Electronic structure and thermoelectric properties of CuRh 1 − x Mg x O 2

摘要: Electronic structure calculations using the augmented spherical wave method have been performed for ${\text{CuRhO}}_{2}$. For this semiconductor crystallizing in delafossite structure, it is found that valence-band maximum mainly due to $4d$ ${t}_{2g}$ orbitals of ${\text{Rh}}^{3+}$. The structural characterizations ${\text{CuRh}}_{1\ensuremath{-}x}{\text{Mg}}_{x}{\text{O}}_{2}$ show a broad range ${\text{Mg}}^{2+}$ substitution ${\text{Rh}}^{3+}$ series, up about 12%. Measurements resistivity and thermopower doped systems Fermi-liquidlike behavior temperatures 1000 K, resulting large weakly temperature-dependent power factor. discussed both within Boltzmann equation approach as based on electronic temperature-independent correlation functions ratio approximation Kubo formalism.