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

By R.W. Godby, X. Gonze and P. Ghosez

Abstract

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

Year: 1995
OAI identifier: oai:eprints.whiterose.ac.uk:3992

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