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Crystal and electronic structures of ~380 nm BiFeO 3  film grown on LaAlO 3  substrate are comprehensively studied using advanced transmission electron microscopy (TEM) technique combined with first-principles theory. Cross-sectional TEM images reveal the BiFeO 3  film consists of two zones with different crystal structures. While zone II turns out to have rhombohedral BiFeO 3 , the crystal structure of zone I matches none of BiFeO 3  phases reported experimentally or predicted theoretically. Detailed electron diffraction analysis combined with first-principles calculation allows us to determine that zone I displays an orthorhombic-like monoclinic structure with space group of  Cm  (=8). The growth mechanism and electronic structure in zone I are further discussed in comparison with those of zone II. This study is the first to provide an experimentally validated complete crystallographic detail of a highly strained BiFeO 3  that includes the lattice parameter as well as the basis atom locations in the unit cell.

Elucidation of crystal and electronic structures within highly strained BiFeO3 by transmission electron microscopy and first-principles simulation