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### Topics - Chem_Prakash

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1
##### General Questions and Answers / Curie temperature
« on: April 22, 2022, 09:27 »
I want calculate Curie temperature of a magnetic material using QuantumATK 2018.06. I have tried for the calculation as described in tutorial using the given script. But the calculation ended with an attribute error. The script and the log file are attached herewith, please help me with correct script for my version of ATK. Thanks in advance

Scrpirt:

import pylab

filename = 'B2_7GNR_dos_HE.hdf5'

# Calculate the Curie temperature within the mean field approximation (MFA).
T_C_MFA = heisenberg_exchange.curieTemperature()

# Calculate the Curie temperature within the random phase approximation (RPA)
# using default q-grid (not converged).
T_C_RPA = heisenberg_exchange.curieTemperatureRPA()

# Setup a list with number of q-points in each direction.
number_of_qpoints = numpy.array([10, 20, 30, 40])
T_C_RPA_q_grid = []

# Calculate the Curie temperature for increasing grid sizes.
for nq in number_of_qpoints:
q_grid = MonkhorstPackGrid(nq, nq, nq)
T_C_RPA_q_grid.append(heisenberg_exchange.curieTemperatureRPA(q_grid=q_grid).inUnitsOf(Kelvin))

# Make a linear fit to 1/nq vs. T_C
fit = numpy.polyfit(1/number_of_qpoints, T_C_RPA_q_grid, 1)

# Evaluate the fit at 1/nq = 0 corresponding to infinite number of q-points.
T_C_RPA_extrapolate = numpy.polyval(fit, 0) * Kelvin

# Print the results
nlprint('-------------------------------------------------')
nlprint('Curie temperature:')
nlprint('-------------------------------------------------')
nlprint('MFA                                  : {: .1f}'.format(T_C_MFA))
nlprint('RPA (default q-grid)                 : {: .1f}'.format(T_C_RPA))
nlprint('RPA (extrapolate to infinite q-grid) : {: .1f}'.format(T_C_RPA_extrapolate))
nlprint('-------------------------------------------------')

# Plot the data and linear fit
pylab.figure()
pylab.plot(1/number_of_qpoints, T_C_RPA_q_grid, 'ro', label='Data')
pylab.plot([0, 0.12], numpy.polyval(fit, [0, 0.12]), 'k-', label='Fit')
pylab.xlabel('\$1/n_q\$')
pylab.ylabel('Curie temperature (K)')
pylab.legend(loc=0)
pylab.show()

log file:

+------------------------------------------------------------------------------+
|                                                                              |
| QuantumATK 2018.06-SP1-1[Build 3f8f0aa]                                      |
|                                                                              |
+------------------------------------------------------------------------------+
Traceback (most recent call last):
File "curie_temperature.py", line 9, in <module>
T_C_MFA = heisenberg_exchange.curieTemperature()
AttributeError: 'HeisenbergExchange' object has no attribute 'curieTemperature'

2
##### Scripts, Tutorials and Applications / Spin dependent Seebeck effect applying thermal bias
« on: April 21, 2022, 08:48 »
Hello, I want to calculate parameters for spin dependent thermoelectric figure of merit under thermal bias for device. Currently I am using QuantumATK 2018.06. I wish to get a script or a method for the calculations. Thanks in advance.

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