3.2k citations · 6.3k across the 36 of their papers we have counts for
Showing 2003 · cond-mat.mtrl-sciShow all
2 papers · 2 filters
cond-mat.mtrl-sci2003★ 180 cited
Improving the convergence of defect calculations in supercells - an ab initio study of the neutral silicon vacancy
M. I. J. Probert, M. C. Payne
We present a systematic methodology for the accurate calculation of defect structures in supercells which we illustrate with a study of the neutral vacancy in silicon. This is a pr…
cond-mat.mtrl-sci2003★ 238 cited
Chemically active substitutional nitrogen impurity in carbon nanotubes
Andriy H. Nevidomskyy, Gábor Csányi, Michael C. Payne
We investigate the nitrogen substitutional impurity in semiconducting zigzag and metallic armchair single-wall carbon nanotubes using ab initio density functional theory. At low co…