Theoretical investigation of xenon-hydrogen solids under pressure using ab initio DFT and GW calculations
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
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.
Place, publisher, year, edition, pages
2011. Vol. 84, no 9, 092101- p.
Other Physics Topics
IdentifiersURN: urn:nbn:se:kth:diva-40645DOI: 10.1103/PhysRevB.84.092101ISI: 000294402200001ScopusID: 2-s2.0-80053504598OAI: oai:DiVA.org:kth-40645DiVA: diva2:443904
QC 201109272011-09-272011-09-202011-09-27Bibliographically approved