In the present paper, we provide a detailed theoretical investigation on fundamental thermodynamic, thermomechanical and electronic properties of wurtzite ZnS between 0 – 20 GPa and 0 – 2000 K, obtained by ab initio Density Functional Theory and the B3LYP functional. Several properties, such as phonon dispersion relations, elastic and piezoelectric constants, thermodynamic and thermoelastic behaviors were calculated and reported. The analysis of the data via volume-integrated 3rd-order BirchMurnaghan fitting resulted in K0 = 72.17(4) GPa, K’ = 3.87(1) and V0 = 85.781(1) Å3 at T = 0 K. The Born criteria for the mechanical stability of the mineral phase showed that wurtzite is unstable above about 19 GPa in static conditions. We calculated a direct band gap for wz-ZnS of 4.86 eV at zero compression, which became an indirect one by increasing pressure above 17 GPa. The results are in good agreement with the experimental and theoretical ones reported in literature, and further extend the knowledge of an important zinc sulphide phase, for both geological and industrial applications.

中文翻译：

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基于密度泛函理论的纤锌矿-ZnS 的热力学和热弹性特性

在本文中，我们对纤锌矿 ZnS 在 0 – 20 GPa 和 0 – 2000 K 之间的基本热力学、热机械和电子特性进行了详细的理论研究，这些特性通过从头算密度泛函理论和 B3LYP 泛函获得。计算并报告了几种性质，例如声子色散关系、弹性和压电常数、热力学和热弹性行为。通过体积积分 3 阶 BirchMurnaghan 拟合分析数据得出 K0 = 72.17(4) GPa，K' = 3.87(1) 和 V0 = 85.781(1) Å3，T = 0 K。矿物相的机械稳定性表明纤锌矿在静态条件下高于约 19 GPa 时不稳定。我们计算出 wz-ZnS 在零压缩时的直接带隙为 4.86 eV，通过将压力增加到 17 GPa 以上，这变成了一种间接的压力。结果与文献中报道的实验和理论结果非常一致，并进一步扩展了重要的硫化锌相的知识，用于地质和工业应用。