A-site occupancy in the lead-free (Bi1/2Na1/2TiO3)0.94-(BaTiO3)0.06 piezoceramic: Combining first-principles study and TEM

Jens Kling, Silke Hayn, Ljubomira A. Schmitt, Melanie Groeting, Hans-Joachim Kleebe, Karsten Albe

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The crystal structure of the lead-free piezoelectric ceramic (Bi1/2Na1/2TiO3)0.94–(BaTiO3)0.06 was investigated by first-principles calculations and high-resolution transmission electron microscopy (HRTEM) imaging. Structures with different A-site occupation were relaxed by total energy calculations within density functional theory and then used for simulating the corresponding HRTEM images. Simulated and experimental HRTEM images were compared and the closest match selected for structure interpretation. By combining these techniques, we have identified the Bi(Ba)/Na distribution on the A-site to be homogeneous. We exclude the possibility that regions visible in HRTEM images within one grain can be attributed to different ordering but to a slight tilting of the structure with respect to the electron beam.
Original languageEnglish
Article number114113
JournalJournal of Applied Physics
Issue number11
Number of pages5
Publication statusPublished - 2010
Externally publishedYes

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