Ternary Na-P-H superconductor under high pressure

Weiguo Sun; Bole Chen; Xiaofeng Li; Feng Peng; Andreas Hermann; Cheng Lu

doi:10.1103/PhysRevB.107.214511

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Ternary Na-P-H superconductor under high pressure

Weiguo Sun, Bole Chen, Xiaofeng Li, Feng Peng, Andreas Hermann, Cheng Lu

DOI 10.1103/PhysRevB.107.214511 · Physical Review B

T1

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Abstract

Most of the H-rich superconductors have so far been discovered to be clathrate structures. Several clathrate hydrides, including H3S, LaH10, and CaH6, were predicted to be excellent superconductors through structural searches and were later confirmed through experimental synthesis. Here, we conduct extensive crystal structure searches and first-principles calculations for ternary Na-P-H hydrides under high pressure. Two stoichiometries of NaPH6 and NaPH8 in ternary Na-P-H hydrides are found to be stable under 200 GPa. The P6¯m2 phase of the NaPH6 hydride is identified as a novel ternary layered H-rich superconductor, exhibiting a high critical temperature Tc of 112.2 K under 200 GPa. Our calculations indicate that the high Tc of the NaPH6 hydride under high pressure is attributed to the high density of hydrogen s states present at the Fermi level. Furthermore, a metastable Pm3¯ phase of the clathrate NaPH6 hydride is uncovered under 350 GPa and displays an exceptional Tc of 201.4 K. These results suggest that ternary alkali metal Na-based hydrides hold promise as high-Tc superconductors under high pressure and offer critical insights into the design and synthesis of novel category high-temperature superconductors.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
NaPH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	112.2	200 GPa	unknown
NaPH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	201.4	350 GPa	unknown
NaPH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	95.9	350 GPa	unknown
NaPH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	55.9	200 GPa	unknown
H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	203	150 GPa	unknown
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	250	170 GPa	unknown
CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	215	172 GPa	unknown
Li2MgH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	473	250 GPa	unknown
LiP2H14 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	169	230 GPa	unknown
LiPH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	167	200 GPa	unknown