Computational studies on magnetism and ferroelectricity

TL;DR

This review discusses recent computational approaches to studying magnetism and ferroelectricity, highlighting new methods like a first-principles calculation of the magnetoelectric tensor and the use of PASP software.

Contribution

It introduces a novel computational method for magnetoelectric coupling and showcases the application of PASP software in magnetism and ferroelectricity research.

Findings

New method for computing magnetoelectric tensor without external fields

Development and application of PASP software for material analysis

Summary and future perspectives on computational studies in the field

Abstract

Magnetics, ferroelectrics and multiferroics have attracted great attentions because they are not only extremely important for investigating fundamental physics, but also have important applications in information technology. Here, recent computational studies on magnetism and ferroelectricity are reviewed. We first give a brief introduction to magnets, ferroelectrics, and multiferroics. Then, theoretical models and corresponding computational methods for investigating these materials are presented. In particular, a new method for computing the linear magnetoelectric coupling tensor without applying an external field in the first principle calculations is proposed for the first time. The functionalities of our homemade Property Analysis and Simulation Package for materials (PASP) and its applications in the field of magnetism and ferroelectricity are discussed. Finally, we summarize this review and give a perspective on possible directions of future computational studies on magnetism and ferroelectricity.