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最近几年,实验上已经获得了稳定的本征二维铁磁、铁电材料。二维铁性材料由于其新奇的物理性质和在纳米器件中潜在的应用价值而广受关注。随着第一性原理计算方法的发展,从理论角度预测和设计新材料加速了对二维铁性材料的研究。文章重点介绍了课题组在二维极性材料的理论设计方面的若干工作,其中包括:1)在单层过渡金属卤化物中引入点缺陷破坏体系空间反演对称性,可以有效提高磁转变温度,实现磁电共存;2)设计了一种强磁电耦合且转变温度可达室温的二维第二类多铁材料;3)预测了由铁电模式和反铁电模式竞争导致的二维非共线本征亚铁电,研究了其新奇的Z2×Z2铁电畴壁和负压电性质。这些工作对之后的二维极性材料的理论设计和实验探索具有一定的参考价值。
Abstract：In recent years, the stable two-dimensional materials with intrinsic ferromagnetism and ferroelectricity have been produced experimentally. The two-dimensional ferroic materials have obtained extensive concerns due to the intriguing physical properties and potential applications in the nanodevices. With the development of first-principle calculation methods, the theoretical prediction and the new materials design have promoted the research of two-dimensional ferroic materials. This study focuses on the achievements on the theoretical design of two-dimensional polar materials. The first is that the point defects in single-layer transition metal halides can break the spatial inversion symmetry, which can create polarizations and effectively improve the ferromagnetism. Second, a two-dimensional type-II room temperature multiferroic material with strong magnetoelectric coupling is designed. Finally, a family of two-dimensional polar materials with noncollinear proper ferrielectricity caused by the competing ferroelectric and antiferroelectric soft modes is predicted, which enjoys unique physical properties, such as Z2× Z2 topological domains and negative piezoelectricity. These findings can shed lights on further theoretical design and experimental exploration of two-dimensional polar materials.
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基本信息:
DOI：10.12194/j.ntu.20200119001
中图分类号:TB34;O469
引用信息:
[1]丁宁,董帅.二维极性材料的理论设计[J],2020(02):1-17.DOI:10.12194/j.ntu.20200119001.
基金信息:
国家自然科学基金项目(11834002,11674055)