Structural and Electronic Properties of Bixo₃ (X = Mn, Fe, Cr)

Djillali Bensaid, Nour-Eddine Benkhettou, Ali Kourdassi

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Laboratoire des Materiaux Magnetiques, Faculty of Sciences, University of Sidi Bel Abbes.

DOI: 10.4236/jmp.2011.27075                

Abstract

The candidate multiferroic BiCrO₃ and its chemical neighbors BiMnO₃ and BiFeO₃ are known to be ferromagnetic 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 valence 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.

Keywords

Multiferroics, Perovskite, Density Functional Theory, ABO₃ Oxide Perovskites

Conflicts of Interest

The authors declare no conflicts of interest.

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