Theoretical investigation of xenon-hydrogen solids under pressure using ab initio DFT and GW calculations

T. Kaewmaraya, Duck Young Kim, S. Lebègue, C. J. Pickard, R. J. Needs, and Rajeev Ahuja
Phys. Rev. B 84, 092101 – Published 1 September 2011

Abstract

We have calculated crystal structures and electronic properties of Xe-H2 compounds under high pressures using first-principles density functional theory calculations and ab-initio random structure searching. We present results for the equation of state, Xe-Xe separations, and the electronic charge transfer between the Xe and H atoms. Our results are broadly consistent with experimental results by M. Somayazulu et al. [Nature Chem. 2, 50 (2010)]. We have in addition calculated the metallization pressure within the GW approximation, finding it to be around 250 GPa, which is close to the maximum pressure reached in the experiment.

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  • Received 8 June 2011

DOI:https://doi.org/10.1103/PhysRevB.84.092101

©2011 American Physical Society

Authors & Affiliations

T. Kaewmaraya1, Duck Young Kim1,2, S. Lebègue3, C. J. Pickard4, R. J. Needs2, and Rajeev Ahuja1,5

  • 1Department of Physics and Astronomy, Box 530, Uppsala University, S-751 21 Uppsala, Sweden
  • 2Theory of Condensed Matter Group, Cavendish Laboratory, J J Thomson Avenue, Cambridge CB3 0HE, United Kingdom
  • 3Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2, UMR CNRS 7036), Institut Jean Barriol, Nancy Université BP 239, Boulevard des Aiguillettes, F-54506 Vandoeuvre-lès-Nancy, France
  • 4Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom
  • 5Department of Materials and Engineering, Royal Institute of Technology (KTH), S-100 44 Stockholm, Sweden

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Issue

Vol. 84, Iss. 9 — 1 September 2011

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