Out-of-centre distortions around an octahedrally coordinated Ti4+ in BaTiO3
Langue
en
Article de revue
Ce document a été publié dans
Polyhedron. 2015, vol. 88, p. 6-10
Elsevier
Résumé en anglais
The prototypical ferroelectric system BaTiO3 is an oxide with a perovskite-type structure that exhibits a textbook example of multiple phase transitions associated with an out-of-centre distortion of the octahedral Ti4+ ...Lire la suite >
The prototypical ferroelectric system BaTiO3 is an oxide with a perovskite-type structure that exhibits a textbook example of multiple phase transitions associated with an out-of-centre distortion of the octahedral Ti4+ cations. This research combines the double-well potentials model and the bond valence model, to provide an explanation for the cubic–tetragonal–orthorhombic–rhombohedric phase transition sequence. It is shown that to consider the atomic displacements can only occur in the strict respect of their valence, which is calculated with the bond valence model, is sufficient to lead to the clear prediction of the whole transition sequence.< Réduire
Mots clés en anglais
Bond valence
Thermodynamics
BaTiO3
Perovskite
Phase transitions
Origine
Importé de halUnités de recherche