Electronic and magnetic properties of the monoclinic phase BiCrO(3) from first-principles studies.

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.