Pressure-Induced Phase Transformations of Quasi-2D Sr3Hf2O7
M. C. B. Barbosa,
E. Lora da Silva,
P. Neenu Lekshmi
et al.
Abstract:We present an abinitio study of the quasi-2D layered
perovskite
Sr3Hf2O7 compound, performed within
the framework of the density functional theory and lattice dynamics
analysis. At high temperatures, this compound takes a I4/mmm centrosymmetric structure (S.G. n. 139); as the temperature is lowered,
the symmetry is broken into other intermediate polymorphs before reaching
the ground-state structure, which is the Cmc21 ferroelectric phase (S.G. n. 36). One of these intermediate
polymorphs is the Ccce structural… Show more
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