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LDA DFT simulations of an isolated silicon donor on the (110) surface of GaAs

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posted on 2014-06-23, 13:36 authored by F. J. Tilley, Mervyn Roy, P. A. Maksym
The convergence of the band gap state of a single silicon dopant on the (110) surface of GaAs was investigated. By simulating different sized super-cells we were able to show that a 3x4 super-cell provides a well converged calculation for modelling an isolated dopant, with the total energy being converged to 1 part in 1000. The local density of the silicon band gap state was then checked against a number of more intensive calculations and was found to be well converged, with an eigenvalue accurate to within 3 meV.

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Citation

Journal of Physics: Conference Series, 2014, 526, 012009

Author affiliation

/Organisation/COLLEGE OF SCIENCE AND ENGINEERING/Department of Physics and Astronomy

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  • VoR (Version of Record)

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Journal of Physics: Conference Series

Publisher

IOP Science

issn

1742-6588

eissn

1742-6596

Copyright date

2014

Available date

2014-06-23

Publisher version

http://iopscience.iop.org/1742-6596/526/1/012009/

Language

en

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