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Title: Pressure-induced superconductivity in CaC 2

Abstract

Carbon can exist as isolated dumbbell, 1D chain, 2D plane, and 3D network in carbon solids or carbon-based compounds, which attributes to its rich chemical binding way, including sp-, sp2-, and sp3-hybridized bonds. sp2-hybridizing carbon always captures special attention due to its unique physical and chemical property. Here, using an evolutionary algorithm in conjunction with ab initio method, we found that, under compression, dumbbell carbon in CaC2 can be polymerized first into 1D chain and then into ribbon and further into 2D graphite sheet at higher pressure. The C2/m structure transforms into an orthorhombic Cmcm phase at 0.5 GPa, followed by another orthorhombic Immm phase, which is stabilized in a wide pressure range of 15.2–105.8 GPa and then forced into MgB2-type phase with wide range stability up to at least 1 TPa. Strong electron–phonon coupling λ in compressed CaC2 is found, in particular for Immm phase, which has the highest λ value (0.562–0.564) among them, leading to its high superconducting critical temperature Tc (7.9~9.8 K), which is comparable with the 11.5 K value of CaC6. Our results show that calcium not only can stabilize carbon sp2 hybridization at a larger range of pressure but also can contribute in superconducting behavior,more » which would further ignite experimental and theoretical interest in alkaline–earth metal carbides to uncover their peculiar physical properties under extreme conditions.« less

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1382299
DOE Contract Number:  
SC0001057
Resource Type:
Journal Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Volume: 110; Journal Issue: 23; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University; Journal ID: ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; catalysis (heterogeneous), solar (photovoltaic), phonons, thermoelectric, energy storage (including batteries and capacitors), hydrogen and fuel cells, superconductivity, charge transport, mesostructured materials, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Li, Yan-Ling, Luo, Wei, Zeng, Zhi, Lin, Hai-Qing, Mao, Ho-kwang, and Ahuja, Rajeev. Pressure-induced superconductivity in CaC 2. United States: N. p., 2013. Web. doi:10.1073/pnas.1307384110.
Li, Yan-Ling, Luo, Wei, Zeng, Zhi, Lin, Hai-Qing, Mao, Ho-kwang, & Ahuja, Rajeev. Pressure-induced superconductivity in CaC 2. United States. doi:10.1073/pnas.1307384110.
Li, Yan-Ling, Luo, Wei, Zeng, Zhi, Lin, Hai-Qing, Mao, Ho-kwang, and Ahuja, Rajeev. Mon . "Pressure-induced superconductivity in CaC 2". United States. doi:10.1073/pnas.1307384110.
@article{osti_1382299,
title = {Pressure-induced superconductivity in CaC 2},
author = {Li, Yan-Ling and Luo, Wei and Zeng, Zhi and Lin, Hai-Qing and Mao, Ho-kwang and Ahuja, Rajeev},
abstractNote = {Carbon can exist as isolated dumbbell, 1D chain, 2D plane, and 3D network in carbon solids or carbon-based compounds, which attributes to its rich chemical binding way, including sp-, sp2-, and sp3-hybridized bonds. sp2-hybridizing carbon always captures special attention due to its unique physical and chemical property. Here, using an evolutionary algorithm in conjunction with ab initio method, we found that, under compression, dumbbell carbon in CaC2 can be polymerized first into 1D chain and then into ribbon and further into 2D graphite sheet at higher pressure. The C2/m structure transforms into an orthorhombic Cmcm phase at 0.5 GPa, followed by another orthorhombic Immm phase, which is stabilized in a wide pressure range of 15.2–105.8 GPa and then forced into MgB2-type phase with wide range stability up to at least 1 TPa. Strong electron–phonon coupling λ in compressed CaC2 is found, in particular for Immm phase, which has the highest λ value (0.562–0.564) among them, leading to its high superconducting critical temperature Tc (7.9~9.8 K), which is comparable with the 11.5 K value of CaC6. Our results show that calcium not only can stabilize carbon sp2 hybridization at a larger range of pressure but also can contribute in superconducting behavior, which would further ignite experimental and theoretical interest in alkaline–earth metal carbides to uncover their peculiar physical properties under extreme conditions.},
doi = {10.1073/pnas.1307384110},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
issn = {0027-8424},
number = 23,
volume = 110,
place = {United States},
year = {2013},
month = {5}
}

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