The application of an atomic effective potential to the electronic structure and bonding of Si2

Jules W. Moskowitz, Sid Topiol, Lawrence C. Snyder
1980 Journal of Chemical Physics  
This paper presents recent developments in the effective potential method for the study of semiconductor nanostructures at the atomic level. By using calculations based on the density functional theory in approaching local density, we demonstrate that the effective potential derivation framework can be extended to different compositions and is not restricted to materials with the same number of anions and cations. We show that this method can be applied to the derivation of atomic impurity
more » ... tomic impurity potentials. Given the similarity in the results obtained using the effective potential method and the density functional theory, the results allow us to conclude that the new generation of potentials are sufficiently precise to be applied to the study of semiconductor nanostructures in which the number of atoms exceeds the limit for standard calculations made using the density functional theory.
doi:10.1063/1.440196 fatcat:rrbgfp453vdwfe6vtvvgfxmxze