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SlaterKosterOnsiteParameters |  |
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SlaterKosterOnsiteParameters — Class for representing the parameters that determine the onsite parameters of a slater koster basis.
Construction of the onsite parameters of a slater koster basis set.
The PeriodicTable element associated with the basis set.
Type: PeriodicTableElement
Default:
None
The angular momenta of each shell
Type: list(int,...)
Default:
None
The initial occupation of the basis orbitals.
Type: list(float,...)
Default:
None
The method used for setting up the initial occupation.
Type: SphericalSymmetric | Anisotropic.
Default:
SphericalSymmetric
The ionization potential for each shell
Type: PhysicalQuantity of type energy
Default:
None
Type: PhysicalQuantity of type energy
Default:
None
The on-site spin-split values.
Type: PhysicalQuantity of type energy.
Default:
None
The number of valence electrons used to determine the neutral state.
Type: int > 0
Default:
None
A SlaterKosterOnsiteParameters object provides the following methods:
This object supports cloning. See the section called “Cloning of ATK Python objects”.
angularMomenta(): The angular momenta of the shells
element(): Return the element of the basis set.
fillingMethod(): The method using for filling the orbitals
ionizationPotential(): Return the ionization potential of the basis set.
numberOfValenceElectrons(): Return the sum of the occupations.
occupations(): The occupations associated with the orbitals.
onsiteHartreeShift(): Return the on-site Hartree shift of the basis set.
onsiteSpinSplit(): Return the on-site spin split value of the basis set.
Define the onsite parameters for an sps* tight-binding model of silicon.
si_onsite = SlaterKosterOnsiteParameters(element = Silicon,
angular_momenta = [0,1,0],
occupations = [2,2,0],
ionization_potential = [-4.545, 1.715, 6.6850]*eV,
onsite_hartree_shift = 0.0*eV)
The SlaterKosterOnsiteParameters is used to define the onsite parameters in a SlaterKosterTable.
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| Kerker |
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PairPotential |