Abstract The interest to study pyrochlores was the diver's electronic, magnetic and optical properties by using density functional theory (DFT) with GGA-mBJ functional. The first-principles calculations are performed to study the structural stabilities by calculating the formation energy for (Eu1-xScx)2Zr2O7-δ with 0 ≤ x ≤ 1, δ = 1.7 and 3.5%. This proved that the existence of the oxygen vacancy in the Zirconate pyrochlore become more favorable. However, The effect of doping has been investigated by varying the concentrations of scandium to understand its effect on the electronic density of state. It's noticed an important shift from the half metal in Eu2Zr2O7 with an important magnetic moment to a predicting p-type semiconductor with 3 eV of band gap of Sc2Zr2O7. Moreover, to interpret the role of doping in tailoring the absorption wavelength region, absorption spectrum and other optical parameters of Zirconate pyrochlore are plotted. It's observed that these doping present a significant absorption coefficient in the UV–Visible range. In contrast, the electrical properties of each compound have been investigated by using the Boltzmann transport theory. Overall, the results can be used to adapt the physical properties of Zirconate pyrochlore in UV–Visible region.

中文翻译：

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通过 (Eu1-xScx)2Zr2O7 锆酸盐烧绿石中的氧空位增强物理性能

摘要 使用密度泛函理论 (DFT) 和 GGA-mBJ 泛函研究烧绿石的兴趣是潜水员的电子、磁性和光学性质。执行第一性原理计算以通过计算 (Eu1-xScx)2Zr2O7-δ 的形成能来研究结构稳定性，其中 0 ≤ x ≤ 1、δ = 1.7 和 3.5%。这证明了锆酸盐烧绿石中氧空位的存在变得更加有利。然而，已经通过改变钪的浓度来研究掺杂的影响，以了解其对电子态密度的影响。注意到从具有重要磁矩的 Eu2Zr2O7 中的半金属到具有 3 eV 带隙 Sc2Zr2O7 的预测 p 型半导体的重要转变。而且，为了解释掺杂在调整吸收波长区域中的作用，绘制了锆酸盐烧绿石的吸收光谱和其他光学参数。据观察，这些掺杂在紫外-可见光范围内具有显着的吸收系数。相比之下，已经通过使用玻尔兹曼传输理论研究了每种化合物的电学性质。总体而言，该结果可用于调整锆酸盐烧绿石在紫外-可见光区域的物理特性。