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Title: First-principles study on the ferrimagnetic half-metallic Mn{sub 2}FeAs alloy

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.
Authors:
 [1] ;  [2] ; ;  [1] ;  [1] ;  [3]
  1. Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083 (China)
  2. National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083 (China)
  3. (China)
Publication Date:
OSTI Identifier:
22475569
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 225; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ELECTRONIC STRUCTURE; EV RANGE; FERMI LEVEL; FERRIMAGNETISM; HEUSLER ALLOYS; IRON ARSENIDES; LATTICE PARAMETERS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MANGANESE BASE ALLOYS; MANGANESE COMPOUNDS; SPIN; SPIN ORIENTATION; VARIATIONAL METHODS