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