Strain-phonon coupling in (111)-oriented perovskite oxides

Abstract

Strain-phonon coupling, in terms of the shift in phonon frequencies under biaxial strain, is studied by density functional theory calculations for 20 perovskite oxides strained in their (111) and (001) planes. While the strain-phonon coupling under (001) strain follows the established, intuitive trends, the response to (111) strain is more complex. Here we show that strain-phonon coupling under (111) strain can be rationalized in terms of the Goldschmidt tolerance factor and the formal cation oxidation states. The established trends for coupling between (111) strain and in-phase and out-of-phase octahedral rotational modes as well as polar modes provide guidelines for rational design of (111)-oriented perovskite thin films.