Electronic, optical, and mechanical properties of superhard cold-compressed phases of carbon
- Author(s)
- Haiyang Niu, Pengyue Wei, Yan Sun, Xing-Qiu Chen, Cesare Franchini, D. Z. Li, Yiyi Li
- Abstract
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(s)
- Computational Materials Physics
- External organisation(s)
- Chinese Academy of Sciences (CAS)
- Journal
- Applied Physics Letters
- Volume
- 99
- No. of pages
- 3
- ISSN
- 0003-6951
- DOI
- https://doi.org/10.1063/1.3610996
- Publication date
- 2011
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/3fe1862c-4914-46d4-8209-41cba1346f2f