title: Electronic and magnetic properties of the monoclinic phase BiCrO(3) from first-principles studies.
abstract: Based on density functional theory, we systematically studied the electronic and magnetic properties of the real experimental structural phase BiCrO(3) with the space group C 2/c. It is found that the ground state is a moderately correlated Mott-Hubbard insulator with G-type antiferromagnetic structure, which is in agreement with the experimental observations. The magnetism can be qualitatively understood in terms of the superexchange mechanism via Cr1(t(2g))-O 2p-Cr2(t(2g)). Moreover, the total energies calculated for various magnetic orderings lead to an estimate of the magnetic interaction constants.
authors.affiliation: Department of Chemical Engineering, Yanshan University, Qinhuangdao 066004, People's Republic of China. School of Biological Engineering, Changchun University of Technology, Changchun 130012, People's Republic of China.
authors.forename: Yuanhui
authors.initials: Y
authors.lastname: Xu
authors.forename: Xianfeng
authors.initials: X
authors.lastname: Hao
authors.forename: Jian
authors.initials: J
authors.lastname: Meng
authors.forename: Defeng
authors.initials: D
authors.lastname: Zhou
authors.forename: Faming
authors.initials: F
authors.lastname: Gao