First-principles study on the ferrimagnetic half-metallic Mn{sub 2}FeAs alloy
- Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083 (China)
- National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083 (China)
Mn-based full-Heusler alloys are kinds of promising candidates for new half-metallic materials. Basing on first principles, the electronic structures and magnetic properties of the Mn{sub 2}FeAs full-Heusler alloy have been investigated in detail. The Hg{sub 2}CuTi-type Mn{sub 2}FeAs compound obeys the Slater-Pauling rule, while the anti-parallel alignment atomic magnetic moments of Mn locating at different sites indicate it a ferrimagnetic alloy. The calculated spin-down bands behave half-metallic character, exhibiting a direct gap of 0.46 eV with a 100% spin polarization at the Fermi level. More studies show the compound would maintain half-metallic nature in a large range of variational lattice constants. We expect that our calculated results may trigger Mn{sub 2}FeAs applying in the future spintronics field. - Graphical abstract: The d orbitals of Mn and Fe atoms split into multi-degenerated levels which create new bonding and nonbonding states. These exchange splitting shift the Fermi level to origin band gap.▪ - Highlights: • The electronic structure and magnetic properties of Mn{sub 2}FeAs full-Heusler alloy were studied. • A total magnetic moment of 3μ{sub B} was obtained for Mn{sub 2}FeAs alloy, following the SP rule M{sub t}=Z{sub t}−24. • The origin of ferrimagnetism and half-metallic character in Mn{sub 2}FeAs were discussed.
- OSTI ID:
- 22475569
- Journal Information:
- Journal of Solid State Chemistry, Vol. 225; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
Similar Records
First-Principle Study of Half-Metallic Ferrimagnet Behavior in Titanium-Based Heusler Alloys Ti{sub 2}FeZ (Z = Al, Ga, and In)
Half-Metallic Ferrimagnetic Characteristics of Co{sub 2}YZ (Z = P, As, Sb, and Bi) New Full-Heusler Alloys: a DFT Study