四元混晶カルコゲナイド系の電子構造に関する理論研究

抄録

In order to investigate a possibility to tailor the system's band gap of the quaternary alloyed Pb-, Sr-chalcogenide compounds, we theoretically study the electronic structures and their characteristics based on the semi-empirical band calculation and the coherent potential approximation (CPA) approach. The calculated energy gap of both the ordered alloy system and the random system is greatly influenced by the presence of Pb. And for the ordered system, the atomic arrangement around Pb atoms causes the change of the energy gap.