Physics – Condensed Matter – Materials Science
Scientific paper
1997-10-28
Physics
Condensed Matter
Materials Science
10 pages, 6 figures, Submitted to Phys. Rev. B, Other related publications can be found at http://www.rz-berlin.mpg.de/th/pape
Scientific paper
10.1103/PhysRevB.58.1392
We have performed total-energy density-functional calculations using first-principles pseudopotentials to determine the atomic and electronic structure of neutral surface and subsurface vacancies at the GaP(110) surface. The cation as well as the anion surface vacancy show a pronounced inward relaxation of the three nearest neighbor atoms towards the vacancy while the surface point-group symmetry is maintained. For both types of vacancies we find a singly occupied level at mid gap. Subsurface vacancies below the second layer display essentially the same properties as bulk defects. Our results for vacancies in the second layer show features not observed for either surface or bulk vacancies: Large relaxations occur and both defects are unstable against the formation of antisite vacancy complexes. Simulating scanning tunneling microscope pictures of the different vacancies we find excellent agreement with experimental data for the surface vacancies and predict the signatures of subsurface vacancies.
Kley Alexander
Neugebauer Joerg
Scheffler Marc
Schwarz Gerhard
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