient approximation and U{prime} 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.

• Research Organization: Brookhaven National Laboratory (BNL) National Synchrotron Light Source
• Sponsoring Organization: Doe - Office Of Science
• DOE Contract Number: AC02-98CH10886
• OSTI ID: 930623
• Report Number(s): BNL--80960-2008-JA
• Journal Information: Journal of Physics: Condensed Matter, Journal Name: Journal of Physics: Condensed Matter Vol. 19; ISSN 0953-8984; ISSN JCOMEL
• Country of Publication: United States
• Language: English

Related Subjects

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
ABSORPTION
ABSORPTION SPECTRA
APPROXIMATIONS
CHARGE DISTRIBUTION
DISTRIBUTION
EXCHANGE INTERACTIONS
FUNCTIONALS
HYBRIDIZATION
SPECTRA
TRANSITION ELEMENTS
national synchrotron light source