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First-principles study of quantum size effects in ultrathin Pb-Bi metal alloy films

机译:超薄Pb-Bi金属合金薄膜中量子尺寸效应的第一性原理研究

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摘要

Using first-principles calculations within density-functional theory (DPT), we investigate the effect of Bi doping in ultrathin Pb(111) films on tuning the quantum size effects (QSEs) of random metal alloy films. Our results show that the QSE of Pb films, as manifested by the oscillatory surface energy, work function, interlayer spacing, and stability with film thickness, are robust against the introduction of random scattering centers doped in the films. Specifically, the stability and the work function of the ultrathin random-alloy films exhibit obvious quantum oscillations up to ~20% Bi doping. The periodicity of the beating pattern of QSE oscillations can be tuned via the concentration of the doped Bi atoms through changing the Fermi wave vector. For Pb_(0.89)Bi_(0.11) alloy films, the role of the substrates of Si(111) and Ge(111) is also studied and the results are consistent with our recent experimental studies.
机译:使用密度泛函理论(DPT)中的第一性原理计算,我们研究了Bi掺杂在超薄Pb(111)薄膜中对调整随机金属合金薄膜的量子尺寸效应(QSE)的影响。我们的结果表明,Pb薄膜的QSE表现为振荡表面能,功函,层间间距和薄膜厚度稳定性,对引入薄膜中掺杂的随机散射中心具有较强的抵抗力。具体而言,超薄无规合金薄膜的稳定性和功函在Bi掺杂量高达20%时表现出明显的量子振荡。可以通过改变费米波矢量通过掺杂Bi原子的浓度来调节QSE振荡的跳动模式的周期性。对于Pb_(0.89)Bi_(0.11)合金膜,还研究了Si(111)和Ge(111)衬底的作用,其结果与我们最近的实验研究一致。

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  • 来源
    《Physical review》 |2010年第24期|P.245425.1-245425.9|共9页
  • 作者单位

    School of Physics and Engineering, Zhengzhou University, Zhengzhou, Henan 450052, China Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA;

    rnDepartment of Optical Science and Engineering and Key Laboratory of Advanced Photonic Materials and Devices, Fudan University,Shanghai 200433, China;

    rnSchool of Physics and Engineering, Zhengzhou University, Zhengzhou, Henan 450052, China;

    rnSchool of Physics and Engineering, Zhengzhou University, Zhengzhou, Henan 450052, China;

    rnDepartment of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee 37996, USA Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA;

    rnMaterials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA Department of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee 37996, USA ICQD, University of Science and Technology of China, Hefei, Anhui 230026, China;

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  • 正文语种 eng
  • 中图分类
  • 关键词

    thin film structure and morphology; quantum wells; total energy and cohesive energy calculations;

    机译:薄膜的结构和形态;量子阱总能量和内聚能计算;

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