TY - JOUR
T1 - Novel three dimensional topological nodal line semimetallic carbon
AU - Cheng, Yong
AU - Du, Jinglian
AU - Melnik, Roderick
AU - Kawazoe, Yoshiyuki
AU - Wen, Bin
N1 - Funding Information:
This work was supported by the National Natural Science Foundation of China (Grant No.’s 51121061 , 51131002 , 51372215 ), the Key Basic Research Program of Hebei Province of China (Grant No. 12965135D ) and the Natural Science Foundation for Distinguished Young Scholars of Hebei Province of China (Grant No. E2013203265 ). R. M. acknowledges the support from the NSERC and CRC programs, Canada. The authors also would like to thank the staff of the Center for Computational Materials Science, Institute for Materials Research, Tohoku University for computer support. Y. K. is thankful to the Russian Megagrant Project No. 14.B25.31.0030.
Publisher Copyright:
© 2015 Elsevier Ltd. All rights reserved.
PY - 2016/3/1
Y1 - 2016/3/1
N2 - A new cubic three dimensional carbon phase has been predicted by first-principles calculations. This phase is constructed by triangle graphene sheets, and dubbed as sc-C96. The investigation on its electronic properties has indicated that sc-C96 possesses a topological nodal line semimetal state, which protected by the combination of time reversal and spatial inversion symmetries, and negligible spin-orbit interaction. Due to the cubic symmetry, the Fermi surface of sc-C96 is constituted of three nodal line circles. From the cohesive energy and phonon spectra, we find that sc-C96 is dynamically stable and may be easily synthesized by polymerizing C96 fullerene molecules at a relatively low pressure conditions (∼1 GPa).
AB - A new cubic three dimensional carbon phase has been predicted by first-principles calculations. This phase is constructed by triangle graphene sheets, and dubbed as sc-C96. The investigation on its electronic properties has indicated that sc-C96 possesses a topological nodal line semimetal state, which protected by the combination of time reversal and spatial inversion symmetries, and negligible spin-orbit interaction. Due to the cubic symmetry, the Fermi surface of sc-C96 is constituted of three nodal line circles. From the cohesive energy and phonon spectra, we find that sc-C96 is dynamically stable and may be easily synthesized by polymerizing C96 fullerene molecules at a relatively low pressure conditions (∼1 GPa).
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U2 - 10.1016/j.carbon.2015.11.039
DO - 10.1016/j.carbon.2015.11.039
M3 - Article
AN - SCOPUS:84955292577
SN - 0008-6223
VL - 98
SP - 468
EP - 473
JO - Carbon
JF - Carbon
ER -