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arxiv 2110.14281 v2 pith:5AV4C5O6 submitted 2021-10-27 cond-mat.supr-con

Superconducting LaP2H2 with graphenelike phosphorus layers

classification cond-mat.supr-con
keywords lap2h2graphenelikephosphorusatomssuperconductingconfigurationformlower
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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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.

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