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Tight-binding approximation for semi-infinite solids. Application of a transform method and of delta function normalization

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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Abstract

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.


Item Type:Article
Related URLs:
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http://dx.doi.org/10.1063/1.464905DOIUNSPECIFIED
http://jcp.aip.org/resource/1/jcpsa6/v98/i7/p5604_s1PublisherUNSPECIFIED
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.
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Funding AgencyGrant Number
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Office of Naval Research (ONR)UNSPECIFIED
Classification Code:PACS: 73.40.Gk, 73.20.At, 71.20.Nr, 71.20.Ps, 34.70.+e
Record Number:CaltechAUTHORS:20120308-102140211
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120308-102140211
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.
ID Code:29644
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:12 Mar 2012 20:41
Last Modified:26 Dec 2012 14:55

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