We conduct extensive research into the structures of Be _x Zn_{1 – x} O ternary alloys in a pressure range of 0–60 GPa, using the ab initio total energy evolutionary algorithm and total energy calculations, finding several metastable structures. Our pressure-composition phase diagram is constructed using the enthalpy results. In addition, we calculate the electronic structures of the Be _x Zn_{1 – x} O structures and investigate the bandgap values at varying pressures and Be content. The calculated results show that the bandgap of the Be _x Zn_{1 – x} O ternary alloys increases with an increase in Be content at the same pressure. Moreover, the bandgap of the Be _x Zn_{1 – x} O ternary alloys increases with the increasing pressure with fixed Be content. At the same Be content, the formation enthalpy of the Be _x Zn_{1 – x} O ternary alloys first decreases, then increases with the increasing pressure.

我们使用从头算总能量演化算法和总能量计算，对压力范围为 0-60 GPa的 Be _x Zn _{1 – x} O 三元合金的结构进行了广泛的研究，发现了几种亚稳态结构。我们的压力成分相图是使用焓结果构建的。此外，我们计算了 Be _x Zn _{1 – x} O 结构的电子结构，并研究了不同压力和 Be 含量下的带隙值。计算结果表明，Be _x Zn _{1 – x} 在相同压力下，O 三元合金随着 Be 含量的增加而增加。此外，Be _x Zn _{1 - x} O 三元合金的带隙随着固定 Be 含量的压力增加而增加。在相同的Be含量下，Be _x Zn _{1 - x} O三元合金的生成焓随着压力的增加先减小后增大。