First-principle study of ferroelectricity in PbTiO3/SrTiO3 superlattices

We performed the first-principles calculation to investigate the electronic structure and polarization behaviors in PbTiO3/SrTiO3 (PST) superlattices. The DOS (density of state) profiles show that there are strong hybridizations of atom Ti–O and Pb–O which play very important roles on ferroelectricity of the PbTiO3/SrTiO3 superlattices. Comparing to the corresponding paraelectric phase, we find the electrons of the PT (PbTiO3) layers occupy lower energy states and electrons of the ST (SrTiO3) layer occupy higher energy states. It is shown that the polarizations of the superlattices decrease with proportion of SrTiO3 increasing. The constant polarization of local layer indicates that PST superlattices with small modulation lengthen can be approximately considered as a single ferroelectric material. Furthermore, according to electrostatic model, we find that directions of internal electric fields in PT and ST layers are opposite. In PST superlattices, internal electric field in PT layer leads to the loss of polarization of this layer, but the polarization of ST layer is induced by internal electric field of this layer. Compared to the value of the polarization in bulk PbTiO3, polarization of PST is smaller.