Theoretical Investigation of Superconductivity in Diamond: Doping and Pressure Effects
Superconductivity; Doped-diamond; Pressure.
The electronic structure, lattice dynamics and electron-phonon coupling of pure, boron and nitrogen-doped diamond carbon were investigated, within the generalised-gradient and virtual crystal approximations. To examine the influence of impurity content and pressure on the superconductivity of these systems, the electron-phonon coupling constant (λ) and the critical temperature (Tc) were calculated, within concentration from 0-15% and pressures from 0-90 GPa. Regarding the boron-doped diamond, the calculations indicated that this system’s electron-phonon coupling strongly relates to the optical phonon modes, and the estimated critical temperatures matched previous theoretical and experimental results. Regarding the nitrogen-doped case, it was observed that both λ and Tc were
larger than those obtained for the hole-doped case. The most distinguishing feature of this system was it’s rising acoustic contribution to the electron-phonon coupling, which led to significant values for λ and Tc. All scenarios presented a decreasing critical temperature with increasing pressure. In opposition to the other cases, the C0.85N0.15 system exhibited a positive dependence between critical temperature and pressure, leading to an estimate of the superconducting transition to happen at 121.92 K, at 20 GPa.