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|Title:||LDA DFT simulations of an isolated silicon donor on the (110) surface of GaAs|
|Authors:||Tilley, F. J.|
Maksym, P. A.
|Citation:||Journal of Physics: Conference Series, 2014, 526, 012009|
|Abstract:||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.|
|Rights:||Copyright © the authors, 2014. This is an open-access article distributed under the terms of the Creative Commons Attribution License ( http://creativecommons.org/licenses/by/3.0/ ). Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.|
|Appears in Collections:||Published Articles, Dept. of Physics and Astronomy|
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