Anharmonic phonon frequency shift in MgB2

Details Anharmonic phonon frequency shift in MgB2 Anharmonic phonon frequency shift in MgB2

2003-06-25

arxiv.org/abs/cond-mat/0306650v1

Physics

Condensed Matter

Superconductivity

4 pages, 1 figure

Scientific paper

10.1103/PhysRevB.68.220509

We compute the anharmonic shift of the phonon frequencies in MgB2, using density functional theory. We explicitly take into account the scattering between different phonon modes at different q-points in the Brillouin zone. The shift of the E2g mode at the Gamma point is +5 % of the harmonic frequency. This result comes from the cancellation between the contributions of the four- and three-phonon scattering, respectively +10 % and -5 %. A similar shift is predicted at the A point, in agreement with inelastic X-ray scattering phonon-dispersion measurements. A smaller shift is observed at the M point.

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