Density-functional theory of polar insulators

Gonze, Xavier;Ghosez, P.;Godby, RW.
(1997) Physical Review Letters — Vol. 78, n° 2, p. 294-297 (1997)

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Abstract
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.
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Gonze, X., Ghosez, P., & Godby, RW. (1997). Density-functional theory of polar insulators. Physical Review Letters, 78(2), 294-297. https://doi.org/10.1103/PhysRevLett.78.294 (Original work published 1997)