Phonon dispersion and electron-phonon coupling in MgB_2 and AlB_2

Abstract

We present a first principles investigation of the lattice dynamics and electron-phonon coupling of the superconductor MgB_2 and the isostructural AlB_2 within the framework of density functional perturbation theory using a mixed-basis pseudopotential method. Complete phonon dispersion curves and Eliashberg functions α^2F are calculated for both systems. We also report on Raman measurements, which support the theoretical findings. The calculated generalized density-of-states for MgB_2 is in excellent agreement with recent neutron-scattering experiments. The main differences in the calculated phonon spectra and α^2F are related to high frequency in-plane boron vibrations. As compared to AlB_2, they are strongly softened in MgB_2 and exhibit an exceptionally strong coupling to electronic states at the Fermi energy. The total coupling constants are λ_{MgB_2}=0.73 and λ_{AlB_2}=0.43. Implications for the superconducting transition temperature are briefly discussed.

10 pages, 4 figures, to appear in Phys. Rev. Lett