科研之友
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摘要
The novel filled skutterudite materials have attracted much interest in recent years and experimental studies have revealed that electrical properties( electrical conductivity and Seebeck coefficient) in these materials are dominated by their electronic structure while the effective suppression of thermal conductivity is mainly determined by their lattice dynamics. To clarify the relationship between microstructure and properties in further, we report a systematic study of electronic structures and lattice dynamics of CoSb3 in this paper using linearized augmented plane waves based on the density functional theory of first principles. By calculating band structure and partial density of states (PDOS), effects of electronic structures of CoSb3 on electrical properties were investigated. Based on the calculated results of phonon dispersions and phonon density of states of CoSb3, lattice dynamics of CoSb3 (heat capacity, Debye temperature, mean free path and lattice thermal conductivity) are discussed in detail. The calculated results are excellently consistent with other work and experimental data.
