Marcus, R. A. (1993) Tight-binding approximation for semi-infinite solids. Application of a transform method and of delta function normalization. Journal of Chemical Physics, 98 (7). pp. 5604-5611. ISSN 0021-9606 http://resolver.caltech.edu/CaltechAUTHORS:20120308-102140211
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A transform method for treating semi‐infinite solids in the tight‐binding (TB) approximation is introduced. The difference equations for the TB orbital coefficients are converted, thereby, to convenient algebraic equations. For this purpose, a Dirac delta function normalization for the wave function is also introduced, instead of the usual box one. Single and coupled bands are treated, and the methods are applied elsewhere to electron transfer problems at interfaces.
|Additional Information:||© 1993 American Institute of Physics. Received 9 September 1992; accepted 27 November 1992. It is a pleasure to acknowledge the Office of Naval Research and the National Science Foundation for their support of this research.|
|Classification Code:||PACS: 73.40.Gk, 73.20.At, 71.20.Nr, 71.20.Ps, 34.70.+e|
|Official Citation:||Tight‐binding approximation for semi‐infinite solids. Application of a transform method and of delta function normalization R. A. Marcus J. Chem. Phys. 98, 5604 (1993); http://dx.doi.org/10.1063/1.464905|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Ruth Sustaita|
|Deposited On:||12 Mar 2012 20:41|
|Last Modified:||26 Dec 2012 14:55|
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