Journal
PHYSICAL REVIEW LETTERS
Volume 86, Issue 25, Pages 5771-5774Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.86.5771
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We present a first principles investigation of the lattice dynamics and electron-phonon coupling of the superconductor MgB2 and the isostructural A1B(2) within the framework of density functional per turbation theory using a mixed-basis pseudopotential method. Complete phonon dispersion curves and Eliashberg functions alpha F-2 calculated for both systems. The main differences are related to high frequency in-plane boron vibrations, which are strongly softened in MgB2 and exhibit an exceptionally strong electron-phonon coupling. We also report on Raman measurements, which support the theoretical findings. Implications for the superconducting transition temperature are briefly discussed.
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