Density Functional Theory of Polar Insulators

Details Density Functional Theory of Polar Insulators Density Functional Theory of Polar Insulators

1996-11-28

arxiv.org/abs/cond-mat/9611234v1

Physics

Condensed Matter

Materials Science

9 pages, 3 figures, to appear in Phys. Rev. Lett

Scientific paper

10.1103/PhysRevLett.78.294

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 is forbidden, and the polarization deduced from Kohn-Sham wavefunctions is incorrect even if the exact functional is used.

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