ABSTRACT The ground-state properties of ZnO compound in the Wurtzite-type structure are investigated using the optimization of total-energy calculations based on the full-potential augmented plane-wave (FP-LAPW) method within the density functional theory (DFT). The exchange–correlation potential for structural properties is calculated by the generalized gradient approximation (GGA), while for electronic properties, the Engel and Vosko GGA (EV-GGA) as well the modified Becke–Johnson (mBJ) schemes are applied. The equilibrium lattice constants (a, c and μ) and bulk modulus are found in good agreement with the available reported data. On the other hand, the estimated mBJ energy band gap value is found in good agreement with the literature. In addition, the influence of pressure and temperature on the evolution of lattice constants (a, c and μ), bulk modulus, energy gap, heat capacity, and thermal expansion coefficient are investigated as function of pressure (0–10 GPa) and temperature (0–1000 K).

中文翻译：

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温度和压力对 ZnO 纤锌矿相结构、电子和热性能的依赖性——第一性原理研究

摘要 使用基于密度泛函理论 (DFT) 的全电位增强平面波 (FP-LAPW) 方法的总能量计算优化，研究了纤锌矿型结构中 ZnO 化合物的基态性质。结构特性的交换相关势通过广义梯度近似 (GGA) 计算，而对于电子特性，应用 Engel 和 Vosko GGA (EV-GGA) 以及修改的 Becke-Johnson (mBJ) 方案。发现平衡晶格常数（a、c 和 μ）和体积模量与可用的报告数据非常吻合。另一方面，估计的 mBJ 能带隙值与文献非常吻合。此外，压力和温度对晶格常数（a、c和μ）演变的影响，