Issue 22, 2016

Pressure-induced structural and valence transition in AgO

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

Associated articles

Article information

Article type
Paper
Submitted
19 Apr 2016
Accepted
06 May 2016
First published
10 May 2016

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

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements