First-principles pseudopotential calculations of alkali overlayer on GaAs(110) Article

Ow, KN, Wang, XW. (1995). First-principles pseudopotential calculations of alkali overlayer on GaAs(110) . SURFACE SCIENCE, 337(1-2), 109-117. 10.1016/0039-6028(95)00570-6

cited authors

  • Ow, KN; Wang, XW

authors

abstract

  • An ab initio pseudopotential density-functional study of Na, K, and Cs overlayers on GaAs(110) surface is presented. Significant reduction of model size is achieved by using hydrogen capping. Total energy and Hellmann-Feynman force are calculated and used to guide the searches for stable structures. Results on clean surface relaxation are in good agreement with other studies. The structure of alkali overlayers of Na, K, and Cs is studied. Adsorption sites as well as substrate relaxation are obtained. Fermi levels are calculated and surface band characteristics are analyzed to achieve better understandings of the structural and electronic properties of this important system. © 1995.

publication date

  • August 20, 1995

published in

Digital Object Identifier (DOI)

start page

  • 109

end page

  • 117

volume

  • 337

issue

  • 1-2