Density functional theory of the Seebeck coefficient in the Coulomb blockade regime

Article

关键词: QUANTUM;    THERMOPOWER;    OSCILLATIONS;    CONDUCTANCE;   

DOI  :  10.1103/PhysRevB.94.081410

来源: SCIE

【 摘 要 】

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-Buttiker 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 temperature derivative of the exchange correlation potential. Our results compare well with both rate equations and experimental findings on carbon nanotubes.

【 授权许可】

Free