def __init__(self,
material,
):
miller_indices = (1,1,1)
crystal = BodyCenteredCubic(material)
Surface3D.__init__(self,
crystal=crystal,
miller_indices=miller_indices,
surface_cell=((1,0),(-1, 2)),
)
def __init__(self, symbol, initial_state=DEFAULT, parameters=DEFAULT):
surface = Diamond001(symbol=symbol)
extra_atoms = surface.extraAtoms("minimal_unit_cell")
extra_atoms = extra_atoms[:-2]
Surface3D.__init__(
self,
crystal=surface.crystal(),
miller_indices=surface.millerIndices(),
surface_cell=surface.surfaceCell(),
extra_atoms=extra_atoms,
initial_state=initial_state,
parameters=parameters,
)
def __init__(self, symbol, parameters=DEFAULT):
crystal = DiamondStructure(symbol=symbol)
surface = Surface3D(crystal=crystal, miller_indices=(0, 0, 1), surface_cell=[[2, 0], [0, 1]])
x_diff, height, h_height, h_add = self.SURFACE_RECONSTRUCTION[symbol]
a_diff = surface.change(np.array([x_diff, 0, 0]), to="minimal_unit_cell", fro="orth_surface")[0]
positions = np.array([[-a_diff / 2.0, 0, 1], [a_diff / 2.0, 0.0, 1]])
positions = surface.change(positions, fro="minimal_unit_cell", to="orth_surface")
positions[:, 2] = height
h_positions = positions + np.array([[-h_add, 0, h_height], [h_add, 0, h_height]])
positions = np.array(list(positions) + list(h_positions))
positions = surface.change(positions, to="minimal_unit_cell", fro="orth_surface")
extra_atoms = Atoms(crystal["symbol"] + "2H2", positions)
Surface3D.__init__(
self,
crystal=surface["crystal"],
miller_indices=surface["miller_indices"],
surface_cell=surface["surface_cell"],
extra_atoms=extra_atoms,
parameters=parameters,
)
