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Include thermal conductivity in transp doc

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Manuel 2018-04-30 11:43:58 -04:00
parent 3cfca94b1f
commit 88bf0fd435
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doc/guide/transport.rst
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@ -5,11 +5,19 @@ Transport calculations
Formalism
---------
The conductivity and the Seebeck coefficient in direction :math:`\alpha\beta` are defined as [#transp]_:
The conductivity, the Seebeck coefficient and the electronic contribution to the thermal conductivity in direction :math:`\alpha\beta` are defined as [#transp1]_ [#transp2]_:
.. math::
\sigma_{\alpha\beta} = \beta e^{2} A_{0,\alpha\beta} \ \ \ \text{and} \ \ \ S_{\alpha\beta} = -\frac{k_B}{|e|}\frac{A_{1,\alpha\beta}}{A_{0,\alpha\beta}},
\sigma_{\alpha\beta} = \beta e^{2} A_{0,\alpha\beta}
.. math::
S_{\alpha\beta} = -\frac{k_B}{|e|}\frac{A_{1,\alpha\beta}}{A_{0,\alpha\beta}},
.. math::
\kappa^{\text{el}}_{\alpha\beta} = k_B \left(A_{2,\alpha\beta} - \frac{A_{1,\alpha\beta}^2}{A_{0,\alpha\beta}}\right),
in which the kinetic coefficients :math:`A_{n,\alpha\beta}` are given by
@ -102,7 +110,7 @@ As next step we can calculate the transport distribution :math:`\Gamma_{\alpha\b
Here the transport distribution is calculated in :math:`xx` direction for the frequencies :math:`\Omega=0.0` and :math:`0.1`.
To use the previously obtained self energy we set with_Sigma to True and the broadening to :math:`0.0`.
As we also want to calculate the Seebeck coefficient we have to include :math:`\Omega=0.0` in the mesh.
As we also want to calculate the Seebeck coefficient and the thermal conductivity we have to include :math:`\Omega=0.0` in the mesh.
Note that the current version of the code repines the :math:`\Omega` values to the closest values on the self energy mesh.
For complete description of the input parameters see the :meth:`transport_distribution reference <dft.sumk_dft_tools.SumkDFTTools.transport_distribution>`.
@ -114,10 +122,10 @@ You can retrieve it from the archive by::
SK.Gamma_w, SK.Om_meshr, SK.omega, SK.directions = SK.load(['Gamma_w','Om_meshr','omega','directions'])
Finally the optical conductivity :math:`\sigma(\Omega)` and the Seebeck coefficient :math:`S` can be obtained with::
Finally the optical conductivity :math:`\sigma(\Omega)`, the Seebeck coefficient :math:`S` and the thermal conductivity :math:`\kappa^{\text{el}}` can be obtained with::
SK.conductivity_and_seebeck(beta=40)
SK.save(['seebeck','optic_cond'])
SK.save(['seebeck','optic_cond','kappa'])
It is strongly advised to check convergence in the number of k-points!
@ -125,5 +133,6 @@ It is strongly advised to check convergence in the number of k-points!
References
----------
.. [#transp] `V. S. Oudovenko, G. Palsson, K. Haule, G. Kotliar, S. Y. Savrasov, Phys. Rev. B 73, 035120 (2006) <http://link.aps.org/doi/10.1103/PhysRevB.73.0351>`_
.. [#transp1] `V. S. Oudovenko, G. Palsson, K. Haule, G. Kotliar, S. Y. Savrasov, Phys. Rev. B 73, 035120 (2006) <http://link.aps.org/doi/10.1103/PhysRevB.73.0351>`_
.. [#transp2] `J. M. Tomczak, K. Haule, T. Miyake, A. Georges, G. Kotliar, Phys. Rev. B 82, 085104 (2010) <https://link.aps.org/doi/10.1103/PhysRevB.82.085104>`_
.. [#userguide] `P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, J. Luitz, ISBN 3-9501031-1-2 <http://www.wien2k.at/reg_user/textbooks/usersguide.pdf>`_