triqs_dft_tools.sumk_dft_transport.conductivity_and_seebeck

triqs_dft_tools.sumk_dft_transport.conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SP, directions, beta, method=None, mode='optics', optic_kappa=False)

Calculates the Seebeck coefficient and the optical conductivity by calling transport_coefficient. The required members (Gamma_w, directions, Om_mesh) have to be obtained first by calling the function transport_distribution.

Parameters:

Gamma_wdictionary of double matrices

transport distribution function in each direction, frequency given by Om_mesh_out and omega

omegalist of double

omega vector

Om_meshlist of double

frequency mesh of the optical conductivity recomputed on the mesh provided by the self energy

spin_polarizationinteger

Boolean-type integer whether system is spin-polarized or not

directionslist of string, optional

\(\alpha\beta\) e.g.: [‘xx’,’yy’,’zz’,’xy’,’xz’,’yz’].

betadouble

Inverse temperature \(\beta\).

methodstring

Integration method: cubic spline and scipy.integrate.quad (‘quad’), simpson rule (‘simpson’), trapezoidal rule (‘trapz’), rectangular integration (otherwise) Note that the sampling points of the the self-energy are used!

modestring

Choose between optical conductivity/seebeck/Kappa (‘optics’) or Raman conductivity (‘raman’)

optic_kappabool

If calculates $kappa(omega)$ or not. Only if mode is ‘optics’.

Returns:

optic_conddictionary of double vectors

Optical conductivity in each direction and frequency given by Om_mesh.

seebeckdictionary of double

Seebeck coefficient in each direction. If zero is not present in Om_mesh the Seebeck coefficient is set to NaN.

kappadictionary of double.

thermal conductivity in each direction. If zero is not present in Om_mesh the thermal conductivity is set to NaN. If optic_kappa is True, then returns the kappa for all frequencies.