Prediction of a novel 10-fold gold coordinated structure in AuIn2 above 10 GPa

Literature Information

Publication Date 2017-01-06
DOI 10.1039/C6CP07805B
Impact Factor 3.676
Authors

P. Modak, Ashok K. Verma


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Abstract

A 10-fold gold coordinated tetragonal structure is predicted for AuIn2 above 10 GPa by employing the first-principles crystal structure search method. This structure remains the lowest enthalpy structure up to the highest pressure of this study. Detailed electronic structure analysis is carried out to figure out the underlying factors responsible for the transition. Pressure induced electronic topological transition is found to be one of the main factors behind this transition. Phonon calculations show the softening of TA mode phonons and destruction of the giant Kohn anomaly in close proximity to the transition. Bader charge analysis shows the charge transfer increase from the In to Au atom under pressure. So this study has solved a long-standing structural puzzle of the AuIn2 above 10 GPa. This study is also expected to play an important role in our understanding of the pressure induced metallization of geophysically relevant oxides such as SiO2 and TiO2.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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