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Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide.

ABSTRACT: We report on the prediction of the zinc-blende structure BP into a novel C2/m phase from 113 to 208 GPa which possesses zigzag phosphorus chain structure, followed by another P42/mnm structure above 208 GPa above using the particle-swarm search method. Strong electron-phonon coupling ? in compressed BP is found, in particular for C2/m phase with the zigzag phosphorus chain, which has the highest ? (0.56-0.61) value among them, leading to its high superconducting critical temperature Tc (9.4 K-11.5 K), which is comparable with the 4.5 K to 13 K value of black phosphorus phase I (orthorhombic, Cmca). This is the first system in the boron phosphides which shows superconductivity from the present theoretical calculations. Our results show that pressure-induced zigzag phosphorus chain in BP exhibit higher superconducting temperature TC, opening a new route to search and design new superconductor materials with zigzag phosphorus chains.

SUBMITTER: Zhang X

PROVIDER: S-EPMC4348669 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature

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Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide.

Zhang Xinyu X Qin Jiaqian J Liu Hanyu H Zhang Shiliang S Ma Mingzhen M Luo Wei W Liu Riping R Ahuja Rajeev R

Scientific reports 20150304

We report on the prediction of the zinc-blende structure BP into a novel C2/m phase from 113 to 208 GPa which possesses zigzag phosphorus chain structure, followed by another P42/mnm structure above 208 GPa above using the particle-swarm search method. Strong electron-phonon coupling λ in compressed BP is found, in particular for C2/m phase with the zigzag phosphorus chain, which has the highest λ (0.56-0.61) value among them, leading to its high superconducting critical temperature Tc (9.4 K-11 ...[more]

PMID: 25737341

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