AB-INITIO STUDY OF STRUCTURAL, ELECTRONIC, AND PHONON DISPERSION PROPERTIES OF V2PbC MAX PHASE

Abstract

Density functional theory calculations have been used to investigate the structural, electronic, and phonon dispersion properties of the V₂PbC MAX phase. The materials space group remains unaltered after variable cells have been relaxed. Computed phonon results show that V₂PbC is ductile and anisotropic. The electronic bands and density of states show metallic behaviour with impacts at and around the Fermi energy level originating mostly from the V-3D, Pb-6P, and C-2P orbitals. A set of phonon frequencies has been obtained by analyzing the forces connected to a systematic set of displacements. All phonon branches are positive, indicating that V₂PbC is dynamically stable.