A new look at the temperature-dependent properties of the antiferroelectric model PbZrO3: an effective Hamiltonian study
Kinnary Patel,
Bin Xu,
Sergey Prosandeev
et al.
Abstract:A novel atomistic effective Hamiltonian scheme, incorporating an original and simple bilinear energetic coupling, is developed and used to investigate the temperature dependent physical properties of the prototype antiferroelectric PbZrO 3 (PZO) system. This scheme reproduces very well the known experimental hallmarks of the complex Pbam orthorhombic phase at low temperatures and the cubic paraelectric state of Pm 3m symmetry at high temperatures. Unexpectedly, it further predicts a novel intermediate state al… Show more
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