First-principles investigation of structural, electronic and dynamical properties in ScAuSn alloy

A theoretical study of structural, electronic and dynamical properties of the ScAuSn is presented by using the density functional theory within the generalized gradient approximation (GGA). The lattice constant of this material is found to be 6.501 Å, which compares very well with the experimental value of 6.419 Å. We have carried out band structure and density of states calculations for ScAuSn. Then, a linear-response approach to the density-functional theory is used to derive the phonon frequencies and density of states.