GROUP THEORY SYMBOL

GOBondCharges

GOBondCharges
is an option to decide if bond charges should be used in the construction of the plane wave Hamiltonian.

DetailsDetails

  • A pile-up of charge is found experimentally in the covalent bond directions. The bond charges in the model take care of this effect.
  • Typical values for GOBondCharges are:
  • Truethe bond charges are taken into account
    Falsethe bond charges are not considered
  • This option is used by: GTPwHamiltonian
  • See: G. Böhm, K. Unger, Selfconsistent Calculation of Disorder-Induced Corrections to the VCA band structures of and , phys. stat. sol. (b) 216, 961 (1999)