Phys. Rev. B 75, 205121 (2007) [10 pages]
Ab initio theory of metal-insulator interfaces in a finite electric field
Abstract
References (36)
Citing Articles
Received 13 October 2006; published 22 May 2007
We present a technique for calculating the dielectric response of periodic metal-insulator heterostructures. This scheme allows 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 appealing 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.
©2007 The American Physical Society
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