First‐Principles Predictions on the Effects of Pb Doping on the Structural, Electronic, Magnetic, and Mechanical Properties of the TiZrCoTl1−xPbx (x = 0.00, 0.25, 0.50, 0.75, 1.00) Quaternary Heusler Alloys

Abstract

The effects of Pb doping on the structural, electronic, magnetic, and mechanical properties of the TiZrCoTl1−xPbx (x = 0.00, 0.25, 0.50, 0.75, 1.00) alloys have been investigated by first‐principles calculations based on density functional theory. The results show that the lattice constant, the absolute value of the formation energy, cohesive energy, and Curie temperature increase with increasing Pb concentration. The TiZrCoTl1−xPbx (x = 0.00, 0.25, 0.50, 0.75, 1.00) alloys are all half‐metallic ferromagnets, and their total magnetic moments µt satisfy the Slater–Pauling rule µt = Zt−18, where Zt is the total number of valence electrons. In the spin‐down channel, the Fermi level shifts upwards and band gap increases with increasing Pb concentration. The TiZrCoTl1−xPbx (x = 0.00, 0.25, 0.50, 0.75, 1.00) alloys are all anisotropic ductile and mechanical stable materials.