First-principles study of structural instability and polarization in BaTiO3/SrTiO3 superlattice
应力作用下铁电超晶格BaTiO3/SrTiO3的结构和极化的第一性原理研究

We investigated structural instability and polarization of BaTiO3/SrTiO3 superlattice under stress by using first-principles calculation. Our results show that stress induces lattice distortion and charge transfer between Ti atom and O atom. With stress increasing,atomic displacement in BaTiO3/SrTiO3 superlattice grows gradually, resulting in the enhancement of polarization. Furthermore, polarization of superlattice BaTiO3/SrTiO3 can be controlled by changing the stress.