Strain effect on the ground-state structure of Sr2SnO4 Ruddlesden-Popper oxides

Abstract

Ruddlesden-Popper (RP) oxides (${A}_{n+1}{B}_{n}{\mathrm{O}}_{3n+1}$) comprised of perovskite ${(AB{\mathrm{O}}_{3})}_{n}$ slabs can host a wider variety of structural distortions than their perovskite counterparts. This makes an accurate structural determination of RP oxides more challenging. In this study, we investigate the structural phase diagram of $n=1$ RP ${\mathrm{Sr}}_{2}{\mathrm{SnO}}_{4}$, one of alkaline earth stannates that are promising for opto-electronic applications by using group theory based symmetry analysis and first-principles calculations. We explore the symmetry breaking effects of different dynamical instabilities, predict the energies of phases they lead to, and take into account different (biaxial strain and hydrostatic pressure) boundary conditions. We also address the effect of structural changes on the electronic structure and find that compressive biaxial strain drives ${\mathrm{Sr}}_{2}{\mathrm{SnO}}_{4}$ into a regime with wider band gap and lower electron effective mass.