Polar and nonpolar structures of BiCrO3 from first-principles calculations

[Display omitted] •We study the polar and nonpolar structure of BiCrO3 using first principles method.•The experiment unidentified phase was found to be R3c.•The ground state structure was found to be Pnma.•Pnma and R3c structure could be the ground state structure at different volume. By first-princ...

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Bibliographic Details
Published in:Computational materials science 2015-01, Vol.96, p.219-222
Main Authors: Ding, Jun, Wen, LiWei, Kang, XiuBao, Li, HaiDong, Zhang, JianMin
Format: Article
Language:English
Subjects:
Atomic structure
BiCrO3
Exchange
Ferroelectric
Ferroelectric materials
Ground state
Ground state structure
Lattice parameters
Mathematical analysis
Multiferroics
Nuclear power generation
Unit cell
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Summary:[Display omitted] •We study the polar and nonpolar structure of BiCrO3 using first principles method.•The experiment unidentified phase was found to be R3c.•The ground state structure was found to be Pnma.•Pnma and R3c structure could be the ground state structure at different volume. By first-principles calculations, we find that BiCrO3 can stabilize in three structures when relaxing from different experimental crystal lattice. The experimental undetermined structure is identified to be noncentrosymmetric R3c which permits the spontaneous ferroelectric polarization. The atomic positions within the unit cell were calculated using the GGA, GGA+U, LDA and LDA+U exchange–correlation energy density functionals, then the lattice constants along with the atomic positions were relaxed to find the ground state structure. All the calculations indicate that the Pnma structure is lower in energy than R3c and C2/c.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2014.09.029