Novel magneto-electric multiferroics from first-principles

TL;DR

This paper reviews how first-principles density functional theory calculations have evolved from supporting experimental findings to actively predicting and designing new multiferroic materials with magneto-electric properties.

Contribution

It highlights key advances and theoretical developments in first-principles methods that have significantly contributed to the discovery and understanding of multiferroic materials.

Findings

First-principles calculations now predict new multiferroic compounds.

Density functional theory has become essential for designing magneto-electric materials.

Theoretical developments have enabled better understanding of multiferroic behavior.

Abstract

Interest in first-principles calculations within the multiferroic community has been rapidly on the rise over the last decade. Initially considered as a powerful support to explain experimentally observed behaviours, the trend has evolved and, nowadays, density functional theory calculations has become also an essential predicting tool for identifying original rules to achieve multiferroism and design new magneto-electric compounds. This chapter aims to highlight the key advances in the field of multiferroics for which first-principles methods have contributed significantly. The essential theoretical developments that made this search possible are also briefly presented.