496 citations · 496 across the 3 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2026
Density-functional theory calculation of hydrogen solubility in cubic silicon carbide at finite temperatures
Jonathan S. Evarts, Anne Chaka, Towfiq Ahmed
An ab initio framework using density-functional theory has been developed to predict hydrogen solubility in both pristine and defective \b{eta}-SiC. This study is motivated by the…
cond-mat.mtrl-sci2007
Crystal asymmetry induces single-atom chain formation in gold nanowires
F. Tavazza, A. Hasmy, L. E. Levine +4
We performed density functional theory and tight-binding molecular dynamics calculations to investigate the formation of suspended linear atom chains when stretching gold nanowires…
cond-mat.mtrl-sci2000★ 496 cited
The Effect of the Environment on alpha-Al_2O_3 (0001) Surface Structures
Xiao-Gang Wang, Anne Chaka, Matthias Scheffler
We report that calculating the Gibbs free energy of the alpha-Al_2O_3 (0001) surfaces in equilibrium with a realistic environment containing both oxygen and hydrogen species is ess…