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FeS2(100)表面原子几何与电子结构的理论研究
引用本文:肖奇,邱冠周,胡岳华,王淀佐.FeS2(100)表面原子几何与电子结构的理论研究[J].物理学报,2002,51(9):2133-2138.
作者姓名:肖奇  邱冠周  胡岳华  王淀佐
作者单位:中南大学矿物系,无机材料研究所,长沙410083;
基金项目:国家杰出青年科学基金 (批准号 :5 992 5 412 )资助的课题
摘    要:采用密度泛函理论研究了FeS2(100)表面原子几何与电子结构.理论计算结果表明:FeS2(100)表面无弛豫、无重构,是体相原子几何的自然终止.与体相电子结构相比,FeS2(100)表面电子特性明显不同,禁带中央产生新的表面态,且表面态局域性强,主要由Fe原子的3d分波贡献.配位场理论定性分析表明:FeS2(100)完整晶面表面态产生机制是Fe原子的配位数减少、局部对称性下降所致 关键词: 密度泛函理论 表面电子结构 FeS2

关 键 词:密度泛函理论  表面电子结构  FeS2
文章编号:1000-3290/2002/51(09)/2133-06
收稿时间:2001-12-06
修稿时间:2001年12月6日

Theoretical study on the geometry and the electronic structure of FeS2 (100) surface
Xiao Qi,Qiu Guan-Zhou,Hu Yue-Hua and Wang Dian-Zuo.Theoretical study on the geometry and the electronic structure of FeS2 (100) surface[J].Acta Physica Sinica,2002,51(9):2133-2138.
Authors:Xiao Qi  Qiu Guan-Zhou  Hu Yue-Hua and Wang Dian-Zuo
Abstract:The geometry and the electronic structure of FeS 2(100) surface is studied using the density functional theory(DFT)method.The(100)surface is very stable,does not give any significant geometric relaxation and can be regarded as simple termination of the bulk structure along a plane of cleaved Fe S bonds.The electronic structure at the (100)surface appears rather different from the bulk electronic structure.The electronic structure of FeS 2(100)surface is characterized by surface states in the forbidden zone.The highest occupied and the lowest unoccupied states are localized at surface Fe sites.According to ligand field theory,the existence of a new type of surface states in the forbidden zone resulting from symmetry reduction of the Fe coordination is deduced.
Keywords:density functional theory(DFT)  electronic structure of surface  FeS  2  
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