Structure, stability, and superconductivity of new Xe–H compounds under high pressure
- Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, Sichuan 610065 (China)
- National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, P.O. Box 919-111, Mianyang, Sichuan 621900 (China)
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.
- OSTI ID:
- 22489644
- Journal Information:
- Journal of Chemical Physics, Vol. 143, Issue 12; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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