First-principles study of quantum size effects in ultrathin Pb-Bi metal alloy films
- Zhengzhou University, China
- Fudan University, China
- ORNL
Using first-principles calculations within density-functional theory (DFT), 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 {approx}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{sub 0.89}Bi{sub 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.
- Research Organization:
- Oak Ridge National Laboratory (ORNL)
- Sponsoring Organization:
- SC USDOE - Office of Science (SC)
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1000901
- Journal Information:
- Physical Review B, Journal Name: Physical Review B Journal Issue: 24 Vol. 81; ISSN 1098-0121; ISSN 1550-235X
- Country of Publication:
- United States
- Language:
- English
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