Abstract :
[en] Thermoelectricity has been regarded as one of the most promising strategies for clean, low-cost and environmental friendly sustainable energy for several decades. Perovskite oxides, like SrRuO3, are considered as a potential thermoelectric material for low-cost and large-scale thermoelectric applications due to their good thermal and chemical stability in a wide temperature range, great flexibility for structural and compositional manipulating, and environmental friendliness. This thesis is devoted to a theoretical study of the lattice dynamics and thermoelectric properties of materials, like SrRuO3 perovskite and MgAgSb-based materials. Firstly, to obtain insight into the lattice dynamics of the SrRuO3, the phonon-related properties are presented and contributes to rationalize better why many ABO3 perovskites, including metallic compounds, exhibit an orthorhombic ground state. Then the thermoelectric properties of SrRuO3 are investigated by combining first-principles calculations and Boltzmann transport theory, revealing the relationship between the exchange-correlation functionals and the thermoelectric quantities. Furthermore, based on the first-principles calculations, effective model potentials for SrRuO3 are constructed providing access to the finite-temperature properties and phase-transitions. Additionally, the electronic structure and thermoelectric properties of a class of new emerging MgAgSb-based materials, which are promising for room-temperature thermoelectric applications, are also studied and the optimization strategies are proposed for the improvement of thermoelectric performance.
