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 -> 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 mu C/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.
Xu YH, Hao XF, Franchini C, Gao FM (2013). Structural, Electronic, and Ferroelectric Properties of Compressed CdPbO3 Polymorphs. INORGANIC CHEMISTRY, 52(2), 1032-1039 [10.1021/ic302298s].
Structural, Electronic, and Ferroelectric Properties of Compressed CdPbO3 Polymorphs
Franchini CMembro del Collaboration Group
;
2013
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 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 -> 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 mu C/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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.