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Title: Structure, stability, and superconductivity of new Xe–H compounds under high pressure

Application of high pressure can substantially enhance the chemical reactivity of xenon and has recently extended the Xe-compounds to unexpected elements such as Fe and H. Using unbiased structure searching techniques combined with first-principles calculations, we predict novel compounds of stable XeH{sub 2} and XeH{sub 4}, and metastable XeH, XeH{sub 3}, XeH{sub 5}, XeH{sub 6}, XeH{sub 7}, and XeH{sub 8} under high pressure. Rather than van der Waals complexes, these are weakly covalent or ionic compounds stabilized by a pressure-induced increase in charge transfer from Xe to H atoms. The calculated electronic structures with hybrid exchange-correlation functionals reveal that only XeH and XeH{sub 2} are metalized under 300 GPa. For the metallic XeH and XeH{sub 2} at certain pressures, the superconducting critical temperatures are finally studied, by using Allen-Dynes modified McMillan equation combined with the calculated electron-phonon coupling parameter.
Authors:
;  [1] ;  [2] ;  [1] ;  [3]
  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, Sichuan 610065 (China)
  2. (China)
  3. National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, P.O. Box 919-111, Mianyang, Sichuan 621900 (China)
Publication Date:
OSTI Identifier:
22489644
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 12; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; CRITICAL TEMPERATURE; ELECTRONIC STRUCTURE; ELECTRON-PHONON COUPLING; EQUATIONS; HYBRIDIZATION; HYDROGEN COMPOUNDS; PRESSURE RANGE MEGA PA 10-100; STABILITY; SUPERCONDUCTIVITY; VAN DER WAALS FORCES; XENON; XENON COMPOUNDS