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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