Theoretical investigation on the magnetic and electronic properties of La2NiIrO6

The electronic and magnetic properties of double perovskite La2NiIrO6 were studied by use of the density functional theory and including both the electron correlation and spin–orbit coupling. Monoclinic structure with antiferromagnetic coupling is the most stable among the considered geometric and magnetic structures. Semiconducting behavior is predicted by the simultaneous inclusion of electron correlation and spin–orbit coupling.