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 Y0.5La0.5TiO3 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 Y0.5La0.5TiO3 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.
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