Influence of rotational instability on the polarization structure of SrTiO3

Abstract

The k-space polarization structure and its strain response in SrTiO3 with rotational instability are studied using a combination of first-principles density functional calculations, modern theory of polarization, and analytic Wannier-function formulation. (1) As one outcome of this study, we rigorously prove-both numerically and analytically-that folding effect exists in polarization structure. (2) After eliminating the folding effect, we find that the polarization structure for SrTiO3 with rotational instability is still considerably different from that for non-rotational SrTiO3, revealing that polarization structure is sensitive to structure distortion of oxygen-octahedra rotation and promises to be an effective tool for studying material properties. (3) Furthermore, from polarization structure we determine the microscopic Wannier-function interactions in SrTiO3. These interactions are found to vary significantly with and without oxygen-octahedra rotation.