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Estimates of electronic interaction parameters for LaMO3 compounds (M=Ti-Ni) from ab-initio approaches

By Priya Mahadevan, N. Shanthi and D. D. Sarma

Abstract

We have analyzed the ab-initio local density approximation band structure calculations for the family of perovskite oxides, LaMO3 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.

Year: 2008
OAI identifier: oai:CiteSeerX.psu:10.1.1.305.5661
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