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The Stable or Metastable Phases in Compressed Zn-O Systems
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作者 孙光林 黄红梅 李延龄 《Chinese Physics Letters》 SCIE CAS CSCD 2016年第2期71-74,共4页
Variable-composition evolutionary structure searches are used to explore stable stoichiometries for the Zn-O system below 300 GPa. Our results confirm the previous structural phase transition sequence of pressurised Z... Variable-composition evolutionary structure searches are used to explore stable stoichiometries for the Zn-O system below 300 GPa. Our results confirm the previous structural phase transition sequence of pressurised ZnO. ZnO is thermodynamically stable up to 300GPa and zinc peroxide (Zn02, space group Pa3) is metastable under lower pressure. Insulating I4/mcm-Zn02 is thermodynamically stable between 128.3-300 GPa. Insulated metastable P3121-Zn02, controlling the pressure range of 51.5-128.3 GPa, has a wide band gap compared to the Pa3-Zn02 and I4/mem-Zn02. Phonon and elastic constant calculations conclude the dynamical and mechanical stability for the explored thermodynamically stable or metastable structures. 展开更多
关键词 ZN IS of ZNO the stable or Metastable phases in Compressed Zn-O Systems for in
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