Two-phonon contributions to inelastic x-ray scattering spectra of MgB2

Abstract

Two-phonon contributions to meV-resolved inelastic x-ray scattering spectra of MgB2 at 300K are identified, in good agreement, in both intensity and energy, with a harmonic calculation using the force constant matrix from ab-inito LDA calculations. This contribution impacts the determination of the linewidth of the E2g phonon mode that is so important for the high Tc of this material. To the best of our knowledge, this is the first observation of peaks in measurements of phonon dispersion (q>0) due to 2-phonon scattering in a non-rare-gas solid.

arXiv comment8 Pages, 4 Figures Please reference Phys. Rev. B 75, 020505(R), 2007

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• Ab initio calculation of low-energy collective charge-density excitations in MgB2
• Efficient first-principles methodology for the calculation of the all-phonon inelastic scattering in solids
• Multi-phonon diffuse scattering in solids from first-principles: Application to layered crystals and 2D materials
• Introduction to High-Resolution Inelastic X-Ray Scattering
• LO-mode phonon of KCl and NaCl at 300 K by inelastic X ray scattering measurements and first principles calculations