Phys. Rev. Lett. 68, 1351–1354 (1992)Ab initio total-energy calculations for extremely large systems: Application to the Takayanagi reconstruction of Si(111)Received 8 November 1991; published in the issue dated 2 March 1992 We have implemented a set of total-energy pseudopotential codes on a parallel computer which allows calculations to be performed for systems containing many hundreds of atoms in the unit cell. Using these codes, we have calculated the total energies and structures of the 3×3, 5×5, and 7×7 Takayanagi reconstructions of the (111) surface of silicon. We find that the 7×7 structure minimizes the surface energy and observe structural trends across the series which can be correlated with the degree of charge transfer between the dangling bonds on the adatoms and rest atoms. © 1992 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.68.1351
DOI:
10.1103/PhysRevLett.68.1351
PACS:
68.35.-p, 31.20.-d, 71.45.Nt
See AlsoComment: M. Needels, Comment on ‘‘Ab initio total-energy calculations for extremely large systems: Application to the Takayanagi reconstruction of Si(111)’’, Phys. Rev. Lett. 71, 3612 (1993). Reply: I. Stich, M. C. Payne, R. D. King-Smith, J-S. Lin, L. J. Clarke, K. D. Brommer, J. D. Joannopoulos, and B. E. Larson, Stich et al. reply, Phys. Rev. Lett. 71, 3613 (1993). |
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