Centrosymmetric to non-centrosymmetric transition in the CaMnTiO double perovskite system studied through structural analysis and dielectric properties.

We have used high-pressure synthesis to synthesize samples of CaMnTiO double perovskite, where varies between 0.2 and 1. The synthesized materials were structurally characterized with powder X-ray diffraction (XRD).

Investigation on the predictive power of tolerance factor for A-site double perovskite oxides.

We have used a recently introduced new tolerance factor to create a stability map of all possible A-site double perovskite titanates AA'TiO and niobates AA'NbO. The predictive power of is relatively good based on comparisons with available experimental data for A-site double perovskites. We carried out quantum chemical calculations on two hypothetical double perovskite compositions CsScTiO and YRbTiO, where predicts high probability for their existence.

Structural principles of cation ordering and octahedral tilting in A-site ordered double perovskites: ferroelectric CaMnTiO as a model system.

We have used quantum chemical methods to study the structural principles and energetics of A-site ordered AA'BO double perovskites. 33 combinations of A-site ordering and Glazer tilting have been systematically studied for the ferroelectric CaMnTiO model system. The used approach was able to predict the correct combination of A-site ordering and tilting of octahedra in comparison to the experimentally known CaMnTiO.