First-principles study of electronic and magnetic properties of BiNiO3.

First-principles calculations on the electronic and magnetic properties of BiNiO3 reveal that the G-type antiferromagnetic structure with the insulating ground state is more stable than other possible configurations. The hybridization of Ni–O and Bi–O leads to the reduction of the spin magnetic moment to 1.67μB in comparison with the Ni2+ d8 configuration of 2μB. The band gap of the antiferromagnetic insulating ground state is predicted to be 0.68 eV. The antiferromagnetic interaction induces the localized spins to be S=1 in the G-antiferromagnetic structure of BiNiO3. [ABSTRACT FROM AUTHOR]