# ------------------------------------------------------------- # Two-probe Configuration # ------------------------------------------------------------- # ------------------------------------------------------------- # Left Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [3.80199984562, 0.0, 0.0]*Angstrom vector_b = [0.0, 3.80199984562, 0.0]*Angstrom vector_c = [0.0, 0.0, 10.7536794916]*Angstrom left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements left_electrode_elements = [Nickel, Silicon, Silicon, Nickel, Silicon, Silicon, Nickel, Silicon, Silicon, Nickel, Silicon, Silicon] # Define coordinates left_electrode_coordinates = [[ 0. , 1.90099992, 0.67212548], [ 0. , 0. , 2.01633541], [ 1.90099992, 1.90099992, 2.01633541], [ 1.90099992, 0. , 3.36054535], [ 0. , 0. , 4.70475529], [ 1.90099992, 1.90099992, 4.70475529], [ 0. , 1.90099992, 6.04896522], [ 0. , 0. , 7.39317516], [ 1.90099992, 1.90099992, 7.39317516], [ 1.90099992, 0. , 8.7373851 ], [ 0. , 0. , 10.08159503], [ 1.90099992, 1.90099992, 10.08159503]]*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 = [3.80199984562, 0.0, 0.0]*Angstrom vector_b = [0.0, 3.80199984562, 0.0]*Angstrom vector_c = [0.0, 0.0, 10.8127487924]*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. , 1.90099992, 0.67613834], [ 1.90099992, 1.90099992, 2.02773194], [ 1.90099992, 0. , 3.37932554], [ 0. , 0. , 4.73091914], [ 0. , 1.90099992, 6.08251274], [ 1.90099992, 1.90099992, 7.43410634], [ 1.90099992, 0. , 8.78569994], [ 0. , 0. , 10.13729354]]*Angstrom # Set up configuration right_electrode = BulkConfiguration( bravais_lattice=right_electrode_lattice, elements=right_electrode_elements, cartesian_coordinates=right_electrode_coordinates ) # Add tags right_electrode.addTags('doping_central_region') # Add external potential external_potential = AtomicCompensationCharge([ ('doping_central_region', 0.000195375596127) ]) right_electrode.setExternalPotential(external_potential) # ------------------------------------------------------------- # Central Region # ------------------------------------------------------------- # Set up lattice vector_a = [3.80199984562, 0.0, 0.0]*Angstrom vector_b = [0.0, 3.80199984562, 0.0]*Angstrom vector_c = [0.0, 0.0, 118.895934257]*Angstrom central_region_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements central_region_elements = [Nickel, Silicon, Silicon, Nickel, Silicon, Silicon, Nickel, Silicon, Silicon, Nickel, Silicon, Silicon, Nickel, Silicon, Silicon, Nickel, Silicon, Silicon, Nickel, Silicon, Silicon, Nickel, Silicon, Silicon, Nickel, Silicon, Silicon, Nickel, 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, 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, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon] # Define coordinates central_region_coordinates = [[ 0. , 1.90099992, 0.67212548], [ 0. , 0. , 2.01633541], [ 1.90099992, 1.90099992, 2.01633541], [ 1.90099992, 0. , 3.36054535], [ 0. , 0. , 4.70475529], [ 1.90099992, 1.90099992, 4.70475529], [ 0. , 1.90099992, 6.04896522], [ 0. , 0. , 7.39317516], [ 1.90099992, 1.90099992, 7.39317516], [ 1.90099992, 0. , 8.7373851 ], [ 0. , 0. , 10.08159503], [ 1.90099992, 1.90099992, 10.08159503], [ 0. , 1.90099992, 11.42580497], [ 0. , 0. , 12.7700149 ], [ 1.90099992, 1.90099992, 12.7700149 ], [ 1.90099992, 0. , 