Structural and magnetic properties of epitaxially strained (001)- and (111)-oriented from first-principles
Phys. Rev. B 113, 224109 – Published 22 June, 2026
DOI: https://doi.org/10.1103/rpfm-w8yl
Abstract
The application of epitaxial strain to perovskite thin films has emerged as a powerful tool for tuning their properties, with differences observed between (001)- and (111)-oriented films. Although these effects have been extensively studied in perovskites, the influence of strain on double perovskites remains comparatively underexplored. We present first-principles calculations that investigate the impact of strain on (001)- and (111)-oriented films of the -site ordered double perovskite . For both film orientations, we identify a strain-induced transition in the ground state at a small tensile strain, corresponding to a change between phases with distinct octahedral rotation patterns. By analyzing the evolution of bond angles and bond lengths as a function of strain, we correlate these structural changes with the resulting ground-state transitions. Our results demonstrate that epitaxial strain provides an effective route for controlling the ground-state phase of -site ordered double perovskites.