研究目的
Investigating the crystal structure and ferroelectric polarization of (Bi1/2Na1/2)TiO3–12%BaTiO3 to understand its structural origin of superior properties.
研究成果
The P4mm structure of BNT–12%BT exhibits a large spontaneous polarization of 54 μC/cm2, originating from parallel polar configurations of A- and B-site atoms, contrasting with the ferrielectric P4bm phase.
研究不足
The study focuses on the P4mm phase near the MPB, and the detailed crystal structure variations at other compositions may require further investigation.
1：Experimental Design and Method Selection:
High-resolution neutron powder diffraction Rietveld analysis and density-functional theory calculations were employed to investigate the crystal structure and ferroelectric polarization.
2：Sample Selection and Data Sources:
Powders of BNT–12%BT were prepared by a solid-state reaction from raw materials.
3：List of Experimental Equipment and Materials:
Bi2O3, TiO2, Na2CO3, BaCO3, high-resolution neutron powder diffractometer.
4：Experimental Procedures and Operational Workflow:
Powders were mixed by ball milling, calcined, and then analyzed using neutron powder diffraction.
5：Data Analysis Methods:
Rietveld refinement of the NPD data and DFT calculations for evaluating Born effective charges.
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