Electronic, optical, and mechanical properties of superhard cold-compressed phases of carbon

Autor(en)

Haiyang Niu, Pengyue Wei, Yan Sun, Xing-Qiu Chen, Cesare Franchini, D. Z. Li, Yiyi Li

Abstrakt

By means of standard and hybrid density functional theory, we analyzed the electronic, optical, and mechanical properties of the two discovered superhard orthorhombic (W) and monoclinic (M) phases of carbon, synthesized by cold compression. We demonstrated that both phases exhibit a transparent insulating behaviour with indirect band gaps of about 5.4 eV (W) and 4.5 eV (M), and highly isotropic optical spectra, substantially different to those of the related body centered tetragonal C(4) phase. The analysis of the elastic constants and Vickers hardness confirmed that these phases are as hard as the second hardest material c-BC(2)N

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Chinese Academy of Sciences (CAS)

Journal

Applied Physics Letters

Band

99

Anzahl der Seiten

3

ISSN

0003-6951

DOI

https://doi.org/10.1063/1.3610996

Publikationsdatum

2011

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/3fe1862c-4914-46d4-8209-41cba1346f2f