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 y...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 demonstrates 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 junctions. In particular, we introduce some our recently developed methods, e.g., the orbital selective external potential method, which prove to be powerful tools in the finding of mechanisms responsible for the intriguing phenomena 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 ferroelectricity and ordered magnetism, and might be helpful to explore novel multiferroic or magnetoelectric materials in the future.展开更多
基金supported by the National Basic Research Program of China (2014CB921104, 2013CB922301)the National Natural Science Foundation of China (61125403)+2 种基金Program of Shanghai Subject Chief ScientistFundamental Research Funds for the central universities (ECNU)Hang-Chen Ding acknowledges the support from ECNU-PY2012001
文摘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 demonstrates 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 junctions. In particular, we introduce some our recently developed methods, e.g., the orbital selective external potential method, which prove to be powerful tools in the finding of mechanisms responsible for the intriguing phenomena 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 ferroelectricity and ordered magnetism, and might be helpful to explore novel multiferroic or magnetoelectric materials in the future.
