中文摘要：

Zn _1x Mg _x wurtzite 的乐队结构上的 O 底层做 Nb 的 ZnO 体积材料基于密度用第一原则的计算被调查了功能的理论。第一，乐队差距与在不勉强的做 Nb 的 ZnO 增加 Nb 内容逐渐地增加，它与试验性的结果一致。第二，乐队差距与在做 Nb 的 ZnO/Zn _1x Mg _x O。在 Zn _0.9167 Nb _0.0833 O/Zn _1x Mg _x O 几乎与增加底层应力仍然保持未改变，当时在 Zn _0.875 Nb _0.125 O/Zn _1x Mg _x O 。另外，在做 Nb 的 ZnO/Zn _1x Mg _x O 也被给。

英文摘要：

The strain effects of the Zn1-xMgxO substrate on the bands structure of wurtzite Nb-doped Zn O bulk materials have been investigated using fi rst-principles calculations based on density functional theory. Firstly, the band gap increases gradually with increasing Nb contents in unstrained Nb-doped Zn O, which is consistent with the experimental results. Secondly, the band gap decreases with increasing substrate stress in Nb-doped Zn O/Zn1-xMgxO. Splitting energies between HHB（Heavy Hole Band） and LHB（Light Hole Band）, HHB and CSB（Crystal Splitting Band） in Zn0.9167Nb0.0833O/Zn1-xMgxO almost remain unchanged with increasing substrate stress, while decrease slightly in Zn0.875Nb0.125O/Zn1-xMgxO. In addition, detailed analysis of the strain effects on the effective masses of electron and hole in Nb-doped Zn O/Zn1-xMgxO is also given.