Ab initio materials design for transparent-conducting-oxide-based new-functional materials

Based upon ab initio electronic structure calculations for delafossite CuAlO₂ and ZnO, we report on the design of new-functional materials for transparent conducting oxides (TCO), such as (i) low-resistive p-type ZnO and CuAlO₂ by co-doping, (ii) high-efficiency thermoelectric power in CuAlO₂ (ZT>3) by p-type doping, (iii) half-metallic ferromagnetism in transition-metal-impurity doped CuAlO₂ and ZnO-based diluted magnetic semiconductors, and (iv) CaO, MgO, SrO and BaO based DMS without transition metal impurities. We also discuss the implementation of the self-interaction correction to our materials design method. PACS 61.72.Bb; 61.72.Jj; 71.15.Mb; 72.15.Jf; 82.75.-d