摘要
在超软赝势密度泛函理论的基础上研究了稀土六硼化物CeB6单晶(100)面的形成和电子结构。分析结果表明:CeB6(100)晶面比其块体材料较难以形成,其稳定性降低;CeB6材料经过低维化之后向导体转变,CeB6(100)晶面材料的能带为导体型,其导带主要由Cef和Ced电子形成,价带主要由Bp电子形成;CeB6(100)晶面材料费米能级附近导带和价带的有效质量均较大,CeB6材料(100)晶面低维化之后其电子局域化效应明显,电子局域效应主要出现在费米能级以上。
The formation and electronic structure of the rare earth hexaboride low dimentional CeB6(100)lattice plane were studied by pseudo-potential density functional theory framework.The analyzing results show that the low dimentional CeB6(100)lattice plane is harder to form than the bulk material,the thermal stability is lowered.The transition to conductor is found for low dimentional CeB6(100)lattice plane with conductor-type band structure.The conduction bands near Fermi level are formed by Cef and Ced electrons,the valance bands are formed by Bp electrons.The effective mass of the conduction bands and valence bands of the low dimentional CeB6(100)lattice plane are both heavy.The are obvious electron localizations above Fermi level which are indicated for the low dimentional CeB6(100)lattice plane.
作者
杨欢
牛灵慧
张飞鹏
张光磊
秦国强
秦胜建
YANG Huan;NIU Ling-hui;ZHANG Fei-peng;ZHANG Guang-lei;QIN Guo-qiang;QIN Sheng-jian(Research Center for Comprehensive Utilization of Industrial Solid Waste,Henan University ofUrban Construction,Pingdingshan,467036,China;Henan Electric Power ReconnaissanceDesign Institute,Powerchina,Zhengzhou 450007,China;School ofMaterials Sciences & Engineering,Shijiazhuang Tiedao University,Shijiazhuang 050043,China)
出处
《河南城建学院学报》
CAS
2020年第1期83-87,共5页
Journal of Henan University of Urban Construction
基金
河南省自然科学基金(162300410007)
河南省基础研究项目(132300410071)。
