Phys. Rev. Lett. 54, 2627–2630 (1985)First-Principles Total-Energy Calculation for a Single Adatom on a CrystalReceived 11 April 1985; published in the issue dated 17 June 1985 The energy versus position of a single Si adatom on a two-dimensionally infinite Al(001) substrate is calculated. The only physical approximations made are the Born-Oppenheimer approximation and the use of a local exchange-correlation potential. Computed binding energies, force constants, and bond charges for two different bonding geometries confirm earlier more approximate calculations for the Si/Al adsorption system. © 1985 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.54.2627
DOI:
10.1103/PhysRevLett.54.2627
PACS:
71.45.Nt, 68.20.+t
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