Antiferromagnetism of perovskite EuZrO3 from a first-principles study

Electronic structure and magnetic properties of perovskite EuZrO₃ have been investigated using the ab initio density-functional calculations with local spin density approximation (LSDA) and LSDA+U methods. The results that are obtained reveal that the antiferromagnetic G-type arrangement is more stable than other possible configurations. The ground G-AFM state shows the insulator property with an energy gap of about 0.27 eV at U=0 eV. It is found that the energy gap strongly depends on the correction potential parameter of U due to the strong interaction of the f electrons of Eu in EuZrO₃. The spin magnetic moment of Eu ions is predited to be 6.82μ_B, which is in well agreement with the experimental result of 6.87μ_B.