Abstract In this article, the structural and electronic properties of bulk ZnO have been studied using the plane-wave-based pseudopotential density functional theory (DFT). The structural parameters, band structure (BS), and density of states (DOS) of ZnO wurtzite structure have been investigated by Quantum Wise within LDA (GGA) and LDA (GGA)+U methods by Fritz-Haber-Institute (FHI) pseudopotentials. The calculated band gaps using Hubbard U semiempirical corrections are in agreement with previous experimental works and shows both the valence band maximum and conduction band minimum located at the Γ point of the Brillouin zone (BZ).

中文翻译：

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ZnO 的结构和电子特性：LDA(GGA) 和 LDA(GGA)+U 方法中的第一性原理密度泛函理论研究

摘要 在本文中，使用基于平面波的赝势密度泛函理论 (DFT) 研究了块状 ZnO 的结构和电子特性。已通过 Quantum Wise 在 LDA (GGA) 和 LDA (GGA)+U 方法中通过 Fritz-Haber-Institute (FHI) 赝势研究了 ZnO 纤锌矿结构的结构参数、能带结构 (BS) 和态密度 (DOS) . 使用哈伯德 U 半经验校正计算的带隙与先前的实验工作一致，并显示位于布里渊区 (BZ) Γ 点的价带最大值和导带最小值。