First-principles approach to lattice-mediated magnetoelectric effects

TL;DR

This paper introduces a first-principles computational method to evaluate the lattice-mediated magnetoelectric response in magnetic insulators, demonstrated on Cr2O3, highlighting its potential to identify dominant coupling mechanisms.

Contribution

The paper develops a novel first-principles scheme specifically for calculating the lattice-mediated magnetoelectric response, emphasizing its applicability to strongly coupled materials.

Findings

Method successfully applied to Cr2O3

Lattice-mediated response identified as dominant in certain materials

Provides a computational tool for magnetoelectric material analysis

Abstract

We present a first-principles scheme for the computation of the magnetoelectric response of magnetic insulators. The method focuses on the lattice-mediated part of the magnetic response to an electric field, which we argue can be expected to be the dominant contribution in materials displaying a strong magnetoelectric coupling. We apply our method to Cr2O3, a relatively simple and experimentally well studied magnetoelectric compound.