Relativistic cluster calculation of ligand-field multiplet effects on cation L-2,L-3 x-ray-absorption edges of SrTiO3, NiO, and CaF2 - art. no. 115413

Authors
Ogasawara, K Iwata, T Koyama, Y Ishii, T Tanaka, I Adachi, H
Citation
K. Ogasawara et al., Relativistic cluster calculation of ligand-field multiplet effects on cation L-2,L-3 x-ray-absorption edges of SrTiO3, NiO, and CaF2 - art. no. 115413, PHYS REV B, 6411(11), 2001, pp. 5413
Citations number
16
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
6411
Issue
11
Year of publication
2001
Database
ISI
SICI code
0163-1829(20010915)6411:11<5413:RCCOLM>2.0.ZU;2-F
Abstract
A totally nonempirical relativistic cluster calculation of transition-metal L-2,L-3-edge x-ray-absorption near-edge structure including configuration interaction has been performed. A remarkable predictive power of this calcu lation has been demonstrated for three contrasting materials with different d-electron numbers and different coordination numbers (SrTiO3, NiO, and Ca F2) by excellent reproduction of both the absolute peak energies and their relative intensities without any empirical parameters.