Density Functional Theory of the Seebeck coefficient in the Coulomb blockade regime
arXiv:1512.07540 · doi:10.1103/PhysRevB.94.081410
Abstract
The Seebeck coefficient plays a fundamental role in identifying the efficiency of a thermoelectric device. Its theoretical evaluation for atomistic models is routinely based on Density Functional Theory calculations combined with the Landauer-Büttiker approach to quantum transport. This combination, however, suffers from serious drawbacks for devices in the Coulomb blockade regime. We show how to cure the theory through a simple correction in terms of the {\em temperature derivative} of the exchange correlation potential. Our results compare well with both rate equations and experimental findings on carbon nanotubes.
5 pages, 4 figures
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- Thermoelectric efficiency in multiterminal quantum thermal machines from steady-state density functional theory
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