First-principles pseudopotential calculations of passivated GaAs(001) surfaces Article

Ow, KN, Wang, X. (1996). First-principles pseudopotential calculations of passivated GaAs(001) surfaces . PHYSICAL REVIEW B, 54(24), 17661-17666. 10.1103/PhysRevB.54.17661

cited authors

  • Ow, KN; Wang, X

authors

abstract

  • An ab initio pseudopotential density-functional study of GaAs(001) surface passivated with sulfur is presented. A significant reduction of slab size is achieved by using hydrogen capping. Total energies and Hellmann-Feynman forces are calculated and used to guide the searches for stable structures. Results on sulfur monolayer coverage are in good agreement with other studies. Possible passivated 2×1 structure involving AsS or GaS dimers are investigated. The structural parameters are determined and the surface band characters are analyzed. The electronic structures show that some of the 2×1 structures studied have no surface states in the bulk gap and could be the important components of the passivated GaAs(001). © 1996 The American Physical Society.

publication date

  • January 1, 1996

published in

Digital Object Identifier (DOI)

start page

  • 17661

end page

  • 17666

volume

  • 54

issue

  • 24