The Stable or Metastable Phases in Compressed Zn-O Systems

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 gro...

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Bibliographic Details
Published inChinese physics letters Vol. 33; no. 2; pp. 71 - 74
Main Author 孙光林 黄红梅 李延龄
Format Journal Article
LanguageEnglish
Published 01.02.2016
Subjects
亚稳相
压力范围
压缩
热力学
系统
结构演化
结构稳定性
过氧化锌
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Summary: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.
Bibliography:11-1959/O4
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.
Guang-Lin Sun, Hong-Mei Huang, Yan-Ling Li（ School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116）
ISSN:0256-307X
1741-3540
DOI:10.1088/0256-307X/33/2/026104