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Title: LDA DFT simulations of an isolated silicon donor on the (110) surface of GaAs
Authors: Tilley, F. J.
Roy, Mervyn
Maksym, P. A.
First Published: 18-Jun-2014
Publisher: IOP Science
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.
DOI Link: 10.1088/1742-6596/526/1/012009
ISSN: 1742-6588
eISSN: 1742-6596
Version: Publisher Version
Status: Peer-reviewed
Type: Journal Article
Rights: Copyright © the authors, 2014. This is an open-access article distributed under the terms of the Creative Commons Attribution License ( ). 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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