Superconducting LaP2H2 with graphenelike phosphorus layers

Xing Li; Xiaohua Zhang; Aitor Bergara; Guoying Gao; Yong Liu; Guochun Yang

doi:10.1103/PhysRevB.105.024504

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Superconducting LaP2H2 with graphenelike phosphorus layers

Xing Li, Xiaohua Zhang, Aitor Bergara, Guoying Gao, Yong Liu, Guochun Yang

DOI 10.1103/PhysRevB.105.024504 · Physical Review B

T1

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Abstract

Novel structural building blocks in compounds could induce interesting physical and chemical properties. Although phosphorus tends to form very different motifs, the existence of lone pair electrons has always prevented the formation of graphenelike structures. Here, the application of first-principles swarm structural calculations has allowed us to predict the stability of pressure-induced hexagonal LaP2H2 containing graphenelike phosphorus, which derives from the trigonal bipyramid configuration of P atoms regulated by symmetric hydrogen bonds. LaP2 in LaP2H2 has the same configuration as MgB2, and P and H atoms form a three-dimensional framework as H3S. Interestingly, LaP2H2 shows a superconductivity dominated by the graphenelike phosphorus layer and its coupling with La atoms. On the other hand, LaP2H2 is not only superconducting at a lower pressure than the H-rich LaPH6, but it also shows a superconducting transition temperature three times higher. Our work provides an example which extends the landscape of conventional superconductors at lower pressures.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
LaP2H2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	36.3	125 GPa	unknown
LaPH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	10.4	200 GPa	unknown
MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	39	Pressure not reported	unknown
H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	203	155 GPa	unknown
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	260	188 GPa	unknown
Nb2P5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	2.6	Pressure unresolved	unknown
KP2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	22	5 GPa	unknown
MgP2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	10.2	150 GPa	unknown
PH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	103	207 GPa	unknown
PH2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	76	200 GPa	unknown
PH2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	78	220 GPa	unknown
PH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	83	200 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
LiP2H14 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	169	230 GPa	unknown
TiPH4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	62	250 GPa	unknown