Electronic Structure of Pyrochlore Iridate Pr2Ir2O7: Interplay Between Spin-Orbit Coupling and Hubbard Potential

Abstract

We have investigated the electronic structure of pyrochlore iridate Pr2Ir2O7 compound with Fd-3m space group using first-principle density functional theory calculations. [Formula: see text] calculations show that the PrAFM–IrNM state in Pr2Ir2O7 compound is energetically more favorable than the other phases. Combining of the interaction of electronic correlation (U) and spin-orbit coupling (SO) leads to three different phases for this material. (1) An anti-ferromagnetic metal is found by the [Formula: see text] ([Formula: see text][Formula: see text]eV) approximation without taking into account the spin orbit interaction. (2) A metal-semimetal transition appears, when the spin-orbit coupling is applied. (3) A semi-conductor characteristic with a narrow gap increases slightly by varying the Hubbard potential of nonmagnetic Ir atoms from 0.5[Formula: see text]eV to 1.5[Formula: see text]eV. The effect of the spin orbit (SO) coupling and the interaction (U) clearly influences the Fermi region of the calculated band structures and densities of states of this system. The hydrostatic pressure effect on the energy gap has shown a further advantage in predicting the desired gap value for this kind of materials. The optical properties, including the dielectric function, refractive index, reflectivity and real part of optical conductivity, are calculated for radiation up to 8[Formula: see text]eV. Overall, however, for both [Formula: see text] values of Pr2Ir2O7, the compound shows similar optical characteristics.