Ab initio investigation of CaO-ZnO alloys under high pressure

  title={Ab initio investigation of CaO-ZnO alloys under high pressure},
  author={Xiaojing Sha and Fubo Tian and Da Li and Defang Duan and Binhua Chu and Yunxian Liu and B. Z. Liu and Tian Cui},
  booktitle={Scientific reports},
Ca(x)Zn(1-x)O alloys are potential candidates to achieve wide band-gap, which might significantly promote the band gap engineering and heterojunction design. We performed a crystal structure search for CaO-ZnO system under pressure, using an ab initio evolutionary algorithm implemented in the USPEX code. Four stable ordered Ca(x)Zn(1-x)O structures are found in the pressure range of 8.7-60 GPa. We further constructed the pressure vs. composition phase diagram of CaO-ZnO alloys based on the… CONTINUE READING