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First-principles study of structural, electronic, and multiferroic properties in BiCoO3.
Journal of Chemical Physics 2007 April 22
Electronic and magnetic properties of BiCoO(3) have been investigated using the ab initio density-functional calculations with local spin density approximation (LSDA) and LSDA+U methods. The structural stability and the origin of the multiferroism for ferroelectronic and ferromagnetic existence were addressed. It was shown that the stability of the C-type antiferromagnetic (C-AFM) structure is better than that of other possible configurations. The hybridization between Bi-O and Co-O with interplay and a local magnetic moment on the Co(3+) play important roles for the nature of the ferroelectricity and ferromagnetism. Theoretical calculations predict the insulating ground state with a band gap of 2.11 eV in the C-AFM ordering for BiCoO(3) originated from the antiferromagnetic interaction in the ab plane, which is in well agreement with experiments.
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