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• W3100862405 abstract "Titanates with the perovskite structure, including ferroelectrics (e.g., BaTiO$_3$) and ferromagnetic ones (e.g., YTiO$_3$), are important functional materials. Recent theoretical studies predicted multiferroic states in strained EuTiO$_3$ 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$_{0.5}$La$_{0.5}$TiO$_3$ sensitively depends on its structural details because of the inherent phase competition. The lowest energy state is the ferromagnetic state, resulting in 0.25 $mu_{rm B}$/Ti. Furthermore, some configurations of Y$_{0.5}$La$_{0.5}$TiO$_3$ 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$_{0.5}$La$_{0.5}$TiO3 material with random A-site ions may exhibit interesting relaxor behaviors." @default.
• W3100862405 created "2020-11-23" @default.
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• W3100862405 date "2015-12-29" @default.
• W3100862405 modified "2023-10-12" @default.
• W3100862405 title "Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on Y0.5La0.5TiO3" @default.
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• W3100862405 doi "https://doi.org/10.1007/s11467-015-0535-4" @default.
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