GROUP THEORY SYMBOL

GTTbSymbol3C

GTTbSymbol3C[ir1,row1,ir2,row2,qlp] constructs a name and a substitution rule from infromation on the irreducible representations ir{class -> TI} ;; ;; XMLElement[sub, {}, {1}] and ir{class -> TI} ;; ;; XMLElement[sub, {}, {2}] and the corresponding rows row1 and row2 for the vector . A substitution rule from a formal name to the name in the usual three-center form is also provided.

DetailsDetails

  • The orbitals are coded in the following way for both irreducible representations:
  • ir coderoworbital
    11s
    91x
    92z
    93y
    61x2-y2
    623z2-r2
    81xz
    82xy
    83yz
  • In this case the orbitals are basis functions of irreducible representations of Oh . The ir code corresponds to the number of the corresponding irreducible representation in the character table of oh
  • This approach has to be made more flexible in future.
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chpter 9.4.2
  • See also: R.F. Egorov, B.I. Reser, and V.P. Shirkovskii, Consistent treatment of Symmetry in the Tight Binding Approximation, phys.stat.sol. 26, 391 (1968)

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package:

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The second orbital is in all cases a s-orbital

s-s-interaction

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d-s-interaction

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p-s-interaction

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