title: First-principles study of structural, electronic, and multiferroic properties in BiCoO3.
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.
authors.affiliation: State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics Science and Engineering, Zhongshan University, Guangzhou 510275, People's Republic of China. caimengqiu@nju.org.cn
authors.forename: Meng-Qiu
authors.initials: MQ
authors.lastname: Cai
authors.forename: Ji-Cheng
authors.initials: JC
authors.lastname: Liu
authors.forename: Guo-Wei
authors.initials: GW
authors.lastname: Yang
authors.forename: Yun-Lun
authors.initials: YL
authors.lastname: Cao
authors.forename: Xin
authors.initials: X
authors.lastname: Tan
authors.forename: Xin-Yi
authors.initials: XY
authors.lastname: Chen
authors.forename: Yan-Guo
authors.initials: YG
authors.lastname: Wang
authors.forename: Ling-Ling
authors.initials: LL
authors.lastname: Wang
authors.forename: Wang-Yu
authors.initials: WY
authors.lastname: Hu