Atomic-level study of BiFeO3 under epitaxial strain

Article

关键词: MOLECULAR-DYNAMICS SIMULATIONS;    PHASE-TRANSITIONS;    THIN-FILMS;    BEHAVIOR;   

DOI  :  10.1103/PhysRevB.94.054101

来源: SCIE

【 摘 要 】

Structural and thermal properties of BiFeO3 under compressive epitaxial strain are investigated using a shell model fitted to first-principles calculations. We show that a model developed for the bulk describes properly the behavior of the compound as function of the strain, including the appearance of tetragonallike phase with a large c/a ratio. The obtained temperature-strain phase diagram reproduces several features observed experimentally in thin films. Molecular dynamic simulations show that morphotropic phase boundary separating the R-like and T-like regions is temperature independent but with different phases along the transition region. The microscopic analysis of the temperature-strain phase diagram emphasizes the relevance of the interplay between polarization, oxygen octahedron rotations, and strain.

【 授权许可】

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