First-principles study of electronic and magnetic properties of TlNiO3

Abstract First-principles calculations on the electronic and magnetic properties of TlNiO 3 reveal that the antiferromagnetic structure with the insulating ground state is more stable than other possible configurations in the monoclinic structure. The band gap of the antiferromagnetic insulating ground state is predicted to be 0.18 eV. The spin magnetic moments of Ni(1) and Ni(2) ions are about ±1.62 and ±0.92μ B , respectively. The differing chemical environments between the two Ni positions as well as charge disproportionation effect result in unequal magnetic moments for adjacent Ni atoms in the monoclinic TlNiO 3 .