- Access by Xinjiang University
Ab initio self-consistent-field method using linear combinations of atomic orbitals for the calculation of surface states of three-dimensional crystals
Phys. Rev. B 17, 1663 – Published 15 February, 1978
DOI: https://doi.org/10.1103/PhysRevB.17.1663
Abstract
The resolvent method developed previously for the ab initio self-consistent-field linear-combination-of-atomic-orbitals (SCF LCAO) treatment of a cluster of impurities imbedded in a one-dimensional periodic polymer has been applied to the end of a semi-infinite linear chain. Generalizing the expressions obtained to the case when the chain is periodically repeated in the other two dimensions a method has been worked out for the ab initio SCF LCAO computation of the surface and chemisorption states of a three-dimensional semi-infinite crystal. The matrix equations derived seem rather suitable to immediate numerical applications.
References (18)
- J. Ladik and M. Seel, Phys. Rev. B 13, 5338 (1976)
- G. F. Koster and J. C. Slater, Phys. Rev. 96, 1208 (1954)
- M. Kertész and G. Biczó, in Proceeding on Computers in Chemical Research and Education, edited by D. Hadz̆i (Ljubljana, 1973), p. 4159
Omitted endnote
- J. Koutecky, Adv. Chem. Phys. 9, 85 (1965)
Omitted endnote
- J. Hosen and R. Kopelman, J. Chem. Phys. 61, 330 (1974)
- H. Ueba and S. Ichimura, J. Phys. Soc. Jpn. 41, 1974 (1976) ibid.42, 355 (1977)
- P. W. Anderson, Phys. Rev. 124, 41 (1961)
- T. B. Grimley, Proc. Phys. Soc. Lond. 90, 751 (1966) ibid.92, 776 (1967) Ber. Bunsen. Ges. 75, 1003 (1971) M. J. Kelly, Surf. Sci. 43, 587 (1974)
- A. van der Avoird, S. P. Liebmann, and J. M. Fassaert, Phys. Rev. B 10, 1230 (1974)
- J. Koutecký, Progr. Surf. and Membr. Sci. 11, 1 (1976)
- G. Del Re, J. Ladik, and G. Biczó, Phys. Rev. 155, 997 (1967)
Omitted endnote
Omitted endnote
- J. Ladik, in Electronic Structure of Polymers and Molecular Crystals, edited by J.-M. André and J. Ladik (Plenum, New York, 1975), p. 23
Omitted endnote