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dft_tools
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thermal cond. added to conductivity_and_seebeck

This commit is contained in:
leonid@cpht.polytechnique.fr 2018-04-27 12:14:50 +02:00
parent 78000328f1
commit 5e17d333ee
1 changed files with 15 additions and 2 deletions
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17
python/sumk_dft_tools.py
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@ -934,6 +934,9 @@ class SumkDFTTools(SumkDFT):
seebeck : dictionary of double
Seebeck coefficient in each direction. If zero is not present in Om_mesh the Seebeck coefficient is set to NaN.
kappa : dictionary of double.
thermal conductivity in each direction. If zero is not present in Om_mesh the thermal conductivity is set to NaN
"""
if not (mpi.is_master_node()):
@ -947,7 +950,10 @@ class SumkDFTTools(SumkDFT):
for direction in self.directions}
A1 = {direction: numpy.full((n_q,), numpy.nan)
for direction in self.directions}
A2 = {direction: numpy.full((n_q,), numpy.nan)
for direction in self.directions}
self.seebeck = {direction: numpy.nan for direction in self.directions}
self.kappa = {direction: numpy.nan for direction in self.directions}
self.optic_cond = {direction: numpy.full(
(n_q,), numpy.nan) for direction in self.directions}
@ -957,21 +963,28 @@ class SumkDFTTools(SumkDFT):
direction, iq=iq, n=0, beta=beta, method=method)
A1[direction][iq] = self.transport_coefficient(
direction, iq=iq, n=1, beta=beta, method=method)
A2[direction][iq] = self.transport_coefficient(
direction, iq=iq, n=2, beta=beta, method=method)
print "A_0 in direction %s for Omega = %.2f %e a.u." % (direction, self.Om_mesh[iq], A0[direction][iq])
print "A_1 in direction %s for Omega = %.2f %e a.u." % (direction, self.Om_mesh[iq], A1[direction][iq])
print "A_2 in direction %s for Omega = %.2f %e a.u." % (direction, self.Om_mesh[iq], A2[direction][iq])
if ~numpy.isnan(A1[direction][iq]):
# Seebeck is overwritten if there is more than one Omega =
# Seebeck and kappa are overwritten if there is more than one Omega =
# 0 in Om_mesh
self.seebeck[direction] = - \
A1[direction][iq] / A0[direction][iq] * 86.17
self.kappa[direction] = A2[direction][iq] - A1[direction][iq]*A1[direction][iq]/A0[direction][iq]
self.kappa[direction] *= 293178.0
self.optic_cond[direction] = beta * \
A0[direction] * 10700.0 / numpy.pi
for iq in xrange(n_q):
print "Conductivity in direction %s for Omega = %.2f %f x 10^4 Ohm^-1 cm^-1" % (direction, self.Om_mesh[iq], self.optic_cond[direction][iq])
if not (numpy.isnan(A1[direction][iq])):
print "Seebeck in direction %s for Omega = 0.00 %f x 10^(-6) V/K" % (direction, self.seebeck[direction])
print "kappa in direction %s for Omega = 0.00 %f W/(m * K)" % (direction, self.kappa[direction])
return self.optic_cond, self.seebeck, self.kappa
return self.optic_cond, self.seebeck
def fermi_dis(self, w, beta):
r"""