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Pressure-induced superconductivity in CaC2

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 -, sp 2 -, and sp 3 -hybridized bonds. sp 2 -hybridizing carbon always captures special attention due to its unique ph... Full description

Journal Title: Proceedings of the National Academy of Sciences 04 June 2013, Vol.110(23), p.9289
Main Author: Yan-Ling Li
Other Authors: Wei Luo , Zhi Zeng , Hai-Qing Lin , Ho-Kwang Mao , Rajeev Ahuja
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 0027-8424 ; E-ISSN: 1091-6490 ; DOI: 10.1073/pnas.1307384110
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recordid: pnas_s110_23_9289
title: Pressure-induced superconductivity in CaC2
format: Article
creator:
  • Yan-Ling Li
  • Wei Luo
  • Zhi Zeng
  • Hai-Qing Lin
  • Ho-Kwang Mao
  • Rajeev Ahuja
subjects:
  • Sciences (General)
ispartof: Proceedings of the National Academy of Sciences, 04 June 2013, Vol.110(23), p.9289
description: 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 -, sp 2 -, and sp 3 -hybridized bonds. sp 2 -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 CaC 2 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 MgB 2 -type phase with wide range stability up to at least 1 TPa. Strong electron–phonon coupling λ in compressed CaC 2 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 T c (7.9∼9.8 K), which is comparable with the 11.5 K value of CaC 6 . Our results show that calcium not only can stabilize carbon sp 2 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.
language: eng
source:
identifier: ISSN: 0027-8424 ; E-ISSN: 1091-6490 ; DOI: 10.1073/pnas.1307384110
fulltext: fulltext_linktorsrc
issn:
  • 0027-8424
  • 00278424
  • 1091-6490
  • 10916490
url: Link


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descriptionCarbon 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 -, sp 2 -, and sp 3 -hybridized bonds. sp 2 -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 CaC 2 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 MgB 2 -type phase with wide range stability up to at least 1 TPa. Strong electron–phonon coupling λ in compressed CaC 2 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 T c (7.9∼9.8 K), which is comparable with the 11.5 K value of CaC 6 . Our results show that calcium not only can stabilize carbon sp 2 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.
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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 -, sp 2 -, and sp 3 -hybridized bonds. sp 2 -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 CaC 2 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 MgB 2 -type phase with wide range stability up to at least 1 TPa. Strong electron–phonon coupling λ in compressed CaC 2 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 T c (7.9∼9.8 K), which is comparable with the 11.5 K value of CaC 6 . Our results show that calcium not only can stabilize carbon sp 2 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.

pubNational Acad Sciences
doi10.1073/pnas.1307384110
urlhttp://www.pnas.org/content/110/23/9289.abstract
lad01Proceedings of the National Academy of Sciences
pages9289-9294
date2013-06-04