Structural, Electronic, and Ferroelectric Properties of Compressed CdPbO3 Polymorphs
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- 作者：Yuanhui Xu ; Xianfeng Hao ; Cesare Franchini ; Faming Gao
- 刊名：Inorganic Chemistry
- 出版年：2013
- 出版时间：January 18, 2013
- 年：2013
- 卷：52
- 期：2
- 页码：1032-1039
- 全文大小：464K
- 年卷期：v.52,no.2(January 18, 2013)
- ISSN：1520-510X
文摘
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 LiNbO3-type (rhombohedral, space group R3c) polymorphs of CdPbO3. Besides providing structural and electronic results in good agreement with available experiments, our results are able to correctly describe the pressure-induced Pnma 鈫?R3c structural phase transition and most importantly predict the realization of proper ferroelectric behavior in LiNbO3-type CdPbO3 with an electric polarization of 52.3 渭C/cm2. 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.