Influence of strain on an epitaxial ferroelectric (Ba0.50Sr0.50)TiO3 nanodot under different electrical boundary conditions

A first-principles-derived effective Hamiltonian approach is used to reveal the temperature-versus-misfit strain phase diagram of an epitaxial (Ba0.50Sr0.50)TiO3 dot under different electrical boundary conditions. The results indicate that the electrical polarization and toroidal moment are highly sensitive to the applied strain and/or electrical boundary conditions, resulting in a wide variety of phases that are not found in a free-standing BST dot and in bulk. The calculations indicate that within a narrow range of surface charge screening an intermediate phase in which the polarization and toroidal moment coexist. The dependences of the electrical polarization, toroidal moment and dielectric permittivity on the misfit strain and electrical boundary conditions at room temperature are also investigated and compared with the available theoretical predictions and experimental measurements.