摘要
采用基于密度泛函理论的第一性原理平面波赝势方法研究了Au/SrTiO3(001)/Au异质结界面Y、Zr、Nb和Mo元素置换掺杂与电子传输相互作用的微观机制.通过分析各通道原子的电荷差分密度以及投影态密度,发现Au/SrTiO3(001)/Au中导电通道的开关状态对于不同界面掺杂金属元素差异明显.当Y和Zr分别置换界面层Ti(1)原子时,尽管界面电子态有局域化现象,但并没有改变理想界面模型导电通道的关闭状态;当Nb、Mo分别置换界面层Ti(1)原子时,电子掺杂效应使原来理想界面模型的导电通道从关闭状态转变为开放状态,从而提高了异质结界面体系的导电性能.
The microscopic mechanism of the interactions between substitution doping of metal elements （Y, Zr, Nb, Mo） and electronic transport on the interfaces of Au/SrTiOa （001）/Au hetero- structures are investigated by using the first-principles PWPP calculations based on the density functional theory. From the analysis of charged difference density and the projected density of states of the channel atoms, it is revealed that the switch state of conductance channel in Au/SrTiO3 （001）/Au is very different with various substitution doping of metal elements. When Nb （Mo） substitutes the interfacial Ti（1）, the intrinsically closed conductance channel in Au/SrTiOa （001）/Au turns out to be open due to such electron doping as Nb and Mo which would enhance its electrical conductivity, while doping effects of other metal elements （Y and Zr） can not change the closed conductance channel even resulting in the local electron states at interface.
出处
《广东第二师范学院学报》
2013年第5期51-57,共7页
Journal of Guangdong University of Education
基金
广东第二师范学院2012年院级课题"金属与多功能氧化物界面性质的理论研究"(2012yjxm04)
关键词
界面
电子传输
相互作用
第一性原理
interfaces
election transport
interaetions
first-principles
