Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide

We report on the prediction of the zinc-blende structure BP into a novel C 2/ m phase from 113 to 208 GPa which possesses zigzag phosphorus chain structure, followed by another P 4 2 / mnm structure above 208 GPa above using the particle-swarm search method. Strong electron-phonon coupling λ in comp...

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Published in:Scientific reports 2015-03, Vol.5 (1), p.8761-8761, Article 8761
Main Authors: Zhang, Xinyu, Qin, Jiaqian, Liu, Hanyu, Zhang, Shiliang, Ma, Mingzhen, Luo, Wei, Liu, Riping, Ahuja, Rajeev
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639/766/25
Boron
Humanities and Social Sciences
multidisciplinary
Phosphorus
Pressure
Science
Temperature effects
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description We report on the prediction of the zinc-blende structure BP into a novel C 2/ m phase from 113 to 208 GPa which possesses zigzag phosphorus chain structure, followed by another P 4 2 / 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 C 2/ 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 T c (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 T C , opening a new route to search and design new superconductor materials with zigzag phosphorus chains.
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subjects 119/118
639/301/119
639/766/25
Boron
Humanities and Social Sciences
multidisciplinary
Phosphorus
Pressure
Science
Temperature effects
title Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide
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