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Calculation of x-ray-absorption spectra of strongly correlated systems

Priya, Mahadevan and Sarma, DD (2000) Calculation of x-ray-absorption spectra of strongly correlated systems. In: Physical Review B, 61 (11). pp. 7402-7408.

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Abstract

The $L_{2,3}$ edge x-ray-absorption spectra for transition-metal compounds are usually calculated retaining only those states in the ground-state wave function which correspond to a purely ionic configuration at the transition-metal site, as well as those arising from a single electron transfer from the surrounding ligand sites. We critically compare such a truncated basis approach to a complete basis approach, which is exact within the assumed cluster model,and discuss the limitations of the approximate method, specifically in the case of compounds with the transition-metal ion in a formal high oxidation state. It is shown that while the truncated basis approach may be adequate for divalent transition-metal compounds, it can lead to erroneous estimates for parameter strengths in the case of highly oxidized, and consequently, strongly covalent compounds.

Item Type: Journal Article
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: 11 Sep 2006
Last Modified: 19 Sep 2010 04:30
URI: http://eprints.iisc.ernet.in/id/eprint/8182

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