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Nonlinear stability of E centers in Si1-xGex: electronic structure calculations

Chroneos, A.; Bracht, H.; Jiang, C. and Uberuaga, B. P. (2008). Nonlinear stability of E centers in Si1-xGex: electronic structure calculations. Physical Review B, 78(19) p. 195201.

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DOI (Digital Object Identifier) Link: http://dx.doi.org/10.1103/PhysRevB.78.195201
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Abstract

Electronic structure calculations are used to investigate the binding energies of defect pairs composed of lattice vacancies and phosphorus or arsenic atoms (E centers) in silicon-germanium alloys. To describe the local environment surrounding the E center we have generated special quasirandom structures that represent random silicon-germanium alloys. It is predicted that the stability of E centers does not vary linearly with the composition of the silicon-germanium alloy. Interestingly, we predict that the nonlinear behavior does not depend on the donor atom of the E center but only on the host lattice. The impact on diffusion properties is discussed in view of recent experimental and theoretical results.

Item Type: Journal Article
Copyright Holders: 2008 The American Physical Society
ISSN: 1550-235X
Academic Unit/Department: Mathematics, Computing and Technology > Engineering & Innovation
Item ID: 35176
Depositing User: Alexander Chroneos
Date Deposited: 07 Nov 2012 12:05
Last Modified: 09 Nov 2012 05:04
URI: http://oro.open.ac.uk/id/eprint/35176
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