Structural phases of strained LaAlO3 driven by octahedral tilt instabilities

Abstract

We investigate the effect of epitaxial strain on [001]-oriented LaAlO3 using first-principles density functional calculations. We find a series of structural phase transitions between states characterized by distinct patterns of tilting of the AlO6 octahedra. By tuning the biaxial strain from compressive to tensile, we induce an evolution in the crystal structure in which the tilt axis changes from out-of-plane to in-plane, corresponding to space groups I4/mcm and Imma. We also study the effect of uniaxial relaxation of the usual biaxial epitaxial constraint and explore this as a mechanism for selectively stabilizing different patterns of octahedral tilts.