Structural and Electronic Properties of BiXO sub( 3) (X = Mn, Fe, Cr)

The candidate multiferroic BiCrO3 and its chemical neighbors BiMnO3 and BiFeO3 are known to be ferro-magnetic and ferroelectric respectively. With structural distortions driven by the strongly polarizable Bi ions, we present results of the first-principles density functional calculations using the (...

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Bibliographic Details
Published in:Journal of modern physics 2011-07, Vol.2 (7), p.642-642
Main Authors: Bensaid, Djillali, Benkhettou, Nour-Eddine, Kourdassi, Ali
Format: Article
Language:English
Subjects:
Bands
Density
Distortion
Ferroelectric materials
Iron
Mathematical analysis
Semiconductors
Transition metals
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Summary:The candidate multiferroic BiCrO3 and its chemical neighbors BiMnO3 and BiFeO3 are known to be ferro-magnetic and ferroelectric respectively. With structural distortions driven by the strongly polarizable Bi ions, we present results of the first-principles density functional calculations using the (FP-LMTO) method with the spin-orbit coupling for those materials in the pseudo-cubic perovskite phase. The results showed that the va-lence bands in these compounds are formed by the 6p orbitals of bismuth and 3d orbital's of the transition metals. Our results indicate that these materials have metallic behavior for spin-up polarization but being a clear tandance for semiconductor spin-down BiMnO3.
ISSN:2153-1196
2153-120X