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Using the hybrid exchange-correlation functional within thedensity-functional theory, we have systematically investigated the structuraland electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binaryrocksalt (B1), zincblende (B3) and wurtzite (B4) phases, including thestructural parameters, bulk moduli, band gaps and deformation potentials. Ourresults agree well with the experimental data and other theoretical results,and give a better understanding of the relationship between the geometric andelectronic structure. After calculating the band alignment, we find that inboth the B1 and B3 structures, the valence band maximum (VBM) has an obviousdecrease from BeO to MgO to CaO, then it goes up from SrO to BaO to ZnO to CdO.Moreover, the properties of the ternary alloys M$_x$Zn$_{1-x}$O were studiedthrough the application of the special quasirandom structure method. Thecritical value of the ZnO composition for the transition from the B3 structureto the B1 structure gradually increases from (Ca, Zn)O to (Mg, Zn)O to (Sr,Zn)O to (Ba, Zn)O to (Cd, Zn)O, indicating that (Ca, Zn)O can exist in the B3structure with the lowest ZnO composition. These results provide a goodguideline for the accessible phase space in these alloy systems.

rsc advances

Hybrid-Functional Calculations of Electronic Structure and Phase  Stability of MO (M = Zn, Cd, Be, Mg, Ca, Sr, Ba) and Related Ternary Alloy  M$_x$Zn$_{1-x}$O