GOTbLattice

GOTbLattice is an option to provide detailed information for the construction of tight-binding Hamiltonians from the shell construction, if more than one atom is present in the basis.

Details and Options

  • The option provides information about the interactions taken into account in the construction of a tight-binding Hamiltonian. It is given as a list of the structure:
  • {interaction1, interaction2,...}
  • consisting of sublists of the form:
  • {"atom1,atom2",{shell1,shell2,...}}
  • If equivalent atoms appear in the basis GOTbEquivalence has to be set to False in the cluster construction with GTCluster.
  • The procedure to consider equivalent atoms in the basis as inequivalent and to construct rules to make them equivalent in the final Hamiltonian again is necessary to construct the Hamiltonian first and to keep the tight-binding parameter sets small, i.e. in BaTiO3 is only one "Ba,O" interaction and not three different ones ("Ba,O1","Ba,O2","Ba,O3").

Examples

Basic Examples  (3)

Install crystal structures

GaAs  (1)

GaAs crystallizes in the zinc blende structure.

Customize for GaAs

Construct the cluster

Information about basis and shells

Construction of the shells

Only the nearest neighbor interaction between Ga and As is taken into account. Ga-Ga and As-As interactions are not included, i.e., the Ga-Ga and As-As blocks in the Hamiltonian only contain on-site energies.

BaTiO3  (1)

Load the structure for BTO

BTO contains three equivalent O atoms. They will be set inequivalent for the cluster construction.

Information about the basis and shells

Three shells will be considered for each basis atom.

We aim to construct a Hamiltonian for BTO, only containing the interactions of Ti and O atoms.