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Structural, Electronic, and Ferroelectric Properties of Compressed CdPbO3 Polymorphs

Autor(en)
Yuanhui Xu, Xianfeng Hao, Cesare Franchini, Faming Gao
Abstrakt

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(en)
Computergestützte Materialphysik
Externe Organisation(en)
Yanshan University
Journal
Inorganic Chemistry
Band
52
Seiten
1032-1039
Anzahl der Seiten
8
ISSN
0020-1669
DOI
https://doi.org/10.1021/ic302298s
Publikationsdatum
01-2013
Peer-reviewed
Ja
ÖFOS 2012
103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik
Schlagwörter
Link zum Portal
https://ucrisportal.univie.ac.at/de/publications/1305e3b2-74a8-492a-82ca-f2c29e096398