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A novel atomistic effective Hamiltonian scheme, incorporating an original andsimple bilinear energetic coupling, is developed and used to investigate thetemperature dependent physical properties of the prototype antiferroelectricPbZrO3 (PZO) system. This scheme reproduces very well the known experimentalhallmarks of the complex Pbam orthorhombic phase at low temperatures and thecubic paraelectric state of Pm 3m symmetry at high temperatures. Unexpectedly,it further predicts a novel intermediate state also of Pbam symmetry, but inwhich anti-phase oxygen octahedral tiltings have vanished with respect to thePbam ground state. Interestingly, such new state exhibits a large dielectricresponse and thermal expansion that remarkably agree with previous experimentalobservations and the x-ray experiments we performed. We also conducted directfirst-principles calculations at 0K which further support such low energyphase. Within this fresh framework, a re-examination of the properties of PZOis thus called for.

A new look at the temperature-dependent properties of the antiferroelectric model PbZrO3: an effective Hamiltonian study