Lattice dynamics of FeSb2

Abstract

The lattice dynamics of FeSb2 is investigated by the first-principles DFT calculations and Raman spectroscopy. All Raman and infra-red active phonon modes are properly assigned. The calculated and measured phonon energies are in good agreement except for the B3g symmetry mode. We have observed strong mixing of the Ag symmetry modes, with the intensity exchange in the temperature range between 210 K and 260 K. The Ag modes repulsion increases by doping FeSb2 with Co. There are no signatures of the electron-phonon interaction for these modes.