CAJ | 학술논문

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。
채용기우밀도범함이론（DFT）광가하국역밀도근사평면파초연안세법,계산료섬자광ZnO적정격상수、탄성모량、능대결구화태밀도。이론예측ZnO시일충직접금대반도체재료,도대저화개대정도위우포리연구중심G점처。계산결과여기타문헌결과문합교호,위ZnO광전재료적설계여응용제공료이론의거。
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.