modifyDoping¶

modifyDoping(configuration, tag, new_charge=None, new_doping_type=None, new_tag=None)¶

Modify the doping on a configuration.

Parameters:

configuration (AtomicConfiguration) – The configuration to dope.
tag (str) – The tag of the doping.
new_charge (float | None) – The new doping charge to apply. This value is interpreted as being in the unit e/atom.
new_doping_type (NType | PType | None) – The new doping type to apply to the tagged atoms.
new_tag (str | None) – The new tag to assign to the tagged atoms.

Usage Examples¶

Modify the doping charge, type and tag on the selection of atoms tagged ‘doping_0’.

# --- Setup a configuration ---
# Set up lattice
vector_a = [5.4306, 0.0, 0.0]*Angstrom
vector_b = [0.0, 5.4306, 0.0]*Angstrom
vector_c = [0.0, 0.0, 16.291800000000002]*Angstrom
lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
elements = [Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon,
            Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon,
            Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon,
            Silicon, Silicon, Silicon]

# Define coordinates
fractional_coordinates = [[ 0.            ,  0.            ,  0.            ],
                          [ 0.            ,  0.            ,  0.333333333333],
                          [ 0.            ,  0.            ,  0.666666666667],
                          [ 0.25          ,  0.25          ,  0.083333333333],
                          [ 0.25          ,  0.25          ,  0.416666666667],
                          [ 0.25          ,  0.25          ,  0.75          ],
                          [ 0.5           ,  0.5           ,  0.            ],
                          [ 0.5           ,  0.5           ,  0.333333333333],
                          [ 0.5           ,  0.5           ,  0.666666666667],
                          [ 0.75          ,  0.75          ,  0.083333333333],
                          [ 0.75          ,  0.75          ,  0.416666666667],
                          [ 0.75          ,  0.75          ,  0.75          ],
                          [ 0.5           ,  0.            ,  0.166666666667],
                          [ 0.5           ,  0.            ,  0.5           ],
                          [ 0.5           ,  0.            ,  0.833333333333],
                          [ 0.75          ,  0.25          ,  0.25          ],
                          [ 0.75          ,  0.25          ,  0.583333333333],
                          [ 0.75          ,  0.25          ,  0.916666666667],
                          [ 0.            ,  0.5           ,  0.166666666667],
                          [ 0.            ,  0.5           ,  0.5           ],
                          [ 0.            ,  0.5           ,  0.833333333333],
                          [ 0.25          ,  0.75          ,  0.25          ],
                          [ 0.25          ,  0.75          ,  0.583333333333],
                          [ 0.25          ,  0.75          ,  0.916666666667]]

# Set up configuration
bulk_configuration = BulkConfiguration(
    bravais_lattice=lattice,
    elements=elements,
    fractional_coordinates=fractional_coordinates
)

# Add external potential
external_potential = AtomicCompensationCharge()
bulk_configuration.setExternalPotential(external_potential)

# Make a selection of atoms to add doping to
selected_indices = numpy.array([2, 5, 8, 11, 14, 17, 20, 23])

# Add doping
addDoping(
    configuration=bulk_configuration,
    indices=selected_indices,
    charge=0.000200195107106,
    doping_type=N_type,
    tag='doping_0'
)

# --- Modify all aspects of the doping ---
modifyDoping(
    configuration=bulk_configuration,
    tag='doping_0',
    new_charge=0.000400390214212,
    new_doping_type=P_type,
    new_tag='my_doping'
)

modifyDoping_example.py