Abstract Structural disparity between fourfold-coordinated wurtzite ZnO and sixfold-coordinated rocksalt MgO II-VI semiconductors compounds disfavor their binding into a stable II-VI alloy. Here we search for a stable Zn–Mg–O system under ambient conditions by first-principles evolutionary searches. A new thermodynamically stable cubic phase Mg3ZnO4, space group Pm3m has been uncovered. Computed elastic constants, and phonon spectrum reveal the mechanic and dynamic stabilities of this phase. Using state-of-the-art quasiparticle-LDA-1/2 approach, we found a marked band-gap bowing parameter of ~4.2eV. The origin of the nonlinearity of the band gap emerges predominantly from electronic-charge-exchange effect.

中文翻译：

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将非等结构纤锌矿 (ZnO) 和岩盐 (MgO) II-VI 化合物转化为稳定合金：以 MgZnO 为例

摘要 四配位纤锌矿 ZnO 和六配位岩盐 MgO II-VI 半导体化合物之间的结构差异不利于它们结合成稳定的 II-VI 合金。在这里，我们通过第一性原理进化搜索在环境条件下寻找稳定的 Zn-Mg-O 系统。一种新的热力学稳定立方相 Mg3ZnO4，空间群 Pm3m 已被发现。计算的弹性常数和声子谱揭示了这一阶段的力学和动态稳定性。使用最先进的准粒子 LDA-1/2 方法，我们发现了~4.2eV 的显着带隙弯曲参数。带隙非线性的起源主要来自电子电荷交换效应。