CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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The Stable or Metastable Phases in Compressed Zn-O Systems |
Guang-Lin Sun, Hong-Mei Huang**, Yan-Ling Li |
School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116
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Cite this article: |
Guang-Lin Sun, Hong-Mei Huang, Yan-Ling Li 2016 Chin. Phys. Lett. 33 026104 |
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Abstract 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 300 GPa and zinc peroxide (ZnO$_{2}$, space group $Pa\bar{3}$) is metastable under lower pressure. Insulating $I4/mcm$-ZnO$_{2}$ is thermodynamically stable between 128.3–300 GPa. Insulated metastable $P3_{1}21$-ZnO$_{2}$, controlling the pressure range of 51.5–128.3 GPa, has a wide band gap compared to the $Pa\bar{3}$-ZnO$_{2}$ and $I4/mcm$-ZnO$_{2}$. Phonon and elastic constant calculations conclude the dynamical and mechanical stability for the explored thermodynamically stable or metastable structures.
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Received: 23 September 2015
Published: 26 February 2016
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PACS: |
61.50.Ks
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(Crystallographic aspects of phase transformations; pressure effects)
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62.50.-p
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(High-pressure effects in solids and liquids)
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62.20.de
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(Elastic moduli)
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63.20.D-
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(Phonon states and bands, normal modes, and phonon dispersion)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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