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Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide
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2015 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 5, article id 8761Article in journal (Refereed) Published
Abstract [en]

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 P4(2)/mnm structure above 208 GPa above using the particle-swarm search method. Strong electron-phonon coupling lambda in compressed BP is found, in particular for C2/m phase with the zigzag phosphorus chain, which has the highest lambda (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 Kto 13 Kvalue 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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2015. Vol. 5, article id 8761
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URN: urn:nbn:se:kth:diva-163444DOI: 10.1038/srep08761ISI: 000350375900034PubMedID: 25737341Scopus ID: 2-s2.0-84924275031OAI: oai:DiVA.org:kth-163444DiVA, id: diva2:801031
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Swedish Foundation for Strategic Research
Note

QC 20150408

Available from: 2015-04-08 Created: 2015-04-07 Last updated: 2017-12-04Bibliographically approved

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