Electronic structure and small polaron hole transport of copper aluminate

High-temperature electrical property measurements (electrical conductivity, thermoelectric coefficient) on polycrystalline ${\mathrm{CuAlO}}_2$ exhibited characteristic small polaron features, i.e., low mobilities (0.1–0.4 ${\mathrm{cm}}^2$/V s) and an activation energy of ∼0.14 eV. The thermopower was p type (∼440 μV/K) and roughly temperature independent. The local-density full-potential linearized augmented-plane-wave method was used to calculate the band structure, densities of states, and optical properties (within the electric-dipole approximation) in order to account for the unique electronic and optical properties of this potential transparent conducting oxide.