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Electronic and magnetic properties of the monoclinic phase BiCrO(3) from first-principles studies
Yuanhui Xu1, Xianfeng Hao, Jian Meng
1Department 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.
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.
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