Ab initio phase diagram of BaTiO${}_3$ under epitaxial strain revisited

Abstract

We revisit the phase diagram of BaTiO${}_3$ 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.

5 pages, 3 figures

References in corpus (3)

• First-principles accurate total-energy surfaces for polar structural distortions of BaTiO3, PbTiO3, and SrTiO3: consequences to structural transition temperatures
• Ferroelectric Phase Transitions in Ultra-thin Films of BaTiO3
• Electrocaloric effect in BaTiO${}_3$: a first-principles-based study on the effect of misfit strain

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• BaTiO${}_3$ -- SrTiO${}_3$ composites: a microscopic study on paraelectric cubic inclusions
• Metastability effects in strained and stressed SrTiO3 films