Spectroscopic and computational analysis reveals that trans-configured hydroxyl ions stabilize the tetragonal phase in barium titanate nanocrystals, explaining defect-driven crystal geometry.
nanocrystals more stable than the tetragonal one. To understand where and how the introduced OH anions are located and behave in the nanocrystals, we applied ab initio analysis to several possible microscopic geometries of OH locations, confirming the relative stability of the tetragonal distortion over the pseudocubic one because of the preference of trans-type configurations of OH anions. We also performed Fourier transform infrared and X-ray diffraction analysis, all being consistent with the microscopic picture established by the ab initio geometrical optimizations.
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Hongo et al. (2018) studied this question.
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