Pressure-Induced Phase Transformations of Quasi-2D Sr₃Hf₂O₇.

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 phase (S.G. n. 68). Additionally, we have probed the C2/c system (S.G n. 15), which was obtained by following the atomic displacements corresponding to the eigenvectors of the imaginary frequency mode localized a

SUBMITTER: Barbosa MCB 

PROVIDER: S-EPMC10497066 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature