Systematic search of the rotation-compatible polar phases in perovskite oxides: A first-principles study |
| |
Institution: | Department of Physics and Origin of Matter and Evolution of Galaxies (OMEG) Institute, Soongsil University, Seoul, 06978, South Korea |
| |
Abstract: | In many perovskite oxides, ferroelectricity is intimately related to octahedral rotation patterns, which can suppress or enhance polar distortions. Using first-principles density functional theory, we investigate the relation between octahedral rotation patterns and polar instability. Based on the rotation patterns commonly observed in perovskite oxides, we present a workflow that allows to systematically and efficiently search for the unstable polar phonon modes and identify metastable polar structures. We apply the workflow to investigate rotation-pattern-dependent polar phases of CaSnO3 and find metastable polar structures by changing rotation patterns. Further investigation of the polar R3c structures shows sizable polarization comparable to the conventional ferroelectrics. We discuss substrate materials having the potential to stabilize the polar structure. Our work provides an efficient way to identify new polar phases by changing the octahedral rotation patterns, which will be useful to design new functional materials in the thin-film/substrate configuration utilizing interfacial coupling. |
| |
Keywords: | Ferroelectricity Transition metal oxides First-principles calculations Density functional theory Dielectric properties Perovskite oxides |
本文献已被 ScienceDirect 等数据库收录! |
|