宽禁带半导体材料CuYO_2的第一性原理研究  

The first-principle study on wide-gap semiconductor material CuYO_2

作　　者：方志杰[1,2] 莫曼[1] 朱基珍[1] 张秀彦[1] 

机构地区：[1]广西工学院信息与计算科学系,柳州545006 [2]广西大学广西理工科学实验中心,南宁530004

出　　处：《原子与分子物理学报》2012年第6期1103-1109,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11147195);广西理工科学实验中心经费资助(LGZXKF201204);广西教育厅科研项目(200103YB102);广西工学院科研项目(11Z10)

摘　　要：本文利用基于第一性原理的广义梯度近似方法分析研究宽禁带半导体材料CuYO_2能带结构、晶格常数和态密度.计算结果表明,CuYO_2的价带区主要由Cu的3d态和O的2p态构成,而导带区主要由Y的3d态组成.在进行+U修正之后,随着U参量的增加,CuYO_2的价带区和导带区发生分裂,导带区中Y的3d主峰向高能区移动导致导带扩大,带隙也随之扩大,当U取值为3 eV时导带底由L点转变为T点,表明+U计算主要修正CuY_2导带从而能较好的改进理论带隙值.Using the first-principle method within the generalized gradient approximation, this paper study the bands structure, structural parameters, and state densities of wide-gap semiconductor material CuYO2. The calculated results show that, the valence band of CuYO2 mainly compose of 3d of Cu, and 2p of O; while the conduct band mainly compose of 3d of Y. Through the ＋U correction, with the increasingof the value of U, the conduct band and valece band of CuYO2 become split, the peak of 3d of Y move towards high energy area, which induce to the enlarge of conduct band area and band gap; in addition, the minimum of conduct band is transfer L point intoP point when the value of U is 3 eV, which show ＋U method mainly correct the conduct band of CuYO2 so that improve the calculated value of band gap.

关 键 词：CuYO2 能带结构 电子结构 

分 类 号：O471.5[理学—半导体物理]