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. Issue 3 (2nd January 2019)

• Record Type: Journal Article
• Authors: Muhammad, Iltaf; Zhang, Jian‐Min
• Is Part Of: Physica status solidi. Volume 256:Issue 3(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-01-02
• Subjects: electronic structure -- first‐principles calculation -- Heusler alloys -- magnetic properties -- mechanical properties; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201800566
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract : The effects of Pb doping on the structural, electronic, magnetic, and mechanical properties of the TiZrCoTl1− x Pb x ( 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− x Pb x ( x = 0.00, 0.25, 0.50, 0.75, 1.00) alloys are all half‐metallic ferromagnets, and their total magnetic moments µ t satisfy the Slater–Pauling rule µ t = Z t −18, where Z t 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− x Pb x ( x = 0.00, 0.25, 0.50, 0.75, 1.00) alloys are all anisotropic ductile and mechanical stable materials. Abstract : The lattice constant, formation energy, cohesive energy, Curie temperature, and band gap in the spin‐down channel of TiZrCoTl1− x Pb x alloys increase with increasing Pb concentration x . Additionally, all alloys are half‐metallic ferromagnets, and their total magnetic moments (µt ) satisfy the Slater–Pauling rule µt = Z t −18, where Z t is the total number of valence electrons.