摘要
采用基于密度泛函理论(DFT)框架下局域密度近似平面波超软赝势法,计算了纤锌矿ZnO的晶格常数、弹性模量、能带结构和态密度。理论预测ZnO是一种直接禁带半导体材料,导带底和价带顶都位于布里渊区中心G点处。计算结果与其他文献结果吻合较好,为ZnO光电材料的设计与应用提供了理论依据。
Based on the density functional theory (DFT), studied the bulk properties of the wurtzite ZnO such as lattice parameters, bulk modulus, band structure and the density of state by using a plane-wave ultrasoft pseudopotential technique. The theory predicts that the ZnO is a direct band gap semiconductor material, and the bottommost conduc- tion band and the top of valence band are located in the G point of Brillouin zone. The calculation results agree well with the results in other literatures, and provides theoretical basis for the design and application of optoelectronic materials of ZnO.
出处
《湖南工业大学学报》
2012年第4期22-25,共4页
Journal of Hunan University of Technology
基金
湖南省教育厅科研基金资助项目(09C321)
湖南工业大学教改基金资助项目(2011D44)
关键词
ZNO
第一性原理
密度泛函理论
电子结构
ZnO films
the first-principles
density function theory
electronic structure