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Strategy to Induce Multiferroic Property in (RTiO3 )n /(RVO3 )n Superlattices: A First-Principles Study
Fen Yao1,2, Junling Meng1, Lifang Zhang1,3
1State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, P. R. China.
Abstract:
By first-principles calculations, lanthanide contraction is applied on a 1/1 (with symmetric center) and a 2/2 (with non-centrosymmetric polar structure) RTiO3 /RVO3 superlattices to realize quasi-continuous structural distortion modulation. The strong correlations of microscopic structural distortion, magnetic coupling and charge disproportionation accompanying metal-insulator transition (MIT) are clarified. It is found that the effect of lanthanide contraction on the 1/1 and 2/2 RTiO3 /RVO3 superlattices can induce ferromagnetic to antiferromagnetic transition within ab VO2 plane and the MIT occurs within these superlattices. And the MIT phenomenon is attributed to the charge disproportionation on V sites caused by the magnetic coupling transition. More structural distortion in the 2/2 RTiO3 /RVO3 superlattice is necessary than that of the 1/1 RTiO3 /RVO3 superlattice to induce the similar magnetic and MIT transition originating from the smaller interface/volume ratio. Based on these results, combining lanthanide contraction and epitaxial strain effects, multiferroic property is realized on 2/2 YTiO3 /YVO3 superlattice. Among all the structural parameters, aspect ratio c/a and Ti-O-V bond angles along the [001] direction are found to play the vital roles in the relevant transition process. Therefore, our calculations provide a microscopic guidance to design and synthesize new multiferroic materials.
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