%0 Journal Article
%T A Finite-Size Supercell Correction Scheme for Charged Defects in One-Dimensional Systems
%A Sunghyun Kim
%A Ji-Sang Park
%A K. J. Chang
%J Physics
%D 2014
%I arXiv
%R 10.1103/PhysRevB.90.085435
%X We propose a new finite-size correction scheme for the formation energy of charged defects and impurities in one-dimensional systems within density functional theory. The energy correction in a supercell geometry is obtained by solving the Poisson equation in a continuum model which is described by an anistrotropic permittivity tensor, with the defect charge distribution derived from first-principles calculations. We implement our scheme to study impurities and dangling bonds in silicon nanowires and demonstrate that the formation energy of charged defects rapidly converges with the supercell size.
%U http://arxiv.org/abs/1402.5733v1