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Issue 22, 2016
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Pressure-induced structural and valence transition in AgO

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Abstract

The pressure-induced evolution of AgO crystal structures and the oxygen environment of Ag atoms were investigated by means of density functional theory with a hybrid functional and a structure prediction method. Under ambient conditions, AgO has two nonequivalent Ag1 and Ag2 sites that adopt linear and square planar oxygen environment configuration, respectively, corresponding to Ag mixed-valence states. The results show that both the coordination environment and the valence state of the Ag1 site are sensitive to pressure and will gradually approach those of the Ag2 site as it increases. The band gap also decreases significantly and at 75 GPa AgO experiences a pressure-induced semiconductor-to-metal transition. At ∼77 GPa, there is a structural transition from monoclinic (P21/c) to trigonal (R[3 with combining macron]m), accompanied by a valence state transition from the mixed-valence state to a single-valence state.

Graphical abstract: Pressure-induced structural and valence transition in AgO

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Publication details

The article was received on 19 Apr 2016, accepted on 06 May 2016 and first published on 10 May 2016


Article type: Paper
DOI: 10.1039/C6CP02627C
Citation: Phys. Chem. Chem. Phys., 2016,18, 15322-15326
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    Pressure-induced structural and valence transition in AgO

    C. Hou, J. Botana, X. Zhang, X. Wang and M. Miao, Phys. Chem. Chem. Phys., 2016, 18, 15322
    DOI: 10.1039/C6CP02627C

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