Lattice dynamics of β-FeSi2 from first-principles calculations

The structure, lattice dynamics, and some thermodynamic properties of β-FeSi2 were investigated using first-principles calculations that are based on density functional theory. The fully relaxed structure parameters of β-FeSi2 are in good agreement with previous experimental data. The linear response method is applied in order to determine the phonon dispersion relations, phonon density of states, and the Born effective charge. The computed thermodynamic quantities such as vibrational entropy, specific heat, and Debye temperature are in agreement with previous experimental data.