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  • Title: First-principles study of structural, electronic, and multiferroic properties in BiCoO3.
    Author: Cai MQ, Liu JC, Yang GW, Cao YL, Tan X, Chen XY, Wang YG, Wang LL, Hu WY.
    Journal: J Chem Phys; 2007 Apr 21; 126(15):154708. PubMed ID: 17461660.
    Abstract:
    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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