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

TL;DR

This paper introduces a new first-principles computational method to analyze the dielectric response of metal-insulator interfaces under finite electric fields, enabling detailed microscopic insights into thin-film capacitors.

Contribution

The authors develop a novel ab-initio technique for calculating dielectric properties of metal/insulator heterostructures at finite bias, surpassing traditional Berry-phase methods.

Findings

Successfully applied to Ag/MgO/Ag heterostructure

Provides detailed microscopic properties at finite bias

Offers an alternative to existing finite-field techniques

Abstract

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.