Structural, Electronic, and Ferroelectric Properties of Compressed CdPbO3 Polymorphs
- Author(s)
- Yuanhui Xu, Xianfeng Hao, Cesare Franchini, Faming Gao
- Abstract
On the basis of density functional theory (DFT) and hybrid functional, we report a first-principles study for the structural, electronic, and ferroelectric properties of the two recently synthesized high-pressure polymorphs of CdPbO3 with perovskite-type (Pnma) and LiNbO3-type (R3c) structures. Besides providing the structural transformation and electronic results, we predict the realization of proper ferroelectric behavior in LiNbO3-type CdPbO3. On the basis of the Berry phase theory, the spontaneous electronic polarization is calculated as 52.3 μC/cm2 along the [111] direction. The origin of the ferroelectric behavior is discussed and explained in terms of the analysis of Born effective charges, potential-energy surfaces, charge density isosurfaces, and electric localization function.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Yanshan University
- Journal
- Inorganic Chemistry
- Volume
- 52
- Pages
- 1032-1039
- No. of pages
- 8
- ISSN
- 0020-1669
- DOI
- https://doi.org/10.1021/ic302298s
- Publication date
- 01-2013
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Keywords
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/1305e3b2-74a8-492a-82ca-f2c29e096398