Abstract
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.
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61.72.Bb; 61.72.Jj; 71.15.Mb; 72.15.Jf; 82.75.-d
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Katayama-Yoshida, H., Sato, K., Kizaki, H. et al. Ab initio materials design for transparent-conducting-oxide-based new-functional materials. Appl. Phys. A 89, 19–27 (2007). https://doi.org/10.1007/s00339-007-4037-2
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DOI: https://doi.org/10.1007/s00339-007-4037-2