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Electronic excitation spectra from ab-initio band structure results for LaMO_3 (M = Cr-Ni)

D. D. Sarma·N. Shanthi·Priya Mahadevan
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Abstract

We present calculated electron excitation spectra for the LaMO_3 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.

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D. D. Sarma, N. Shanthi, Priya Mahadevan. 1996-11-13. Electronic excitation spectra from ab-initio band structure results for LaMO_3 (M = Cr-Ni). https://doi.org/10.1103/physrevb.54.1622

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