Oxygen K-edge simulation

asked by Diego Carranza-Celis (2019/04/30 05:29)

Dear developers, is it possible to simulate the k-edge for oxygen in a ABO3 perovskyte? In that case, which should be the crystal field symmetry to be used. Thanks in advance


, 2019/06/21 00:21

Dear Diego Carranza-Celis,

The modelling of an O-K edge in transition metal complexes is far from trivial. One either assumes fully non-interacting ions and is then left with the partial O DOS. (plus some additional corrections) or includes the full coulomb interaction on the transition metal and is then left with the question what cluster to take. Van Elp and Arata Tanaka discussed this problem in an early paper, which is still one of the best points to start from PRB 60, 5331 (1999), Threshold electronic structure at the oxygen K edge of 3d-transition-metal oxides: A configuration interaction approach. You would work with a transition metal centred cluster, which has $O_h$ symmetry, but make excitations on the ligand.

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