Density-functional theory of polar insulators

We examine the density-functional theory of macroscopic insulators, obtained in the large-cluster limit or under periodic boundary conditions. For polar crystals, we find that the two procedures are not equivalent. In a large-cluster case, the exact exchange-correlation potential acquires a homogeneous ''electric field'' which is absent from the usual local approximations, and the Kohn-Sham electronic system becomes metallic. With periodic boundary conditions, such a field ist forbidden, and the polarization deduced from Kohn-Sham wave functions is incorrect even if the exact functional is used.