Structural, Electronic, Mechanical, Vibrational and Superconducting Properties of Pd2ZrAl: A DFT Study

Abstract

We have applied first-principles density functional theory calculations to investigate the structural, electronic, mechanical vibrational and superconducting properties of Pd2ZrAl. Our results reveal some interesting properties about the full Heusler alloy we studied. We observed that the compound is energetically stable in the non-magnetic cubic phase. The electronic property of the compound  reveal a metallic behaviour with the presence of van Hove singularity around the Fermi energy which indicates that the compound is a superconductor. The mechanical properties show that the full-Heusler alloy is mechanically stable and having a ductile characteristics. The phonon dispersion curve reveals that the compound is dynamically stable due to the absence of negative frequencies.  Pd2ZrAl  crystallizes in the Cu2MnAl-type structure with space group Fm3m(no.225). The mechanical stability of the cubic structure satisfies the stability criteria. The phonon spectrum consists of three acoustic modes and optical modes, with one optical mode within 200-250cm-1 and two others within 120-180cm-1. These results demonstrate the structural stability and superconducting potential of Pd2ZrAl.