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Electronic excitation spectra from ab initio band-structure results for $LaMO_3$ (M=Cr,Mn,Fe,Co,Ni)

Sarma, DD and Shanthi, N and Mahadevan, Priya (1996) Electronic excitation spectra from ab initio band-structure results for $LaMO_3$ (M=Cr,Mn,Fe,Co,Ni). In: Physical Review B, 54 (3). pp. 1622-1628.

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We present calculated electron excitation spectra for the $LaMO_3$ series (M5Cr-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.

Item Type: Journal Article
Publication: Physical Review B
Publisher: American Physical Society
Additional Information: Copyright of this article belongs to American Institute of Physics.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 15 Dec 2006
Last Modified: 19 Sep 2010 04:33
URI: http://eprints.iisc.ac.in/id/eprint/9123

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