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 XeH2 and XeH4, and metastable XeH, XeH3, XeH5, XeH6, XeH7, and XeH8 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 XeH2 are metalized under 300 GPa. For the metallic XeH and XeH2 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.
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28 September 2015
Research Article|
September 29 2015
Structure, stability, and superconductivity of new Xe–H compounds under high pressure
Xiaozhen Yan;
Xiaozhen Yan
1Institute of Atomic and Molecular Physics,
Sichuan University
, Chengdu, Sichuan 610065, China
2National Key Laboratory of Shock Wave and Detonation Physics,
Institute of Fluid Physics
, P.O. Box 919-111, Mianyang, Sichuan 621900, China
Search for other works by this author on:
Yangmei Chen;
Yangmei Chen
1Institute of Atomic and Molecular Physics,
Sichuan University
, Chengdu, Sichuan 610065, China
2National Key Laboratory of Shock Wave and Detonation Physics,
Institute of Fluid Physics
, P.O. Box 919-111, Mianyang, Sichuan 621900, China
Search for other works by this author on:
Xiaoyu Kuang;
Xiaoyu Kuang
a)
1Institute of Atomic and Molecular Physics,
Sichuan University
, Chengdu, Sichuan 610065, China
Search for other works by this author on:
Shikai Xiang
Shikai Xiang
b)
2National Key Laboratory of Shock Wave and Detonation Physics,
Institute of Fluid Physics
, P.O. Box 919-111, Mianyang, Sichuan 621900, China
Search for other works by this author on:
a)
Electronic address: [email protected]
b)
Electronic address: [email protected]
J. Chem. Phys. 143, 124310 (2015)
Article history
Received:
July 05 2015
Accepted:
September 16 2015
Citation
Xiaozhen Yan, Yangmei Chen, Xiaoyu Kuang, Shikai Xiang; Structure, stability, and superconductivity of new Xe–H compounds under high pressure. J. Chem. Phys. 28 September 2015; 143 (12): 124310. https://doi.org/10.1063/1.4931931
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