First-principles study of the effect of (111) strain on octahedral rotations and structural phases of LaAlO3

Abstract

The structural and electronic response of LaAlO3 to biaxial strain in the (111) plane is studied by density functional theory (DFT) and compared with strain in the (001) plane and isostatic strain. For (111) strain, in-plane rotations are stabilized by compressive strain and out-of-plane rotations by tensile strain. This is an opposite splitting of the modes compared with (001) strain. Furthermore, for compressive (111) strain, in-plane rotations are degenerate with respect to the rotation axis, giving rise to Goldstone-like modes. We rationalize these changes in octahedral rotations by analyzing the VA/VB polyhedral volume ratios. Finally, we investigate how strain affects the calculated band gap, and find a 28% difference between the strain planes under 4% tension. This effect is attributed to different A-site dodecahedral crystal field splitting for (001) and (111) strains.