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Title: Half-metallic magnetism in Ti 3Co 5-xFe xB 2

Here, bulk alloys and thin films of Fe-substituted Ti 3Co 5B 2 have been investigated by first-principle density-functional calculations. The series, which is of interest in the context of alnico magnetism and spin electronics, has been experimentally realized in nanostructures but not in the bulk. Our bulk calculations predict paramagnetism for Ti 3Co 5B 2, Ti 3Co 4FeB 2 and Ti 3CoFe 4B 2, whereas Ti 3Fe 5B 2 is predicted to be ferromagnetic. The thin films are all ferromagnetic, indicating that moment formation may be facilitated at nanostructural grain boundaries. One member of the thin-film series, namely Ti 3CoFe 4B 2, is half-metallic and exhibits perpendicular easy-axis magnetic anisotropy. The half-metallicity reflects the hybridization of the Ti, Fe and Co 3d orbitals, which causes a band gap in minority spin channel, and the limited equilibrium solubility of Fe in bulk Ti 3Co 5B 2 may be linked to the emerging half-metallicity due to Fe substitution.
ORCiD logo [1] ;  [1] ;  [2] ;  [2] ;  [2] ;  [2] ;  [1]
  1. Indian Institute of Technology, Himachal Pradesh (India)
  2. Univ. of Nebraska, Lincoln, NE (United States)
Publication Date:
Grant/Contract Number:
Published Article
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 7; Journal Issue: 5; Journal ID: ISSN 2158-3226
American Institute of Physics (AIP)
Research Org:
Univ. of Nebraska, Lincoln, NE (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)
Country of Publication:
United States
36 MATERIALS SCIENCE; Magnetic anisotropy; Magnetic films; Lattice constants; Ferromagnetic materials; Magnetic moments
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1393510; OSTI ID: 1421274