A first-principles plane wave method was used, together with the new relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter and the pseudopotential of the Troullier–Martins scheme, to calculate the electron–phonon coupling constant λ of superconducting MgB2. The calculated results showed that there was a peak at about 300–350/cm in the electron–phonon spectral functional α2F(ω), due to coupling of the electrons to the acoustic phonon, and the relativistic effect appears in the high frequencies zone. All the results agree well with the present and previous experimental data.

First-Principles Calculation for the Electron–Phonon Coupling Constant of Superconducting MgB2. X.R.Chen, H.Z.Guo, L.C.Cai, J.Gao: Chinese Physics Letters, 2005, 22, 1504-6