First-Principle Calculation of Thermoelectric Coefficients for the Nanocluster Lattices of Noble Metals

Abstract

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.