Ab initio study of the one-monolayer Sb/Ge (001) interface

Shaltaf R., ÇAKMAK M., Mete E., Srivastava G., Ellialtıoğlu S. Ş.

SURFACE SCIENCE, vol.566, pp.956-960, 2004 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 566
  • Publication Date: 2004
  • Doi Number: 10.1016/j.susc.2004.06.036
  • Journal Name: SURFACE SCIENCE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.956-960
  • Keywords: density functional calculations, surface electronic phenomena (work function, surface potential, surface states, etc.), chemisorption, surface stress, germanium, antimony, DIMERS
  • TED University Affiliated: No


The surface stress and energetics of the clean-, Sb-adsorbed-, and Sb-interdiffused-Ge(001) surfaces have been calculated using the ab initio density functional method. It is found that interdiffusion of Sb into deeper layers of Ge(001) leads to a more isotropic surface stress but corresponds to a higher total energy configuration. As a result of competition between stress relief and energy gain, the surface with all the Sb atoms adsorbed on the top of Ge(001) surface layer is predicted to have a less ordered geometry. (C) 2004 Elsevier B.V. All rights reserved.