Pre-K-edge structure on anomalous X-ray scattering in LaMnO3

• Published in: Journal of the Physical Society of Japan Vol. 69; no. 6; pp. 1614 - 1617
• Main Authors: TAKAHASHI, M, IGARASHI, J.-I, FULDE, P
• Format: Journal Article
• Language: English
• Published: Tokyo Institute of Pure and Applied Physics 2000; Physical Society of Japan; The Physical Society of Japan
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Density functional theory, local density approximation; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Methods of electronic structure calculations; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Other inorganic compounds; Other interactions of matter with particles and radiation; Physics; X-ray scattering; X-ray scattering; Ternary compounds; Lanthanum compounds; Theoretical study; KKR calculations; Energy-level density; Jahn-Teller effect; Manganites; Local density approximation
• ISSN: 0031-9015; 1347-4073
• DOI: 10.1143/JPSJ.69.1614

We study the pre-K-edge structure of the resonant X-ray scattering for forbidden reflections (anomalous scattering) in LaMnO3, using the band structure calculation based on the local density approximation. We find a two-peak structure with an intensity approximately 1/100 that of the main peak. This originates from a mixing of 4p states of Mn to 3d states of neighboring Mn sites. The effect is enhanced by an interference with the tail of the main peak. The effect of the quadrupole transition is found to be one order of magnitude smaller than that of the dipole transition, slightly modifying the azimuthal-angle dependence.