%0 Journal Article
%T First-principles study of the electronic structure and optical properties of UO2<br>U02的电子结构及光学性质的第一性原理研究
%A Chen Qiu-Yun
%A Lai Xin-Chun
%A Wang Xiao-Ying
%A Zhang Yong-Bin
%A Tan Shi-Yong
%A <br>陈秋云
%A 赖新春
%A 王小英
%A 张永彬
%A 谭世勇
%J 物理学报
%D 2010
%I 
%X The electronic structure and optical properties of UO2 are investigated using the first principles density functional method within local-spin density approximation (LSDA), and the Coulomb correlation energy (U) is used to calculate the lattice constant, energy band structure and optical properties of UO2. The calculated lattice constant is 5.40 ?, and the band gap is 1.82 eV. We succeeded in predicting the correct anti-ferromagnetic insulating ground state of uranium dioxide. By analyzing the energy structure and dielectric function, we find that in uranium ions the 6d band splits into two sub-bands, which is in agreement with experimental results.
%K local-spin density approximation +U
%K UO2
%K optical properties
%K electronic structure<br>LSDA+U
%K UO2
%K 光学性质
%K 电子结构
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=4F6577ADDD6C8E704D4C319590836404&yid=140ECF96957D60B2&vid=6AC2A205FBB0EF23&iid=DF92D298D3FF1E6E&sid=95AE28A07622E040&eid=0939A47C3E4E2FF2&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=17