First-Principle Calculation of Thermoelectric Coefficients for the Nanocluster Lattices of Noble Metals
| Autor: | U. N. Kurel’chuk, P. V. Borisyuk, O. S. Vasil’ev |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Physics
Nuclear and High Energy Physics Electromotive force Condensed matter physics 02 engineering and technology Electron 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Boltzmann equation Atomic and Molecular Physics and Optics 0104 chemical sciences Nanoclusters Pseudopotential Condensed Matter::Materials Science Seebeck coefficient Thermoelectric effect Density functional theory 0210 nano-technology |
| Zdroj: | Physics of Atomic Nuclei. 81:1664-1667 |
| ISSN: | 1562-692X 1063-7788 |
| Popis: | The results of calculating the thermal electromotive force for a crystalline state and a model lattice of nanoclusters of noble transition metals Ag, Au, and Pd are presented. The electron structure was calculated by the method of density functional theory (DFT) with the plane-wave pseudopotential and the generalized gradient approximation of the density functional with consideration for relativistic effects and noncollinear magnetism. The electron transport coefficients were found by analyzing the electron structure with the use of the semiclassic solution of the kinetic Boltzmann equation in the constant relaxation time approximation. The obtained results on the temperature dependence of the thermal electromotive force demonstrated quantitative coincidence with the tabular values within a temperature range of 200–500 K for crystalline Au and 200–400 K for Ag and Pd. At 300 K, the precision of calculated results attained 4% for Au. For the simplified model of the nanostructured material representing lattices of Me13 nanoclusters, the thermal electromotive force was revealed to grow by an order of magnitude in comparison with the crystalline state. |
| Databáze: | OpenAIRE |
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