Qayyum Azhar, Azam Sikander, Reshak Ali H, Akbar Jehan, Abbas Zeesham, Ullah Haseen, Ramli Muhammad M
Department of Physics, Hazara University, Mansehra 21300, Pakistan.
Faculty of Engineering and Applied Sciences, Department of Physics, RIPHAH International University, I-14 Campus, Islamabad 42000, Pakistan.
Molecules. 2022 Sep 5;27(17):5711. doi: 10.3390/molecules27175711.
Rare-earth zirconate pyrochlores (REZrO) are of much fundamental and technological interest as optoelectronic, scintillator and thermal barrier coating materials. For the first time, we report the detailed optoelectronic properties of rare-earth zirconates NdZrO in both, i.e., for spin up and spin down states, via the use of first-principles density functional theory (DFT) procedure. To obtain the desired optoelectronic properties, we used a highly accurate method called full-potential linearized augmented plane wave (FPLAPW) within the generalized gradient approximation (GGA), parametrized with Hubbard potential as an exchange-correlation function. The band gaps predicted for NdZrO were of the order 2.4 eV and 2.5 eV in Fd-3m and Pmma symmetrical phases, respectively. For both the phases, our research involved a complete examination of the optical properties of NdZrO, including extinction coefficient, absorption coefficient, energy loss, function, reflectivity, refractive index, and real optical conductivity, analyzed in the spectral range from 0.0 eV to 14 eV. The calculated optical properties in both phases showed a considerable spin-dependent effect. The electronic bonding characteristics of different species in NdZrO within the two crystal symmetries were explored via the density distribution mapping of charge.
稀土锆酸焦绿石（REZrO）作为光电子、闪烁体和热障涂层材料，具有重要的基础研究价值和技术应用价值。我们首次通过使用第一性原理密度泛函理论（DFT）方法，详细报道了稀土锆酸盐NdZrO在自旋向上和自旋向下两种状态下的光电特性。为了获得所需的光电特性，我们在广义梯度近似（GGA）下使用了一种高精度方法，即全势线性缀加平面波（FPLAPW），并以哈伯德势作为交换关联函数进行参数化。在Fd-3m和Pmma对称相中，预测的NdZrO带隙分别约为2.4 eV和2.5 eV。对于这两个相，我们的研究全面考察了NdZrO的光学性质，包括消光系数、吸收系数、能量损失函数、反射率、折射率和实部光导率，分析范围为0.0 eV至14 eV的光谱范围。两个相的计算光学性质均显示出显著的自旋依赖效应。通过电荷密度分布图，探究了两种晶体对称性下NdZrO中不同物种的电子键合特性。
