Oxygen-vacancy induced magnetic phase transitions in multiferroic thin films

作     者：César Menéndez Dewei Chu Claudio Cazorla 

作者机构：School of Materials Science and EngineeringUNSW SydneySydneyNSW 2052Australia 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2020年第6卷第1期

页      面：1047-1055页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0701[理学-数学] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：Australian Research Council  ARC 

主　　题：magnetic Oxygen transitions 

摘      要：Multiferroics in which giant ferroelectric polarization and magnetism coexist are of tremendous potential for engineering disruptive applications in information storage and energy conversion.Yet the functional properties of multiferroics are thought to be affected detrimentally by the presence of point defects,which may be abundant due to the volatile nature of some constituent atoms and the high temperatures involved in the synthesis of materials.Here,we demonstrate with theoretical methods that oxygen vacancies may enhance the functionality of multiferroics by radically changing their magnetic interactions in thin films.Specifically,oxygen vacancies may restore missing magnetic super-exchange interactions in large axial ratio phases,leading to full antiferromagnetic spin ordering,and induce the stabilization of ferrimagnetic states with considerable net magnetizations.Our theoretical study should help to clarify the origins of long-standing controversies in bismuth ferrite and improve the design of technological applications based on multiferroics.