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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：混合功能计算的电子结构和Mo的相位稳定性（M = Zn，Cd，Be，Mg，Ca，Sr，Ba）和相关三元合金MXZN1-XO

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摘要

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 MxZn1-xO 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：使用密度功能理论内的混合交换相关功能，我们系统地研究了二元岩盐（B1）中Mo（m =，Mg，Ca，Sr，Ba，Zn，Cd）的结构和电子性质，锌 - Blende（B3）和紫立岩（B4）阶段，包括结构参数，散装模量，带间隙和变形电位。我们的结果与实验数据和其他理论结果完全吻合，并更好地了解几何和电子结构之间的关系。在计算带对准之后，发现在B1和B3结构中，价带最大值（VBM）从BEO到MgO到CaO，那么它从SRO到Bao到Zno到CDO。此外，通过应用特殊的准随机结构方法研究了三元合金MXZN1-XO的性质。从B3结构转换到B1结构的ZnO组合物的临界值逐渐从（CA，Zn）O到（Mg，Zn）O至（SR，Zn）O至（Ba，Zn）O至（ CD，Zn）O，表明（CA，Zn）O可以存在于具有最低ZnO组合物的B3结构中。这些结果提供了这些合金系统中可访问的相位空间的良好指导。

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  • 来源
    《RSC Advances》 |2019年第15期|共8页
  • 作者

    Yu Jinying; Zhang Mingke; Zhang Zihan; Wang Shangwei; Wu Yelong;

  • 作者单位

    Northwest Univ Sch Phys Xian 710069 Shaanxi Peoples R China;

    Northwest Univ Sch Phys Xian 710069 Shaanxi Peoples R China;

    Xi An Jiao Tong Univ Minist Educ Key Lab Nonequilibrium Synth &

    Modulat Condensed Xian 710049 Shaanxi Peoples R China;

    Northwest Univ Sch Phys Xian 710069 Shaanxi Peoples R China;

    Xi An Jiao Tong Univ Minist Educ Key Lab Nonequilibrium Synth &

    Modulat Condensed Xian 710049 Shaanxi Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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