On the heat capacities of SbSI and SbSBr

Abstract

We investigated the heat capacities of SbSI and SbSBr using ab-initio calculations based on the density-functional theory. The full-potential linearized augmented plane wave method was used with the generalized gradient approximation. To benchmark our calculations, we compared the lattice heat capacity at constant volume with the available experimental data. Our investigations indicate that theoretical results from first-principles are consistent with experimental measurements. The observed discrepancies are created due to anharmonic effects at the phase transition region and may be influenced by crystal growing techniques or by crystal deviation from stoichiometry.