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首页> 外文期刊>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 MxZn1?xO
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Hybrid-functional calculations of electronic structure and phase stability of MO (M = Zn, Cd, Be, Mg, Ca, Sr, Ba) and related ternary alloy MxZn1?xO

机译：钼（M = Zn，Cd，Be，Mg，Ca，Sr，Ba）和相关三元合金MxZn1？xO的电子结构和相稳定性的混合函数计算

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Using the hybrid exchange–correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rock salt (B1), zinc-blende (B3) and wurtzite (B4) phases, including the structural parameters, bulk moduli, band gaps and deformation potentials. Our results agree well with the experimental data and other theoretical results, and give a better understanding of the relationship between the geometric and electronic structure. After calculating the band alignment, we find that in both the B1 and B3 structures, the valence band maximum (VBM) has an obvious decrease 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 studied through the application of the special quasi-random structure method. The critical value of the ZnO composition for the transition from the B3 structure to 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 B3 structure with the lowest ZnO composition. These results provide a good guideline for the accessible phase space in these alloy systems.
机译：利用密度泛函理论中的混合交换相关函数，我们系统地研究了二元岩盐（B1）中MO（M = Be，Mg，Ca，Sr，Ba，Zn，Cd）的结构和电子性质，闪锌矿（B3）和纤锌矿（B4）相，包括结构参数，体模，带隙和形变势。我们的结果与实验数据和其他理论结果非常吻合，并更好地理解了几何结构和电子结构之间的关系。通过计算能带排列，我们发现在B1和B3结构中，价带最大值（VBM）从BeO到MgO再到CaO都有明显的下降，然后从SrO到BaO再到ZnO再到CdO上升。此外，通过应用特殊的准随机结构方法研究了三元合金M _（x）Zn _（1？x）O的性能。从B3结构向B1结构转变的ZnO组成的临界值从（Ca，Zn）O到（Mg，Zn）O到（Sr，Zn）O到（Ba，Zn）O到（ Cd，Zn）O，表明（Ca，Zn）O可以存在于ZnO含量最低的B3结构中。这些结果为这些合金体系中可及的相空间提供了很好的指导。

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