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

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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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Article information

19 Apr 2016
06 May 2016
First published
10 May 2016

Phys. Chem. Chem. Phys., 2016,18, 15322-15326
Article type

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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