Estimation of Correlation Energy and the Exchange Constant in Yttrium Barium Copper Oxides

Ramasesha, S (1987) Estimation of Correlation Energy and the Exchange Constant in Yttrium Barium Copper Oxides. In: Chemical Physics Letters, 141 (5). pp. 401-404.

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Abstract

The Hubbard on-site correlation energy U and the transfer energy t for the electron hop between the copper $d_{x^2-y^2}$ and the overlapping p orbital of the nearest-neighbour oxygen atom are estimated based on the XPS results on these compounds. Using these parameters, it is predicted that the BIS spectra should show a peak around 2 eV. The strength of the exchange interaction between the copper atoms is estimated to be 0.14 eV in the planes and 0.07 eV in the chains, correct to fourth order in perturbation theory for a half-filled $d_{x^2-y^2}$ band.

Item Type:	Journal Article
Publication:	Chemical Physics Letters
Publisher:	Elsevier
Additional Information:	Copyright of this article belongs to Elsevier.
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	10 Mar 2008
Last Modified:	19 Sep 2010 04:43
URI:	http://eprints.iisc.ac.in/id/eprint/13225

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