Nanomaterials (Basel) 2021 Mar 31;11(4). Epub 2021 Mar 31.
IFIMUP, Institute of Physics for Advanced Materials, Nanotechnology and Photonics, Department of Physics and Astronomy, Faculty of Sciences, University of Porto, Rua do Campo Alegre 687, 4169-007 Porto, Portugal.
We present an study performed in the framework of density functional theory, group-subgroup symmetry analysis and lattice dynamics, to probe the octahedral distortions, which occur during the structural phase transitions of the quasi-2D layered perovskite SrHfO compound. Such a system is characterized by a high-temperature centrosymmetric structure and a ground-state ferroelectric phase. We have probed potential candidate polymorphs that may form the → transition pathways, namely , , and . Read More