Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: a first-principles study on Y${}_{0.5}$La${}_{0.5}$TiO${}_3$

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 ${\mu }_{\mathrm{B}}$/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.

arXiv comment13 pages, 4 figures, 2 tables

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Cited by in corpus (1)

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