# ------------------------------------------------------------- # Left electrode # ------------------------------------------------------------- # 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, 5.4306]*Angstrom left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements left_electrode_elements = [Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon] # Define coordinates left_electrode_coordinates = [[ 0. , 0. , 0.678825], [ 2.7153 , 2.7153 , 0.678825], [ 1.35765 , 1.35765 , 2.036475], [ 4.07295 , 4.07295 , 2.036475], [ 2.7153 , 0. , 3.394125], [ 0. , 2.7153 , 3.394125], [ 4.07295 , 1.35765 , 4.751775], [ 1.35765 , 4.07295 , 4.751775]]*Angstrom # Set up configuration left_electrode = BulkConfiguration( bravais_lattice=left_electrode_lattice, elements=left_electrode_elements, cartesian_coordinates=left_electrode_coordinates ) # ------------------------------------------------------------- # Right electrode # ------------------------------------------------------------- # 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, 5.4306]*Angstrom right_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements right_electrode_elements = [Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon] # Define coordinates right_electrode_coordinates = [[ 0. , 0. , 0.678825], [ 2.7153 , 2.7153 , 0.678825], [ 1.35765 , 1.35765 , 2.036475], [ 4.07295 , 4.07295 , 2.036475], [ 2.7153 , 0. , 3.394125], [ 0. , 2.7153 , 3.394125], [ 4.07295 , 1.35765 , 4.751775], [ 1.35765 , 4.07295 , 4.751775]]*Angstrom # Set up configuration right_electrode = BulkConfiguration( bravais_lattice=right_electrode_lattice, elements=right_electrode_elements, cartesian_coordinates=right_electrode_coordinates ) # ------------------------------------------------------------- # Central region # ------------------------------------------------------------- # 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, 21.7224]*Angstrom central_region_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements central_region_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, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon] # Define coordinates central_region_coordinates = [[ 0. , 0. , 0.678825], [ 2.7153 , 2.7153 , 0.678825], [ 1.35765 , 1.35765 , 2.036475], [ 4.07295 , 4.07295 , 2.036475], [ 2.7153 , 0. , 3.394125], [ 0. , 2.7153 , 3.394125], [ 4.07295 , 1.35765 , 4.751775], [ 1.35765 , 4.07295 , 4.751775], [ 0. , 0. , 6.109425], [ 2.7153 , 2.7153 , 6.109425], [ 1.35765 , 1.35765 , 7.467075], [ 4.07295 , 4.07295 , 7.467075], [ 2.7153 , 0. , 8.824725], [ 0. , 2.7153 , 8.824725], [ 4.07295 , 1.35765 , 10.182375], [ 1.35765 , 4.07295 , 10.182375], [ 0. , 0. , 11.540025], [ 2.7153 , 2.7153 , 11.540025], [ 1.35765 , 1.35765 , 12.897675], [ 4.07295 , 4.07295 , 12.897675], [ 2.7153 , 0. , 14.255325], [ 0. , 2.7153 , 14.255325], [ 4.07295 , 1.35765 , 15.612975], [ 1.35765 , 4.07295 , 15.612975], [ 0. , 0. , 16.970625], [ 2.7153 , 2.7153 , 16.970625], [ 1.35765 , 1.35765 , 18.328275], [ 4.07295 , 4.07295 , 18.328275], [ 2.7153 , 0. , 19.685925], [ 0. , 2.7153 , 19.685925], [ 4.07295 , 1.35765 , 21.043575], [ 1.35765 , 4.07295 , 21.043575]]*Angstrom # Set up configuration central_region = BulkConfiguration( bravais_lattice=central_region_lattice, elements=central_region_elements, cartesian_coordinates=central_region_coordinates ) device_configuration = DeviceConfiguration( central_region, [left_electrode, right_electrode] ) # ------------------------------------------------------------- # Calculator # ------------------------------------------------------------- potentialSet = StillingerWeber_Si_1985() calculator = TremoloXCalculator(parameters=potentialSet) device_configuration.setCalculator(calculator) device_configuration.update() # ------------------------------------------------------------- # Phonon transmission spectrum # ------------------------------------------------------------- phonon_transmission_spectrum = PhononTransmissionSpectrum( configuration=device_configuration, energies=numpy.linspace(0,0.5,101)*eV, qpoints=MonkhorstPackGrid(5,5), infinitesimal=1e-06*eV, self_energy_calculator=RecursionSelfEnergy(), ) nlsave('si_phonon_transmission.nc', phonon_transmission_spectrum)