Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide.
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-11.5 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.
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, P.R. China.
Xinyu
X
Zhang
Metallurgy and Materials Science Research Institute, Chulalongkorn University, Bangkok 10330, Thailand.
Jiaqian
J
Qin
Department of Physics and Engineering Physics, University of Saskatchewan, Saskatchewan, Canada, S7N 5E2.
Hanyu
H
Liu
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, P.R. China.
Shiliang
S
Zhang
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, P.R. China.
Mingzhen
M
Ma
1] Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University, SE-751 20 Uppsala, Sweden [2] Quantum Functional Semiconductor Research Center, Physics Department, Dongguk University, Chung gu, Seoul 100-715, Korea.
Wei
W
Luo
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, P.R. China.
Riping
R
Liu
1] Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University, SE-751 20 Uppsala, Sweden [2] Applied Material Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Sweden [3] Quantum Functional Semiconductor Research Center, Physics Department, Dongguk University, Chung gu, Seoul 100-715, Korea.
Rajeev
R
Ahuja