Steady-state density functional theory for thermoelectric effects
| Autor: | Sobrino, Nahual, D'Agosta, Roberto, Kurth, Stefan |
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| Rok vydání: | 2019 |
| Předmět: | |
| Zdroj: | Phys. Rev. B 100, 195142 (2019) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1103/PhysRevB.100.195142 |
| Popis: | The recently proposed density functional theory for steady-state transport (i-DFT) is extended to include temperature gradients between the leads. Within this framework, a general and exact expression is derived for the linear Seebeck coefficient which can be written as the sum of the Kohn-Sham coefficient and an exchange-correlation contribution. The formalism is applied to the single-impurity Anderson model for which approximate exchange-correlation functionals are suggested for temperatures both above and below the Kondo temperature. A certain structural property of the exchange-correlation potentials in the Coulomb blockade regime allows to recover an earlier result expressing the Seebeck coefficient in terms of quantities of equilibrium density functional theory. The numerical i-DFT results are compared to calculations with the numerical renormalization group over a wide range of temperatures finding a reasonable agreement while i-DFT comes at a much lower computational cost. Comment: 7 pages, 8 figures, RevTeX4 |
| Databáze: | arXiv |
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