Structural, electronic, and ferroelectric properties of compressed CdPbO3 polymorphs
Related Experiment Video
Updated: May 15, 2026

Measuring Magnetically-Tuned Ferroelectric Polarization in Liquid Crystals
Published on: August 15, 2018
Yuanhui Xu1, Xianfeng Hao, Cesare Franchini
1Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004, China.
Abstract:
By means of first-principles calculations based on density functional theory (DFT) and hybrid functional, we studied the structural, electronic, and ferroelectric properties of the two recently synthesized high-pressure perovskite-type (orthorhombic, space group Pnma) and LiNbO(3)-type (rhombohedral, space group R3c) polymorphs of CdPbO(3). Besides providing structural and electronic results in good agreement with available experiments, our results are able to correctly describe the pressure-induced Pnma → R3c structural phase transition and most importantly predict the realization of proper ferroelectric behavior in LiNbO(3)-type CdPbO(3) with an electric polarization of 52.3 μC/cm(2). The proper covalent interaction mechanism driving the ferroelectric transition is discussed and explained in terms of the analysis of Born effective charges, potential-energy surfaces, charge density isosurfaces, and electric localization function.
More Related Videos
Related Concept Videos
Hybridization of Atomic Orbitals I
Metallic Solids
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...
Ionic Crystal Structures
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Valence Bond Theory
Colors and Magnetism
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human eye.
VSEPR Theory and the Basic Shapes

