The Stable or Metastable Phases in Compressed Zn-O Systems

doi:10.1088/0256-307X/33/2/026104

Chin. Phys. Lett.

2016, Vol. 33

Issue (02): 026104 DOI: 10.1088/0256-307X/33/2/026104

CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES

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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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.

Received: 23 September 2015 Published: 26 February 2016

PACS:	61.50.Ks	(Crystallographic aspects of phase transformations; pressure effects)
	62.50.-p	(High-pressure effects in solids and liquids)
	62.20.de	(Elastic moduli)
	63.20.D-	(Phonon states and bands, normal modes, and phonon dispersion)
	71.20.-b	(Electron density of states and band structure of crystalline solids)

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https://cpl.iphy.ac.cn/10.1088/0256-307X/33/2/026104 OR https://cpl.iphy.ac.cn/Y2016/V33/I02/026104

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	Hong-Mei Huang
	Yan-Ling Li

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