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

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 ex...

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Published inFrontiers of physics Vol. 11; no. 2; pp. 83 - 88
Main Authors An, Ming, Zhang, Hui-Min, Weng, Ya-Kui, Zhang, Yang, Dong, Shuai
Format Journal Article
LanguageEnglish
Published Beijing Higher Education Press 01.04.2016
Springer Nature B.V
Subjects
Astronomy
Astrophysics and Cosmology
Atomic
Barium titanates
Condensed Matter Physics
Ferrimagnetism
Ferroelectric materials
Ferroelectricity
Ferromagnetic materials
First principles
Functional materials
Magnetic properties
Magnetism
Molecular
Multiferroic materials
Optical and Plasma Physics
Particle and Nuclear Physics
Perovskite structure
Perovskites
Physics
Physics and Astronomy
Rare earth elements
Research Article
Substitutes
Superlattices
亚铁磁性
功能材料
稀土
第一原理计算
钙钛矿结构
钛酸盐
铁电性
铁电材料
titanate
ferrimagnetic
ferroelectricity
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Summary: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.
Bibliography: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.
titanate, ferrimagnetic, ferroelectricity
11-5994/O4
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
ISSN:2095-0462
2095-0470
DOI:10.1007/s11467-015-0535-4