理论上对ZnO能带的计算一般采用局域密度近似(LDA),而该方法得到的带隙结果却被严重的低估了.在本文中,我们在密度泛函理论的LDA近似的框架下,通过第一性原理GW近似(GWA)对ZnO的能带进行了修正.在LDA和GWA计算中,将Zn3d电子作为价电子,LDA结果表明ZnO是一种直接带隙半导体,同时讨论了LDA和GWA计算得到的能带之间的差异.
The theoretical calculation of the band structure of ZnO mostly involves the local - density ap-proximation (LDA) method,which usually seriously underestimates the band gap. So,it is desirable to calculate the band structures in a more reliable method. In this paper,we present the band - structure calculations of wurtzite ZnO within the framework of density - functional theory (DFT) in LDA,emplo-ying the correction for band structures of wurtzite ZnO with GW approximation (GWA) using the ab initio pseudopotential method. The Zn 3d electrons are considered as valence states both in LDA and quasipar-ticle calculations. The LDA spectrum shows that ZnO is a direct band -gap semiconductor. The differ-ences between the band structures obtained by the GWA and IDA are discussed.
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