Ab-initio theory of metal-insulator interfaces in a finite electric field

Details Ab-initio theory of metal-insulator interfaces in a finite electric field Ab-initio theory of metal-insulator interfaces in a finite electric field

2005-11-02

arxiv.org/abs/cond-mat/0511042v3

Phys. Rev. B 75, 205121 (2007)

Physics

Condensed Matter

Materials Science

10 pages, 5 figures, major revision

Scientific paper

10.1103/PhysRevB.75.205121

We present a novel technique for calculating the dielectric response of metal/insulator heterostructures. This scheme allows, for the first time, the fully first-principles calculation of the microscopic properties of thin-film capacitors at finite bias potential. The method can be readily applied to pure insulators, where it provides an interesting alternative to conventional finite-field techniques based on the Berry-phase formalism. We demonstrate the effectiveness of our method by performing comprehensive numerical tests on a model Ag/MgO/Ag heterostructure.

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