Density-polarisation functional theory of the response of a periodic insulating solid to an electric field

TY - JOUR

T1 - Density-polarisation functional theory of the response of a periodic insulating solid to an electric field

AU - Godby, R.W.

AU - Gonze, X.

AU - Ghosez, P.

N1 - © 1995 American Physical Society. This is an author produced version of the published paper. Uploaded in accordance with the publisher's self-arching policy.

PY - 1995/5/15

Y1 - 1995/5/15

N2 - The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of the periodic density change~: it depends also on the change in the macroscopic {\em polarization}. Moreover, the dependence of the exchange-correlation energy on polarization induces an exchange-correlation electric field. These effects are exhibited for a model semiconductor. We also show that the scissor-operator technique is an approximate way of bypassing this polarization dependence.

AB - The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of the periodic density change~: it depends also on the change in the macroscopic {\em polarization}. Moreover, the dependence of the exchange-correlation energy on polarization induces an exchange-correlation electric field. These effects are exhibited for a model semiconductor. We also show that the scissor-operator technique is an approximate way of bypassing this polarization dependence.

U2 - 10.1103/PhysRevLett.74.4035

DO - 10.1103/PhysRevLett.74.4035

M3 - Article

SN - 0031-9007

VL - 74

SP - 4035

EP - 4038

JO - Physical Review Letters

JF - Physical Review Letters

IS - 20

ER -