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

Ming An; Huimin Zhang; Yakui Weng; Yang Zhang; Shuai Dong

doi:10.1007/s11467-015-0535-4

paper

Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: a first-principles study on Y $_{0.5}$ La $_{0.5}$ TiO $_{3}$

arXiv:1512.03616 · doi:10.1007/s11467-015-0535-4

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 $I^¼_{B}$ /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.

13 pages, 4 figures, 2 tables

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

Abstract

Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: a first-principles study on Y $_{0.5}$ La $_{0.5}$ TiO $_{3}$