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

doi:10.1007/s11467-015-0535-4

Front. Phys.

2016, Vol. 11

Issue (2) : 117501 https://doi.org/10.1007/s11467-015-0535-4

RESEARCH ARTICLE

Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on Y_0.5La_0.5TiO₃

Ming An,Hui-Min Zhang,Ya-Kui Weng,Yang Zhang,Shuai Dong(

)

Department of Physics, Southeast University, Nanjing 211189, China

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Abstract

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 μB/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.

Keywords titanate ferrimagnetic ferroelectricity

Corresponding Author(s): Shuai Dong

Online First Date: 11 December 2015 Issue Date: 29 April 2016

Cite this article:

Ming An,Hui-Min Zhang,Ya-Kui Weng, et al. Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on Y_0.5La_0.5TiO₃[J]. Front. Phys. , 2016, 11(2): 117501.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-015-0535-4
https://academic.hep.com.cn/fop/EN/Y2016/V11/I2/117501

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