Inelastic X-ray scattering and first-principles study of electron excitations in MgB 2

Abstract

An experimental and theoretical study of electronic excitations in MgB 2 covering the domain of large energy and momentum transfers is reported. Energy-loss spectra for several values of momentum transfers were measured in a polycrystalline sample by means of inelastic X-ray scattering spectroscopy. Ab initio calculations of the dielectric function as well as the energy-loss function were performed in the frame of the time-dependent local density approximation with inclusion of crystal local-field effects. We obtained very good agreement between the experimental and the theoretical energy dispersion of the peak maximum of the loss function. We found that crystal local-field effects are responsible for this agreement at large momenta. Fine structure observed in the measured spectra was interpreted in terms of strong interband transitions predicted by the calculations in the Γ A and Γ K directions. The theoretical dispersion of these features is in good accordance with the experimental data. Further spectral features in the measured spectra due to Mg 2s and 2p core electron excitations are also discussed.