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Theoretical investigation of xenon-hydrogen solids under pressure using ab initio DFT and GW calculations
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2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 9, 092101- p.Article in journal (Refereed) Published
Abstract [en]

We have calculated crystal structures and electronic properties of Xe-H(2) 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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2011. Vol. 84, no 9, 092101- p.
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URN: urn:nbn:se:kth:diva-40645DOI: 10.1103/PhysRevB.84.092101ISI: 000294402200001Scopus ID: 2-s2.0-80053504598OAI: oai:DiVA.org:kth-40645DiVA: diva2:443904
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QC 20110927Available from: 2011-09-27 Created: 2011-09-20 Last updated: 2017-12-08Bibliographically approved

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Ahuja, Rajeev
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