First-principles study on the lattice dynamics of FeSb2

The lattice dynamics of FeSb2 are investigated by first-principles calculations based on a plane wave pseudopotential method. Phonon spectrum and the electron-phonon linewidths at the Gamma-point are obtained using the density-functional perturbation theory within the linear response method. Nine phonon modes are in good agreement with the experimental data, but the B-3g mode shows unusually large disagreement In order to investigate the possibility of anharmonicity of phonon modes, frozen phonon calculations have been performed for the B-1g(1), B-1g(2) and B-3g modes. But the results are all equal to the density-functional perturbation theory calculations, indicating that the phonons are all harmonic. Our calculated electron-phonon linewidth of the B-1g(1) mode is consistent with experimental data, and we also confirm the existence of electron-phonon interactions for the A(g)(1), B-1g(1), and B-1u modes in FeSb2. Published by Elsevier Ltd