GROUP THEORY SYMBOL

GTTbSymbol2C

GTTbSymbol2C[l<,l>,m,shell]
gives a symbol according to the nomenclature of the two-center approximation.

DetailsDetails

  • To describe the interaction of two atoms at sides and with orbital symmetry and the corresponding energy integrals are decomposed in two-center form.
  • The nomenclature of the two-center approximation was introduce by Slater and Koster.
  • The first angular momentum is smaller than to avoid apperence of parameters which differ only by a sign.
  • Furthermore holds.
  • If symbols for the on-site energies are generated.
  • The following option can be given:
  • GOTbBasis0Supresses superscripts with element names
  • See: J. C. Slater, G. F. Koster,Simplified LCAO method for the periodic potential problem, Phys. Ref. 94, 1498-1524 (1954)
  • A.V. Podolskiy, P. Vogl,Compact expression for the angular dependence of tight-binding Hamiltonian matrix elements, Phys. Rev. B 69, 233101 (2004)
  • W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 9.4

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package.

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Symbols for interaction of two wave functions.

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Symbols for interaction of two wave functions. Here the atoms belong to the next nearest neighbor shell.

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If an * orbital is involved, has to be used.

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GTTbSymbol2C generates also on-site parameters.

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Options  (1)Options  (1)

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