Resonant inelastic x-ray scattering (RIXS) spectra of magnesium diboride

TL;DR

This paper uses theoretical calculations to analyze RIXS spectra of magnesium diboride, predicting spectral features related to B pi-band excitations and comparing well with experimental data at certain angles.

Contribution

It presents a detailed theoretical estimation of B K-emission spectra in MgB₂, including predictions of resonant features linked to antibonding pi-band excitations.

Findings

Good agreement with experimental spectra at 60° incidence angle

Prediction of a new resonant feature below Fermi energy at 75°

Identification of excitations to the antibonding B pi-band near the L-H line

Abstract

Using the tight-binding linear muffin-tin orbitals method, the soft x-ray fluorescence K-emission spectra of boron in MgB_2, excited close to the absorption edge, are estimated. In the calculations the angle of incidence between the direction of the incoming photon and the hexagonal axis of the specimen is 60 degrees and 75 degrees. Comparison with experiment is possible in the former case where good agreement is found. Furthermore, another resonant feature below the Fermi energy is predicted for the larger angle. This feature can be related to the excitations to the antibonding B pi-band in the neighbourhood of the L-H line in the Brillouin zone.