We have investigated the electronic structure of pyrochlore iridate Pr₂Ir₂O₇ compound with Fd-3m space group using first-principle density functional theory calculations. GGA+U+SO111 calculations show that the Pr_AFM–Ir_NM 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 GGA+UPr (UPr=6eV) 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 0.5eV to 1.5eV. 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 8eV. Overall, however, for both UIr values of Pr₂Ir₂O₇, the compound shows similar optical characteristics.

中文翻译：

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烧绿石铱酸盐 Pr2Ir2O7 的电子结构：自旋轨道耦合和哈伯德势之间的相互作用

我们研究了烧绿石铱酸盐 Pr ₂ Ir ₂ O ₇化合物的电子结构FD-3m空间群使用第一性原理密度泛函理论计算。GGA+ü+所以111计算表明， Pr ₂ Ir ₂ O _{7化合物中的 Pr AFM} –Ir _NM态在能量上比其他相更有利。结合电子相关的相互作用（ü) 和自旋轨道耦合 (SO) 导致这种材料的三个不同阶段。(1) 一种反铁磁金属被GGA+ü公关(ü公关=6eV) 不考虑自旋轨道相互作用的近似。(2) 当应用自旋轨道耦合时，会出现金属-半金属转变。(3) 通过改变非磁性 Ir 原子的 Hubbard 电位从 0.5 开始，具有窄间隙的半导体特性略有增加eV 至 1.5eV。自旋轨道（SO）耦合和相互作用的影响（ü) 明显影响计算的能带结构的费米区和该系统的态密度。静水压力对能隙的影响在预测这类材料所需的能隙值方面显示出进一步的优势。光学特性，包括介电函数、折射率、反射率和光导率的实部，针对高达 8eV。然而，总体而言，对于两者ü红外Pr ₂ Ir ₂ O ₇的值，该化合物表现出相似的光学特性。