Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/4876
PIRA download icon_1.1View/Download Full Text
Title: First-principles study of the cubic perovskites BiMO₃ (M=Al, Ga, In, and Sc)
Authors: Wang, H
Wang, B
Li, Q
Zhu, Z
Wang, R
Woo, CH
Issue Date: 15-Jun-2007
Source: Physical review. B, Condensed matter and materials physics, 15 June 2007, v. 75, no. 24, 245209, p. 1-9
Abstract: We systematically investigated the structure, electronic properties, zone-center phonon modes, and structure instability of four cubic perovskite BiMO₃ compounds, with three of the M ions being IIIB metals (Al, Ga, and In) and one IIIA transition-metal Sc, using first-principles density-functional calculations. Optimized lattice parameters, bulk moduli, band structures, densities of states, as well as charge density distributions are calculated and compared with the available theoretical data. Our results are in good agreement with those previously reported in the literature. All the BiMO₃ oxides considered in the present work are semiconductors with an indirect band gap between the occupied O 2p and unoccupied Bi 6p states varying between 0.17 and 1.57 eV. Their electronic properties are determined mainly by Bi–O bonding, which, in turn, depends on the M–O bonding. Ferroelectric properties of these oxides come from the 6s² lone pair on the A-site Bi ion and is similarly affected by the M ions through their influence on the Bi–O bonding, as suggested by our calculations of density of state, Born effective charge, and soft modes. The existence of soft modes and eight [111] minima suggests that the phase transition in BiAlO₃ has a mixed displacive and order-disorder character. There is evidence that ferroelectricity is absent in BiGaO₃. Our investigation suggests that the BiMO₃ oxides or their modified versions are promising ferroelectric, piezoelectric, multiferroic, and photocatalytic materials.
Keywords: Ab initio calculations
Bismuth compounds
Bonds (chemical)
Density functional theory
Displacive transformations
Elastic moduli
Electronic density of states
Energy gap
Ferroelectric semiconductors
Lattice constants
Order-disorder transformations
Soft modes
Publisher: American Physical Society
Journal: Physical review. B, Condensed matter and materials physics 
ISSN: 1098-0121
EISSN: 1550-235X
DOI: 10.1103/PhysRevB.75.245209
Rights: Physical Review B © 2007 The American Physical Society. The Journal's web site is located at http://prb.aps.org/
Appears in Collections:Journal/Magazine Article

Files in This Item:
File Description SizeFormat 
Wang_First-principles_Cubic_Perovskites.pdf638.61 kBAdobe PDFView/Open
Open Access Information
Status open access
File Version Version of Record
Access
View full-text via PolyU eLinks SFX Query
Show full item record

Page views

86
Last Week
6
Last month
Citations as of May 22, 2022

Downloads

260
Citations as of May 22, 2022

SCOPUSTM   
Citations

105
Last Week
1
Last month
0
Citations as of May 20, 2022

WEB OF SCIENCETM
Citations

102
Last Week
0
Last month
0
Citations as of May 19, 2022

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.