High-throughput design of magnetic materials

Hongbin Zhang

doi:10.1088/2516-1075/abbb25

Abstract

Materials design based on density functional theory (DFT) calculations is an emergent field of great potential to accelerate the development and employment of novel materials. Magnetic materials play an essential role in green energy applications as they provide efficient ways of harvesting, converting, and utilizing energy. In this review, after a brief introduction to the major functionalities of magnetic materials, we demonstrated how the fundamental properties can be tackled via high-throughput DFT calculations, with a particular focus on the current challenges and feasible solutions. Successful case studies are summarized on several classes of magnetic materials, followed by bird-view perspectives.

Highlights

Advanced materials play an essential role in the functioning and welfare of the society, the magnetic materials as one class of functional materials susceptible to external magnetic, electrical, and mechanical stimuli
For such materials with first-order magneto-structural transitions, hysteresis typically arises as a consequence of nucleation, in caloric materials it occurs primarily due to the domain-wall pinning, which is the net result of long-range elastic strain associated with phase transitions
Despite the magnetism and magnetic materials have been investigated based on quantum mechanics for almost a hundred years marked by the discovery of electron spin in 1928, it is fair to say that they are not under full control of us due to the lack of thorough understanding, as we are facing fundamental developments marked by progresses on AFM spintronics, magnetic topological materials, and 2D magnets, and we are exposed to complex multi-scale problems in magnetization reversal and magneto-structural phase transitions

Summary

September 2021

Keywords: high-throughput, magnetic materials, magnetocaloric materials, magnetic topological materials, permanent magnets, twodimensional magnets Original content from this work may be used under the terms of the Creative Commons Attribution 4.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.

Introduction

Main applications of magnetic materials

Main challenges and possible solutions

Correlated nature of magnetism

Origin of magnetocrystalline anisotropy

Permanent magnets

Case studies

Magnetocaloric materials

Future perspectives

Findings

Summary