title: Miscibility and ordered structures of MgO-ZnO alloys under high pressure.
abstract: The MgxZn(1-x)O alloy system may provide an optically tunable family of wide band gap materials that can be used in various UV luminescences, absorption, lighting, and display applications. A systematic investigation of the MgO-ZnO system using ab initio evolutionary simulations shows that MgxZn(1-x)O alloys exist in ordered ground-state structures at pressures above about 6.5 GPa. Detailed enthalpy calculations for the most stable structures allowed us to construct the pressure-composition phase diagram. In the entire composition, no phase transition from wurzite to rock-salt takes place with increasing Mg content. We also found two different slops occur at near x = 0.75 of Eg-x curves for different pressures, and the band gaps of high pressure ground-state MgxZn(1-x)O alloys at the Mg concentration of x > 0.75 increase more rapidly than x < 0.75.
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics, Jilin University, Changchun 130012, P. R. China.
authors.forename: Fubo
authors.initials: F
authors.lastname: Tian
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics, Jilin University, Changchun 130012, P. R. China.
authors.forename: Defang
authors.initials: D
authors.lastname: Duan
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics, Jilin University, Changchun 130012, P. R. China.
authors.forename: Da
authors.initials: D
authors.lastname: Li
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics, Jilin University, Changchun 130012, P. R. China.
authors.forename: Changbo
authors.initials: C
authors.lastname: Chen
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics, Jilin University, Changchun 130012, P. R. China.
authors.forename: Xiaojing
authors.initials: X
authors.lastname: Sha
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics, Jilin University, Changchun 130012, P. R. China.
authors.forename: Zhonglong
authors.initials: Z
authors.lastname: Zhao
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics, Jilin University, Changchun 130012, P. R. China.
authors.forename: Bingbing
authors.initials: B
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics, Jilin University, Changchun 130012, P. R. China.
authors.forename: Tian
authors.initials: T
authors.lastname: Cui