Abstract
The extended rigorous cellular method is derived in a form which allows different kinds of boundary conditions for the wave function. Within the resulting computing scheme it is possible to calculate the electronic structure of crystals with and without a surface, of molecular clusters and of solid films on the basis of local potentials. The method works both for metals and semiconductors and can easily be modified to include relativistic effects. Results of the two-dimensional band structure for (001) films of lithium, copper, palladium and tungsten consisting of one or three layers are presented.
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References
Slater, J.C.: Phys. Rev.81, 385 (1951)
Kohn, W., Sham, L.J.: Phys. Rev.140, A 1133 (1965)
v. Barth, U., Hedin, L.: J. Phys. C5, 1629 (1972)
Grimley, T.B.: Molecular Processes on Solid Surfaces, ed. Drauglis, E., New York: McGraw-Hill 1969
Roesch, N.: Electrons in Finite and Infinite Structures, ed. Phariseau, P., New York-London: Plenum Press 1976
Grimley, T.B.: Dynamic Aspects of Surface Physics, Intern. School of Physics “Enrico Fermi”, Varenna, 58th Course, 1973
Brunn, W., Fritsche, L., Hermann, K.: Int. J. Quantum Chem. S8, 483 (1974)
Grimley, T.B., Mola, E.E.: J. Phys. C9, 3437 (1976)
Hermann, K.: Proc. 7th Intern. Vac. Congress, p. 943, Vienna 1977
Hermann, K., Bagus. P.S.: IBM Research Rep. RJ 1841 (1976), Phys. Rev. B16, 4195 (1977)
Grimley, T.B., Pisani, C.: J. Phys. C7, 2831 (1974)
Appelbaum, J.A., Hamann, D.R.: Rev. Mod. Phys.48, 479 (1976)
Kasowski, R.V.: Phys. Rev. B14, 3398 (1976)
Caruthers, E., Dempsey, D.G., Kleinman, L.: Phys. Rev. B14, 288 (1976)
Cohen, M.L., Schlüter, M., Chelikowsky, J.R., Louie, S.G.: Phys. Rev. B12, 5575 (1975)
For a review see: Forstmann, F.: Photoemission from Surfaces, ed. Feuerbacher, B., Fitton, B., Willis, R.F.: Wiley 1977 and ref. 12
Altmann, S.L.: Orbital Theories of Molecules and Solids, ed. March, N.H., p. 30, Oxford: Clarendon Press 1974
Fritsche, L., Rafat, M.: Int. J. Quantum Chem. S8, 457 (1974)
Fritsche, L., Rafat, M.: Lecture Notes in Physics34, 97 (1975)
Wegener, W., Fritsche, L.: Phys. Stat. Sol. b78, 585 (1976)
Glötzel, D., Fritsche, L.: Phys. Stat. Sol. b79, 85 (1977)
Stefanowski, K.: Selfconsistent Bandstructure of Si and Ge, private communication
Andersen, O.K.: Phys. Rev. B12, 3060 (1975)
Gunnarsson, O., Harris, J., Jones, R.O.: Phys. Rev. B15, 3027 (1977)
Williams, A.R., Hu, S.M., Jepsen, D.W.: Computational Methods in Band Theory, ed. Marcus, P.M., Janak, J.F., Williams, A.R., p. 157, New York-London: Plenum Press 1971
Mattheiss, L.F., Wood, H.J., Switendick, A.C.: Methods in Computational Physics, Vol. 8, p. 63, New York: Academic Press 1968
Gunnarsson, O., Lundquist, B.I.: Phys. Rev. B13, 4274 (1976)
Wood, G.W., Pratt, J.H.: Phys. Rev.107, 995 (1957)
Koelling, D.D., Harmon, P.N.: J. Phys. C10, 3107 (1977)
Williams, A.R. v. Morgan, J.W.: J. Phys. C7, 38 (1974)
Glötzel, D.: Thesis, TU Clausthal 1976
Keller, J.: J. Phys. C4, L 85 (1971)
Liberman, D.A., Cromer, D.T., Waber, T.T.: Comp. Phys. Comm.2, 107 (1971)
Appelbaum, J.A., Hamann, D.R.: Phys. Rev. B10, 559 (1974)
Forstmann, F., Pendry, J.B.: Z. Physik235, 75 (1970)
Alldredge, G.P., Kleinman, L.: Phys. Rev. B10, 559 (1974)
Rudge, W.E.: Phys. Rev.181, 1024 (1969)
Kar, N., Soven, P.: Phys. Rev. B11, 3761 (1975)
Kasowski, R.V.: Phys. Rev. Letters32, 83 (1974)
Cooper, B.R.: Phys. Rev. Letters30, 1316 (1973)
Kasowski, R.V.: Solid State Commun.17, 179 (1975)
Smith, N.V., Mattheiss, L.F.: Phys. Rev. Letters37, 1494 (1976)
Bisi, O., Calandra, C., Flaviani, P., Manghi, F.: Solid State Commun.21, 121 (1977)
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Noffke, J., Brunn, W. & Hermann, K. The extended rigorous cellular method: Theory and applications to thin films. Z Physik B 29, 353–360 (1978). https://doi.org/10.1007/BF01324033
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DOI: https://doi.org/10.1007/BF01324033