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学科主题: 物理化学
题名: Revisiting electronic and atomic structures of ultrathin Pb film
作者: Ceng ZH(曾振华) ;  Li GL(李国岭) ;  Li WX(李微雪)
会议名称: 2nd US-China partnership workshop on surface science and heterogeneous catalysis
会议日期: 2009-6-14
出版日期: 2009-06-14
会议地点: 中国
通讯作者: Wei-Xue li
部门归属: 五室
主办者: PIRE-ECCI
摘要: For the investigations of quantum size effect (QSE), ultrathin Pb film on Si(111) surface served as a prototype system. Extensive experimental and theoretical works shows that physical and chemical properties of Pb film can be modulated by QWS. Surprisingly, for decades, Pb/Si(111) films are taken to be (111)-oriented fcc films for granted. Theoretically, the spin-orbit coupling (SOC), which could be profound for heavy elements such as Pb, was thought to be less important at least for the QSE of the ultrathin Pb film. In this work, we investigated the effect of SOC on the electronic structures of fcc Pb(111) and hcp Pb(0001) stacking ultrathin film using density functional theory calculations. It was found that SOC has significant influence on the band structure and structure sensitive with respect to the stacking of Pb layer. For fcc Pb(111) film, the SOC induced band splitting is mainly around K point at the energy below the Fermi energy. While for hcp(0001) film, the SOC induced splitting takes places along M direction and crosses the Fermi energy, which leads to significant variation of corresponding Fermi surface (FS). The calculated hcp(0001) FS agrees excellently with FS measured from the state of the art synchrotron on Pb/Si(111). This indicates that epitaxially grown ultrathin Pb film is hcp(0001) like, instead of the fcc(111) structure as thought so far. Further theoretical studies indicates that the fcc(111) and hcp(0001) film presents many similar QSE in term of the even-odd oscillation on work function, density of states and surface layer relaxation etc. However, the preliminary study indicates that fcc(111) and hcp(0001) Pb film have distinct electron-phonon coupling, which closely relates with FS and stacking of Pb layers. The present works call for the reexamination of the ultrathin Pb film.
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/113902
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Ceng ZH,Li GL,Li WX. Revisiting electronic and atomic structures of ultrathin Pb film[C]. 见:2nd US-China partnership workshop on surface science and heterogeneous catalysis. 中国. 2009-6-14.
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