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High-pressure transitions in bulk mercury: a density functional study

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Abstract

We provide a consistent treatment of the known solid-state phases of mercury to high pressure to determine the phase changes at 0 K by using the local density approximation (LDA). We obtain good agreement with experimental measurements demonstrating that LDA performs well in the repulsive region of the inter-atomic interaction. The known α-, β-, γ-, and δ-phases of mercury differ energetically by no more than 0.04 eV and therefore provide a challenge to future high accuracy calculations using either wavefunction or density functional-based approximations.

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Acknowledgments

We gratefully acknowledge the financial support by the Royal Society of New Zealand in terms of the Marsden grant (MAU0703). PS is indebted to the Alexander von Humboldt Foundation (Bonn) for financial support during the stay in Marburg. Finally, we thank Prof. Friedrich Hensel (Marburg) and Dr. C. Thierfelder (Paderborn) for helpful discussions.

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Authors and Affiliations

  1. Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Albany, Private Bag 102904, North Shore MSC, Auckland, 0745, New Zealand

    S. Biering & P. Schwerdtfeger

  2. Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Str., 35032, Marburg, Germany

    P. Schwerdtfeger

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  1. S. Biering
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  2. P. Schwerdtfeger
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Correspondence to P. Schwerdtfeger.

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Dedicated to Professor Shigeru Nagase on the occasion of his 65th birthday and published as part of the Nagase Festschrift Issue.

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Biering, S., Schwerdtfeger, P. High-pressure transitions in bulk mercury: a density functional study. Theor Chem Acc 130, 455–462 (2011). https://doi.org/10.1007/s00214-011-1023-8

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