Modeling the electronic transport properties of Al–Cu–Fe phases

Abstract

The temperature dependence of transport coefficients is theoretically examined for Al–Cu–Fe phases. We investigate the electronic conductivity, the thermoelectric power, the Hall coefficient, the thermalconductivity, and the Lorenz number. The spectral dependence of the resistivity is modeled by means of a wide and a narrow Lorentzian in accordance with results of ab initio calculations (LMTO-ASA, Kubo–Greenwood formula). This model extracts those properties from the ab initio results which are indispensables to consistently explain the transport coefficients mentioned above. Sub-diffusive transport is found in our ab initio results. The validities of both the Matthiessen rule and the Wiedemann–Franz law are analyzed. We generalize to the bulk quasicrystal where the narrow Lorentzian is found to become more pronounced than in the (1/1) approximant.