First-principle prediction of half-metallic ferrimagnetism in Mn-based full-Heusler alloys with highly ordered structure

• Published in: Journal of magnetism and magnetic materials 2013-05, Vol.333, p.162-168
• Main Authors: Zenasni, H., Faraoun, H.I., Esling, C.
• Format: Article
• Language: English
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Correlation; Deviation; Electron density of states and band structure of crystalline solids; Electron states; Electronics; Exact sciences and technology; Ferrimagnetism; Gallium base alloys; Half-metallic ferromagnet; Heusler alloy; Heusler alloys; Magnetic moment; Magnetic properties and materials; Manganese base alloys; Mathematical analysis; Physics; Spin arrangements in magnetically ordered materials (including neutron and spin-polarized electron studies, synchrotron-source x-ray scattering, etc.); Spin polarization
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2013.01.003

We have investigated the electronic and magnetic structures of Heusler alloys L21 Mn2TiZ (Z=Al, As, Bi, Ga, Ge, Sb, Si, and Sn) using spin-polarized density functional theory within the generalized gradient approximation (DFT-GGA) for electron exchange and correlation. Our results show that the highly-ordered Mn2TiZ alloys have a half-metallic ferrimagnetic character at their respective equilibrium lattice constants. The calculated total magnetic moment is in good agreement with the Slater–Pauling rule, except for a small deviation. ► Half-metallic Heusler alloys have promising applications in spintronic devices. ► DFT was used to calculate the e-structure and magnetism of Mn based Heusler alloys. ► Ferri- are energetically more favorable than non-magnetic states in L21 structure. ► The total magnetic moments of the alloys accurately scale with Slater–Pauling rule. ► The Z component determines lattice parameter and e-localization in these alloys.