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Updated: May 15, 2026
07:03
Measuring Magnetically-Tuned Ferroelectric Polarization in Liquid Crystals
Published on: August 15, 2018
Structural, electronic, and ferroelectric properties of compressed CdPbO3 polymorphs.
Yuanhui Xu1, Xianfeng Hao, Cesare Franchini
1Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004, China.
Inorganic Chemistry
|January 11, 2013
Summary
We investigated cadmium lead oxide (CdPbO(3)) polymorphs using first-principles calculations. Our study predicts ferroelectric behavior in the LiNbO(3)-type structure, driven by covalent interactions.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Computational Chemistry
Background:
- CdPbO(3) exists in perovskite-type (Pnma) and LiNbO(3)-type (R3c) polymorphs.
- Understanding their properties is crucial for novel material applications.
Purpose of the Study:
- To investigate the structural, electronic, and ferroelectric properties of CdPbO(3) polymorphs.
- To elucidate the mechanism behind the pressure-induced phase transition.
- To predict ferroelectric behavior in the LiNbO(3)-type structure.
Main Methods:
- First-principles calculations based on density functional theory (DFT).
- Utilized hybrid functional for accurate electronic structure.
- Analyzed Born effective charges, potential-energy surfaces, and charge density.
Main Results:
- Structural and electronic properties agree well with experimental data.
- Successfully described the pressure-induced Pnma → R3c phase transition.
- Predicted proper ferroelectric behavior in LiNbO(3)-type CdPbO(3) with 52.3 μC/cm(2) polarization.
Conclusions:
- LiNbO(3)-type CdPbO(3) exhibits significant ferroelectric properties.
- Covalent interactions are identified as the driving mechanism for ferroelectricity.
- The study provides a theoretical basis for experimental realization.
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