2009/10/27 by M. Ali, A.K.M.A. Islam, Ali, M. M. +5
Engineering · Materials Science · #Boron and Carbon Nanomaterials Research #Diamond and Carbon-based Materials Research #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Metal and Thin Film Mechanics #Superconductivity (cond-mat.supr-con)
paper · pdf · doi:10.48550/arxiv.0910.5083
openalex publication_date 2009/10/27 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
Two possible phases of superhard material BC3 originating from the cubic diamond structure are investigated by ab initio pseudopotential density functional method using generalized gradient approximation (GGA). We calculate their elastic constants, electronic band structure, and density of states (DOS). Full phonon frequencies, electron-phonon coupling constant and possible superconducting Tc of the metallic phase with tetragonal symmetry (t-BC3, space group P-42m) have for the first time been investigated at 5 and 10 GPa. The calculated electron-phonon coupling (0.67) and the logarithmically-averaged frequency (862 cm-1) show superconductivity for the undoped t-BC3 with Tc = 20 K at 5 GPa, which decreases to 17.5 K at 10 GPa. Keywords: Superhard BC3, Band structure, Phonon spectra, Superconductivity PACS: 62.20.-x, 71.15.Mb, 74.10.+v, 74.20.Pq, 74.25.Kc