Structural, electronic, and magnetic properties of pyrochlore Nd2Ir2O7 studied by first-principles calculations

First-principle calculations have been performed on the Nd-based pyrochlore iridate, Nd₂Ir₂O₇, to investigate electronic structures and magnetic properties. The generalized gradient approximation formalism, GGA, has been used to correct the string onsite Coulomb repulsion energy (U) between localized 5d and 4f electrons. Our present study found that combinations of U value on Nd, U_f, and Ir, U_d affect the electronic and magnetic properties of Nd₂Ir₂O₇. Setting U_f and U_d to be 5 eV for each, the all-in-all-out (AIAO) magnetic spin structure gives rise to a small Ir⁴⁺ magnetic moment of 0.37 μ_B and Nd³⁺ magnetic moment of 3.00 μ_B, a band gap of Nd₂Ir₂O₇ was estimated to be 1.50 eV starting to open a sizable band gap to change the system from metal to insulator and stable in ferromagnetic phase.