Effect of (001) and (111) Epitaxial Strain on \emph{Pnma} Perovskite Oxides

Abstract

With recent advances in strain engineering and its widespread applications, it is becoming increasingly important to understand the effect of biaxial strain on the most common structural phase of perovskites -- the orthorhombic $Pnma$ structure. In this work, by using a combination of group theory and first principles density functional theory, we study the effect of biaxial strain on (001) and (111)-oriented CaTiO$_3$, SrSnO$_3$ and SrZrO$_3$ films. We observe manifestly different behaviors depending on the strain orientation, with common trends emerging between different materials. In addition to many different structural phases observed in individual compounds before, we identify a transition between two different phases with the same space group name ($P2_1/c$) but different symmetries in (111)-strained materials. We also find that allowing the relaxation of the out-of-plane monoclinic angles, often ignored in first principles studies, lead to significant stabilization of certain phases and is essential to correctly determine the structural ground state.