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APS » Journals » Phys. Rev. B » Volume 72 » Issue 19
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Phys. Rev. B 72, 193204 (2005) [4 pages]

Conduction-band tight-binding description for Si applied to P donors

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A. S. Martins1, Timothy B. Boykin2, Gerhard Klimeck3, and Belita Koiller4
1Instituto de Física, Universidade Federal Fluminense, 24210-340, Niteroi-RJ, Brazil
2Department of Electrical and Computer Engineering, The University of Alabama in Huntsville, Huntsville, Alabama 35899, USA
3Network for Computational Nanotechnology, Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907, USA and Jet Propulsion Laboratory, California Institute of Technology, Pasadena, California 91109, USA
4Instituto de Física, Universidade Federal do Rio de Janeiro, Cx.P. 68.528, 21945-970, RJ, Brazil

Received 6 May 2005; revised 21 July 2005; published 29 November 2005

A tight-binding parametrization for silicon, optimized to correctly reproduce effective masses as well as the reciprocal space positions of the conduction-band minima, is presented. The reliability of the proposed parametrization is assessed by performing systematic comparisons between the descriptions of donor impurities in Si using this parametrization and previously reported ones. The spectral decomposition of the donor wave function demonstrates the importance of incorporating full band effects for a reliable representation, and that an incomplete real space description results from a truncated reciprocal space expansion as proposed within the effective mass theory.

© 2005 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.72.193204
DOI:
10.1103/PhysRevB.72.193204
PACS:
71.15.Ap, 71.55.Cn, 03.67.Lx
 
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