Is it possible to calculate the effective mass, electrical conductivity and mobility of charge carriers using density functional theory? Also, how to obtain the thermal conductivity employing DFT and which code(s) can be used to do so.
Dear Showkat,
Attached please find a paper studied the effective mass and electrical and thermal conductivity of Cu2ZnSnS4 and Cu2ZnSnSe4 using DFT. You can use the same keywords used in the study and depicted in the methodology section:
Methods:
The calculations of band structure are carried out with a self consistent scheme by solving Kohn–Sham equations using the full potential linearized augmented plane wave (FP-LAPW) method within the modified Becke Johnson (MBJ) [12]
potential in the framework of density functional theory (DFT) [13] using Wien2k codes [14]. For the transport calculations, non-shifted mesh with 3000 k points are used. The Kmax = 7/RMT (R is the smallest muffin-tin radius and Kmax is the cutoff
for the plane wave) is the convergence parameter in which calculations stabilize and converge in terms of the desired charge e.g. less than 0.001e between steps. The values of other parameters are Gmax = 12 (magnitude of the largest vector in
charge density Fourier expansion or the plane wave cut-off) and muffin-tin radii for Cu2ZnSnS4 (Cu2ZnSnSe4), which is nearly 2.29 (2.38) for Cu, 2.35 (2.46) for Zn, 2.31 (2.44) for Sn and 2.03 (2.11) for S (Se) a.u. The band structure was fitted using the semi classical theory of the Boltzman package [15], in sequence to attain the
thermoelectric properties of Cu2ZnSnS4 (Cu2ZnSnSe4) compounds. In this package the transport properties are rooted in the rigid band approach to conductivity. The other calculated transport properties i.e. Seebeck coefficient, electrical conductivity, thermal conductivity, power factor and resistivity have been calculated verses the temperature.
Hoping this will be helpful,
Rafik
You can't. To calculate "correlated systems" you need methods which include correlation. Perhaps you can use the DFT model to calculate bond length differences as you change the number of electrons at a site. The calculation of electronic coupling between two sites is difficult. You should try the Marcus model before effective mass models. The latter are useless in my mind.
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