Electronic Structure Of Defects In Dielectrics With Electronic Correlation

摘要

A consistent and accurate calculation of the electronic levels of defects in insulators is still difficult despite all advances in ab initio techniques. Here we report applications of a density-functional-based self-interaction corrected method to defect in oxides exhibiting different degrees of electronic correlation. that Fundamental gaps agreeing well with experiment can be obtained even where conventional techniques give metallic behavior. We analyze the electronic and charging levels of a selection of defects in oxides of technological interest (O vacancy in HfO{sub}2, and LaAlO{sub}3, Mn in CuO, and O interstitial in YBa{sub}2Cu{sub}3O{sub}6). The calculated properties exhibit an improved consistency, sometimes qualitative, over previous treatments.