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Subjects Electronic structure analysis of transition-metal ions and rare-earth ions in crystals based on non-empirical relativistic configuration-interaction calculations
Representative researcher Department of Physics, Kwansei Gakuin University
Kazuyoshi OGASAWARA
The "true electronic states" of various lanthanide compounds and transition-metal compounds have been investigated by the first-principles relativistic configuration interaction calculation program developed by the author. The following results have been obtained. (1) The long life time of the charge-transfer luminescence of Sr2CeO4 was found to originate form the symmetry of the molecular orbitals rather than the spin states. (1) The Eu ions in BaMgAl10O17 mainly occupy the BR site in the bulk and the aBR site on the surface. (3) The peak assignments of Ni L2,3-edge x-ray absorption near edge structures (XANES) of NiO and NiF2 were confirmed by first-principles calculations. (4) A novel program for first-principles calculations of magnetic circular dichroism (MCD) of transition-metal L2,3-edge XANES has been developed. A problem in the applicability of the "sum rule" for 3d transition-metal oxides has been indicated. (5) The peak assignments of K1L1 multiply ionized Kβ emission spectra from Si and SiO2 have been clarified for the first time.