tightbinder.modifiers.saturate_bonds#

saturate_bonds(system, onsite=0, vss=0, vsp=0, edge_atoms=None)[source]#

Routine to saturate dangling bonds in materials by adding hydrogen atoms which are connected to the atoms at the edge of the system. The new species corresponds to hydrogen atoms (or equivalently some species with only s orbitals). Note that the specified hopping will be mixed with the hoppings provided for the other species.

Parameters:

system (SlaterKoster) – SlaterKoster model to saturate
onsite (float) – Value of the onsite energy for H atoms.
vss (float) – Value of the SK amplitude for s-s orbitals. It will be mixed with the hopping of the species that participate.
vsp (float) – Value of the SK amplitude for s-p orbitals. It will be mixed with the hopping of the species that participate.
edge_atoms (list) – Optional list of atoms to which we connect the H atoms

Return type:

SlaterKoster

Returns:

Modified SlaterKoster object.