Ab initio phase diagram of BaTiO3 under epitaxial strain revisited

We revisit the phase diagram of BaTiO3 under biaxial strain using a first principles-based effective Hamiltonian approach. We show that, in addition to the tetragonal (c), quasi-rhombohedral (r), and quasi-orthorhombic (aa) ferroelectric phases that have been discussed previously, there are temperature and strain regions, in particular, under tensile strain, where the system decomposes into multi-domain structures. In such cases, the strained system, at least on a local level, recovers the same phase sequence as the unclamped bulk material. Furthermore, we extend these results from the case of “uniform” biaxial strain to the situation where the two in-plane lattice constants are strained differently and show that similar considerations apply in this case.