Ontology highlight
ABSTRACT:
SUBMITTER: Sha X
PROVIDER: S-EPMC4505315 | biostudies-literature | 2015 Jul
REPOSITORIES: biostudies-literature
Sha Xiaojing X Tian Fubo F Li Da D Duan Defang D Chu Binhua B Liu Yunxian Y Liu Bingbing B Cui Tian T
Scientific reports 20150717
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 detai ...[more]