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 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