Tuning octahedral tilts and the polar nature of A-site deficient perovskites.

Authors :: Beqiri D
Cascos V
Roberts-Watts J
Clark ER
Bousquet E
Bristowe NC
McCabe EE
Source :: Chemical communications (Cambridge, England) [Chem Commun (Camb)] 2019 Feb 26; Vol. 55 (18), pp. 2609-2612.
Publication Year :: 2019
Abstract: Herein we highlight the ability to tune the structural chemistry of A-site deficient perovskite materials Ln1/3NbO3. Computational studies explore the balance between proper and hybrid-improper mechanisms for polar behaviour in these systems.