Berlin 2015 – scientific programme
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MA: Fachverband Magnetismus
MA 15: Magnetic measurement methods
MA 15.4: Talk
Tuesday, March 17, 2015, 10:15–10:30, H 1012
Ab initio calculation of d-metal L-edge RIXS spectra using many-body quantum chemistry methods — •Nikolay A. Bogdanov1, Valentina Bisogni2, Jochen Geck3, Liviu Hozoi1, and Jeroen van den Brink1,4 — 1Brookhaven National Laboratory, USA — 2Institute for Solid State Research, IFW Dresden, Germany — 3Institute for Theoretical Solid State Physics, IFW Dresden, Germany — 4Department of Physics, TU Dresden, Germany
We designed a fully ab initio quantum chemistry scheme for the computation of both d-d excitation energies and intensities as measured by resonant inelastic x-ray scattering (RIXS) in d-electron systems. RIXS has recently emerged as a powerful tool to reliably probe the charge, spin, and orbital degrees of freedom of correlated electrons in solids [1,2]. As a first application we picked up Li2CuO2, a quasi-1D Cu 3d9 oxide with a simple valence configuration in the intermediate state. We use embedded-cluster MCSCF and MRCI techniques [3], including scalar relativistic effects, spin-orbit coupling, and the valence orbital relaxation in the presence of the core hole. The transition matrix elements of the dipole operator are obtained by non-orthogonal configuration interaction. A careful analysis of the RIXS spectra is important for understanding the interplay between local distortions and longer-range lattice anisotropy and its effect on the d-level electronic structure [3,4] and magnetic interactions [4]. [1] L. Ament et al. Rev. Mod. Phys. 83, 705 (2011); [2] J. Schlappa et al. Nature 485, 82 (2012); [3] H.-Y. Huang et al. Phys. Rev. B 84, 235125 (2011); [4] N. A. Bogdanov et al. Phys. Rev. Lett. 110, 127206 (2013).