Ab Initio Modeling of Defects in Insulating Materials

A. Tackett, R. Dunning, Y. Zeng, N.A.W. Holzwarth, G.E. Matthews
1997 Materials Science Forum  
Most methods of modeling defects in insulators use empirical potentials. Such methods, including those based on Mott and Littleton 1 , have yielded considerable understanding of the structure of defects in ionic materials. However, modeling highly relaxed defect structures by those methods requires the use of empirical potentials beyond their regions of known accuracy. First principles methods do not depend on empirical potentials, but they have rarely been used in simulating defects in ionic
more » ... defects in ionic solids, where long range Coulombic interactions necessitate the use of large supercells. Many ab initio methods alternate between unconstrained energy minimization and reimposition of the orthogonality of the wave functions. We discuss large-scale nonlinearly constrained optimization methods that we believe hold the promise in finding the electronic structure of defects in insulators using ab initio methods.
doi:10.4028/www.scientific.net/msf.239-241.361 fatcat:3y57q3i3ifhwvi5lt3z5ge4iha