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Lattice embedding and equilibrium geometry of metal-halogen chains in the two-band extended Hubbard model

Anusooya, Y and Ramasesha, S (1994) Lattice embedding and equilibrium geometry of metal-halogen chains in the two-band extended Hubbard model. In: Proceedings of the Indian Academy of Sciences - Chemical Sciences, 106 (2). pp. 433-443.

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Abstract

Two-band extended Hubbard model studies show that the shift in optical gap of the metal-halogen (MX) chain upon embedding in a crystalline environment depends upon alternation in the site-diagonal electron-lattice interaction parameter (epsilon(M)) and the strength of electron-electron interactions at the metal site (U(M)). The equilibrium geometry studies on isolated chains show that the MX chains tend to distort for alternating epsilon(M) and small U(M) values.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Indian Academy of Sciences.
Keywords: Two-band extended Hubbard model;lattice embedding ;equilibrium geometry; metal-halogen chains
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 25 Mar 2011 07:10
Last Modified: 25 Mar 2011 07:10
URI: http://eprints.iisc.ernet.in/id/eprint/36060

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