Pressure-induced structural and valence transition in AgO

Literature Information

Publication Date 2016-05-10
DOI 10.1039/C6CP02627C
Impact Factor 3.676
Authors

Xu Zhang, Xianlong Wang


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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 (Rm), accompanied by a valence state transition from the mixed-valence state to a single-valence state.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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