title: Orbital breathing effects in the computation of x-ray d-ion spectra in solids by ab initio wave-function-based methods.
abstract: In existing theoretical approaches to core-level excitations of transition-metal ions in solids relaxation and polarization effects due to the inner core hole are often ignored or described phenomenologically. Here we set up an ab initio computational scheme that explicitly accounts for such physics in the calculation of x-ray absorption and resonant inelastic x-ray scattering spectra. Good agreement is found with experimental transition-metal L-edge data for the strongly correlated d9cuprate Li2CuO2, for which we determine the absolute scattering intensities. The newly developed methodology opens the way for the investigation of even more complex dnelectronic structures of group VI B to VIII B correlated oxide compounds.
authors.affiliation: Institute for Theoretical Solid State Physics, IFW Dresden, Helmholtzstr. 20, 01069 Dresden, Germany. Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany.
authors.forename: Nikolay A
authors.initials: NA
authors.lastname: Bogdanov
authors.forename: Valentina
authors.initials: V
authors.lastname: Bisogni
authors.forename: Roberto
authors.initials: R
authors.lastname: Kraus
authors.forename: Claude
authors.initials: C
authors.lastname: Monney
authors.forename: Kejin
authors.initials: K
authors.lastname: Zhou
authors.forename: Thorsten
authors.initials: T
authors.lastname: Schmitt
authors.forename: Jochen
authors.initials: J
authors.lastname: Geck
authors.forename: Alexander O
authors.initials: AO
authors.lastname: Mitrushchenkov
authors.forename: Hermann
authors.initials: H
authors.lastname: Stoll
authors.forename: Jeroen
authors.initials: J
authors.lastname: van den Brink
authors.forename: Liviu
authors.initials: L
authors.lastname: Hozoi