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Pressure-induced superconductivity in CaC2.

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-, 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 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 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.

journal_name

Proc Natl Acad Sci U S A

journal_title

Proceedings of the National Academy of Sciences of the United States of America

authors

Li YL,Luo W,Zeng Z,Lin HQ,Mao HK,Ahuja R

doi

10.1073/pnas.1307384110

subject

Has Abstract

pub_date

2013-06-04 00:00:00

pages

9289-94

issue

23

eissn

0027-8424

issn

1091-6490

pii

1307384110

journal_volume

110

pub_type

杂志文章

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