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

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• 作者：Ming An ; Hui-Min Zhang ; Ya-Kui Weng ; Yang Zhang ; Shuai Dong
• 关键词：titanate ; ferrimagnetic ; ferroelectricity
• 刊名：Frontiers of Physics
• 出版年：2016
• 出版时间：April 2016
• 年：2016
• 卷：11
• 期：2
• 全文大小：369 KB
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• 作者单位：Ming An (1)
  Hui-Min Zhang (1)
  Ya-Kui Weng (1)
  Yang Zhang (1)
  Shuai Dong (1)
  
  1. Department of Physics, Southeast University, Nanjing, 211189, China
  
• 刊物类别：Physics and Astronomy
• 刊物主题：Physics
  Chinese Library of Science
  
• 出版者：Higher Education Press, co-published with Springer-Verlag GmbH
• ISSN：2095-0470

文摘

Titanates with the perovskite structure, including ferroelectrics (e.g., BaTiO₃) and ferromagnetic ones (e.g., YTiO₃), are important functional materials. Recent theoretical studies predicted multiferroic 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 structural, magnetic, and electronic properties of Y half-substituted LaTiO₃. Our results reveal that the magnetism of Y_0.5La_0.5TiO₃ sensitively depends on its structural details because of the inherent phase competition. The lowest energy state is the ferromagnetic state, resulting in 0.25 μ _B /Ti. Furthermore, some configurations of Y_0.5La_0.5TiO₃ 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 Y_0.5La_0.5TiO₃ material with random A-site ions may exhibit interesting relaxor behaviors.