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Estimates of electronic interaction parameters for $LaMO_3$ compounds (M=Ti–Ni) from ab initio approaches

Mahadevan, Priya and Shanthi, N and Sarma, DD (1996) Estimates of electronic interaction parameters for $LaMO_3$ compounds (M=Ti–Ni) from ab initio approaches. In: Physical Review B, 54 (16). 11199 -11206.

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We have analyzed the ab initio local-density-approximation band-structure calculations for the family of perovskite oxides, $LaMO_3$ with M=Ti–Ni within a parametrized nearest-neighbor tight-binding model, and extracted various interaction strengths. We study the systematics in these interaction parameters across the transition-metal series, and discuss the relevance of these in a many-body description of these oxides. The results obtained here compare well with estimates of these parameters obtained via analysis of electron spectroscopic results in conjunction with the Anderson impurity model. The dependence of the hopping interaction strength t is found to be approximately $r^{-3}$.

Item Type: Journal Article
Publication: Physical Review B
Publisher: American Physical Society
Additional Information: Copyright of this article belongs to The American Physical Society.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 17 Jan 2007
Last Modified: 19 Sep 2010 04:33
URI: http://eprints.iisc.ac.in/id/eprint/9308

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