First-principles study on the mechanics, optical, and phonon properties of carbon chains*

Project supported by the National Natural Science Foundation of China (Grant No. 11672087), the Strategic Programs for Innovative Research (SPIRE), the Computational Materials Science Initiative (CMSI), and the Yukawa International Program for Quark-Hadron Sciences at YITP, Kyoto University, Japan.

Li Jin-Ping1, †, Meng Song-He1, Lu Han-Tao2, Tohyama Takami3
       

(color online) (a) The band structure along high-symmetry points in the Brillouin zone and (b) the total DOS of polyyne.