Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate： A first-principles study on Y0.5La0.5TiO3  

作　　者：Ming An Hui-Min Zhang Ya-Kui Weng Yang Zhang Shuai Dong 

机构地区：[1]Department of Physics, Southeast University, Nanjing 211189, China

出　　处：《Frontiers of physics》2016年第2期83-88,共6页物理学前沿（英文版）

摘　　要：Titanates with the perovskite structure, including ferroelectrics （e.g., BaTiO3） and ferromagnetic ones （e.g., YTiO3）, are important functional materials. Recent theoretical studies predicted multi- ferroic states in strained EuTiO3 and titanate superlattices, the former of which has already been experimental confirmed. Here, a first-principles calculation is performed to investigate the struc- tural, magnetic, and electronic properties of Y half-substituted LaTiO3. Our results reveal that the magnetism of Yo.sLao.5TiO3 sensitively depends on its structural details because of the inher- ent phase competition. The lowest energy state is the ferromagnetic state, resulting in 0.25 μB/Ti. Furthermore, some configurations of Y0.500La0.5TiO3 exhibit hybrid improper polarizations, which can be significantly affected by magnetism, resulting in the multiferroic properties. Because of the quenching disorder of substitution, the real Y0.5La0.5TiO3 material with random A-site ions may exhibit interesting relaxor behaviors.Titanates with the perovskite structure, including ferroelectrics （e.g., BaTiO3） and ferromagnetic ones （e.g., YTiO3）, are important functional materials. Recent theoretical studies predicted multi- ferroic states in strained EuTiO3 and titanate superlattices, the former of which has already been experimental confirmed. Here, a first-principles calculation is performed to investigate the struc- tural, magnetic, and electronic properties of Y half-substituted LaTiO3. Our results reveal that the magnetism of Yo.sLao.5TiO3 sensitively depends on its structural details because of the inher- ent phase competition. The lowest energy state is the ferromagnetic state, resulting in 0.25 μB/Ti. Furthermore, some configurations of Y0.500La0.5TiO3 exhibit hybrid improper polarizations, which can be significantly affected by magnetism, resulting in the multiferroic properties. Because of the quenching disorder of substitution, the real Y0.5La0.5TiO3 material with random A-site ions may exhibit interesting relaxor behaviors.

关 键 词：TITANATE FERRIMAGNETIC FERROELECTRICITY 

分 类 号：O484.1[理学—固体物理] TM912[理学—物理]