1742-6596_526_1_012009.pdf (890.04 kB)
LDA DFT simulations of an isolated silicon donor on the (110) surface of GaAs
journal contributionposted 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.
CitationJournal of Physics: Conference Series, 2014, 526, 012009
Author affiliation/Organisation/COLLEGE OF SCIENCE AND ENGINEERING/Department of Physics and Astronomy
- VoR (Version of Record)