Could the relaxed and the O-deficient CrO2(100) surface retain half-metallicity?

Abstract

We report the results of a first principles study on the clean and the reduced CrO2(100) surface. It is shown that both surfaces retain the half-metallicity because they share a common feature: the surface Cr atom also behaves like an isolated ion. Thus, the half-metallicity of the CrO2 surfaces can be qualitatively understood by a simple model based on Hund’s rule.