JOURNAL ARTICLE

First-principles study of structural, electronic, and multiferroic properties in BiCoO3

Meng-Qiu Cai, Ji-Cheng Liu, Guo-Wei Yang, Yun-Lun Cao, Xin Tan, Xin-Yi Chen, Yan-Guo Wang, Ling-Ling Wang, Wang-Yu Hu
Journal of Chemical Physics 2007 April 21, 126 (15): 154708
17461660
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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