14.11422484], [ 0. , 0. , 15.45843478], [ 1.90099992, 1.90099992, 15.45843478], [ 0. , 1.90099992, 16.80264471], [ 0. , 0. , 18.14685465], [ 1.90099992, 1.90099992, 18.14685465], [ 1.90099992, 0. , 19.49106459], [ 0. , 0. , 20.83527452], [ 1.90099992, 1.90099992, 20.83527452], [ 0. , 1.90099992, 22.17812886], [ 1.90099992, 1.90099992, 23.51780015], [ 0. , 0. , 23.53474465], [ 1.90099992, 0. , 24.90825101], [ 1.90099992, 1.90099992, 26.15075569], [ 0. , 0. , 26.35462319], [ 0. , 1.90099992, 27.81524587], [ 1.90099992, 1.90099992, 29.15730893], [ 1.90099992, 0. , 30.46227056], [ 0. , 0. , 31.76819061], [ 0. , 1.90099992, 33.07008226], [ 1.90099992, 1.90099992, 34.42167586], [ 1.90099992, 0. , 35.77326946], [ 0. , 0. , 37.12486306], [ 0. , 1.90099992, 38.47645666], [ 1.90099992, 1.90099992, 39.82805026], [ 1.90099992, 0. , 41.17964386], [ 0. , 0. , 42.53123746], [ 0. , 1.90099992, 43.88283105], [ 1.90099992, 1.90099992, 45.23442465], [ 1.90099992, 0. , 46.58601825], [ 0. , 0. , 47.93761185], [ 0. , 1.90099992, 49.28920545], [ 1.90099992, 1.90099992, 50.64079905], [ 1.90099992, 0. , 51.99239265], [ 0. , 0. , 53.34398625], [ 0. , 1.90099992, 54.69557984], [ 1.90099992, 1.90099992, 56.04717344], [ 1.90099992, 0. , 57.39876704], [ 0. , 0. , 58.75036064], [ 0. , 1.90099992, 60.10195424], [ 1.90099992, 1.90099992, 61.45354784], [ 1.90099992, 0. , 62.80514144], [ 0. , 0. , 64.15673504], [ 0. , 1.90099992, 65.50832863], [ 1.90099992, 1.90099992, 66.85992223], [ 1.90099992, 0. , 68.21151583], [ 0. , 0. , 69.56310943], [ 0. , 1.90099992, 70.91470303], [ 1.90099992, 1.90099992, 72.26629663], [ 1.90099992, 0. , 73.61789023], [ 0. , 0. , 74.96948383], [ 0. , 1.90099992, 76.32107742], [ 1.90099992, 1.90099992, 77.67267102], [ 1.90099992, 0. , 79.02426462], [ 0. , 0. , 80.37585822], [ 0. , 1.90099992, 81.72745182], [ 1.90099992, 1.90099992, 83.07904542], [ 1.90099992, 0. , 84.43063902], [ 0. , 0. , 85.78223262], [ 0. , 1.90099992, 87.13382622], [ 1.90099992, 1.90099992, 88.48541982], [ 1.90099992, 0. , 89.83701342], [ 0. , 0. , 91.18860702], [ 0. , 1.90099992, 92.54020062], [ 1.90099992, 1.90099992, 93.89179422], [ 1.90099992, 0. , 95.24338782], [ 0. , 0. , 96.59498142], [ 0. , 1.90099992, 97.94657501], [ 1.90099992, 1.90099992, 99.29816861], [ 1.90099992, 0. , 100.64976221], [ 0. , 0. , 102.00135581], [ 0. , 1.90099992, 103.35294941], [ 1.90099992, 1.90099992, 104.70454301], [ 1.90099992, 0. , 106.05613661], [ 0. , 0. , 107.40773021], [ 0. , 1.90099992, 108.7593238 ], [ 1.90099992, 1.90099992, 110.1109174 ], [ 1.90099992, 0. , 111.462511 ], [ 0. , 0. , 112.8141046 ], [ 0. , 1.90099992, 114.1656982 ], [ 1.90099992, 1.90099992, 115.5172918 ], [ 1.90099992, 0. , 116.8688854 ], [ 0. , 0. , 118.220479 ]]*Angstrom # Set up configuration central_region = BulkConfiguration( bravais_lattice=central_region_lattice, elements=central_region_elements, cartesian_coordinates=central_region_coordinates ) # Add tags central_region.addTags('doping_central_region', [31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97]) # Add external potential external_potential = AtomicCompensationCharge([ ('doping_central_region', 0.000195375596127) ]) central_region.setExternalPotential(external_potential) device_configuration = DeviceConfiguration( central_region, [left_electrode, right_electrode] ) # ------------------------------------------------------------- # Calculator # ------------------------------------------------------------- #---------------------------------------- # Basis Set #---------------------------------------- basis_set = [ LDABasis.Silicon_SingleZetaPolarized, LDABasis.Nickel_SingleZetaPolarized, ] #---------------------------------------- # Exchange-Correlation #---------------------------------------- exchange_correlation = MGGA.TB09LDA(c=1.09368541059162) #---------------------------------------- # Numerical Accuracy Settings #---------------------------------------- left_electrode_numerical_accuracy_parameters = NumericalAccuracyParameters( k_point_sampling=(5, 5, 200), ) right_electrode_numerical_accuracy_parameters = NumericalAccuracyParameters( k_point_sampling=(5, 5, 200), ) device_numerical_accuracy_parameters = NumericalAccuracyParameters( k_point_sampling=(5, 5, 200), ) #---------------------------------------- # Poisson Solver Settings #---------------------------------------- left_electrode_poisson_solver = FastFourier2DSolver( boundary_conditions=[[PeriodicBoundaryCondition,PeriodicBoundaryCondition], [PeriodicBoundaryCondition,PeriodicBoundaryCondition], [PeriodicBoundaryCondition,PeriodicBoundaryCondition]] ) right_electrode_poisson_solver = FastFourier2DSolver( boundary_conditions=[[PeriodicBoundaryCondition,PeriodicBoundaryCondition], [PeriodicBoundaryCondition,PeriodicBoundaryCondition], [PeriodicBoundaryCondition,PeriodicBoundaryCondition]] ) #---------------------------------------- # Electrode Calculators #---------------------------------------- left_electrode_calculator = LCAOCalculator( basis_set=basis_set, exchange_correlation=exchange_correlation, numerical_accuracy_parameters=left_electrode_numerical_accuracy_parameters, poisson_solver=left_electrode_poisson_solver, ) right_electrode_calculator = LCAOCalculator( basis_set=basis_set, exchange_correlation=exchange_correlation, numerical_accuracy_parameters=right_electrode_numerical_accuracy_parameters, poisson_solver=right_electrode_poisson_solver, ) #---------------------------------------- # Device Calculator #---------------------------------------- calculator = DeviceLCAOCalculator( basis_set=basis_set, exchange_correlation=exchange_correlation, numerical_accuracy_parameters=device_numerical_accuracy_parameters, electrode_calculators= [left_electrode_calculator, right_electrode_calculator], ) device_configuration.setCalculator(calculator) nlprint(device_configuration) device_configuration.update() nlsave('long_ndoped_e19_ivcurve.nc', device_configuration) # ------------------------------------------------------------- # IV Curve # ------------------------------------------------------------- biases = [0.000000, -0.050000, -0.100000, -0.150000, -0.200000, -0.250000, -0.300000, 0.050000, 0.100000, 0.150000, 0.200000, 0.250000, 0.300000]*Volt iv_curve = IVCurve( configuration=device_configuration, biases=biases, energies=numpy.linspace(-0.5,0.5,201)*eV, kpoints=MonkhorstPackGrid(13,13), self_energy_calculator=RecursionSelfEnergy(), energy_zero_parameter=AverageFermiLevel, infinitesimal=1e-06*eV, selfconsistent_configurations_filename="ivcurve_selfconsistent_configurations_ndoped_e19.nc", ) nlsave('long_ndoped_e19_ivcurve.nc', iv_curve) nlprint(iv_curve)