Prototypes of paraelectric barium titanate (IMAGE)
Caption
The two prototypes for cubic paraelectric barium titanate identified using the symmetry analysis based on group-subgroup relations in tandem with first-principles calculations detailed in the work of Kotiuga et al. These prototypes, both energetically and dynamically stable, can serve as minimal microscopic models of the paraelectric phase as they provide a faithful microscopic representation with key features: the persistence of local titanium displacements and the appropriate macroscopic point group. The barium, titanium, and oxygen atoms are shown in green, blue, and yellow, respectively. The red arrows indicate the direction of titanium displacements. For clarity, the oxygen displacements are not displayed.
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2022 @NCCRMARVEL
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