Structural phase transition and spin reorientation of LaFeO3 films under epitaxial strain

Abstract

Structural phase transition and spin reorientation of orthoferrites LaFeO₃ epitaxially grown along the pseudocubic (001) direction are investigated based on first-principles calculation. In the process of the LaFeO₃ film growth, two phases Pmc2₁(3) and P4mm with the larger ferroelectric are obtained. And spin reorientation transition happened which induced by strain from Γ₄ to Γ₂ about misfit strain 2.28% in c-ePbnm phase. The critical strain for observation of the Γ₄–Γ₂ transition in LaFeO₃ is very small, which will be a great surprise for experimental worker.