2023 年 131 巻 8 号 p. 392-397
Recent development in first-principles modeling and computer performance has made it feasible to predict various properties of inorganic materials at the level of accuracy required for their detailed understanding, design, and prediction. In this article, our computational design and exploration of nitride and oxide semiconductors and related materials are reviewed, along with relevant methodologies. The results presented and discussed here include (i) the modeling of local atomic and electronic structures of native point defects, dopants, and their complexes; (ii) the prediction of reconstructed structures and band positions of surfaces; and (iii) materials screening using high-throughput calculations, identifying promising ternary zinc nitride semiconductors.
