First-principles study on the structure, elastic and electronic properties of hexagonal HfPtAl under pressure

We have investigated the structure, elastic and electronic properties in hexagonal HfPtAl by a first-principles ultrasoft pseudopotential of the plane wave within the density functional theory (DFT) plus the generalized gradient approximation (GGA) in the scheme of Perdew–Burke–Ernzerhof (PBE). All properties are calculated as a function of external pressure. The results of structural parameters have a good agreement with reported experiments and can predict the properties under pressure well. The hexagonal HfPtAl is mechanically stable and behaves in a ductile manner. The TDOS is occupied by Pt-d, Hf-d and Al-p.

► Properties of HfPtAl under pressure were studied using DFT and GGA. ► HfPtAl is mechanically stable and behaves in a ductile manner. ► The TDOS is occupied by Pt-d, Hf-d and Al-p. ► The results agree well with reported experiments.