Electronic excitation spectra from ab initio band-structure results for LaMO3 (M=Cr,Mn,Fe,Co,Ni).
/ Abstract
We present calculated electron excitation spectra for the LaMO3 series (M=Cr-Ni) obtained within ab-initio band structure calculations for the real geometric and magnetic structures. The calculated results show good agreement with the experimentally obtained spectra. This suggests that the transition metal-transition metal interactions via the oxygen atom play an important role in determining the spectroscopic features and indicates a smaller value of U/t than has been believed so far. The present approach undermines the importance of multiplet interactions which otherwise play an important role within various single impurity models.
Journal: Physical review. B, Condensed matter