%0 Journal Article
%T The electronic structure of GaN and a single Ga-vacancy in GaN crystal<br>GaN及其Ga空位的电子结构
%A He Jun
%A Zheng Hao-Ping
%A <br>何军
%A 郑浩平
%J 物理学报
%D 2002
%I 
%X The spin polarized, all electron, full potential ab initio calculations have been performed for the electronic structure of a wide band gap semiconductor GaN using the self consistent cluster embedding (SCCE) calculation method. The obtained band gap and relative positions of N 2p, N 2s and Ga 3d valence bands agree with the experimental data. Using the bulk results, the electronic structure of a single Ga-vacancy in GaN crystal (without lattice distortion) is calculated. It is shown that the Fermi level around the Ga-vacancy is much higher than the Fermi level of a normal lattice. So it should be easy for the 2p electrons at the Fermi level, which belongs to the N atoms around the Ga-vacancy, to become conducting electrons at the normal lattice.
%K GaN
%K electronic structure
%K self
%K consistent cluster
%K embedding calculation<br>GaN
%K 电子结构
%K 团簇埋入自洽计算
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=99A19E626557AD50&yid=C3ACC247184A22C1&vid=987EDA49D8A7A635&iid=708DD6B15D2464E8&sid=6190B968763E051F&eid=0BCBB4EF89165778&journal_id=1000-3290&journal_name=物理学报&referenced_num=7&reference_num=33