First-principles studies of multiferroic and magnetoelectric materials

Abstract

Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demon-strates the fast growing interest in this field. In these studies, the first-principles calculation has played a pioneer role in the experiment explanation, mechanism discovery and prediction of novel multiferroics or magnetoelectric materials. In this review, we discuss, by no means comprehensively, the extensive applications and successful achievements of first-principles approach in the study of multiferroicity, magnetoelectric effect and tunnel junc-tions. In particular, we introduce some our recently developed methods, e.g., the orbital selective external potential (OSEP) method, which prove to be powerful tools in the finding of mechanisms responsible for the intriguing phe-nomena occurred in multiferroics or magnetoelectric materials. We also summarize first-principles studies on three types of electric control of magnetism, which is the common goal of both spintronics and multiferroics. Our review offers in depth understanding on the origin of ferroelectricity in transition metal oxides, and the coexistence of fer-roelectricity and ordered magnetism, and might be helpful to explore novel multiferroic or magnetoelectric materi-als in the future.

44 pages, 30 figures. Review paper

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• Design of a multifunctional polar metal via first-principles high-throughput structure screening
• Lattice dynamics and ferroelectric properties of the nitride perovskite ${\mathrm{LaWN}}_3$
• Dynamical correlations in the electronic structure of BiFeO${}_3$, as revealed by dynamical mean field theory
• Coupled magnetic and structural phase transitions in the antiferromagnetic polar metal Pb2CoOsO6 under pressure
• First-principles design of ferromagnetic monolayer MnO${}_2$ at the complex interface
• The atlas of ferroicity in two dimensional MGeX3 family: room-temperature ferromagnetic half metals and unexpected ferroelectricity and ferroelasticity
• Iterative learning scheme for crystal structure prediction with anharmonic lattice dynamics