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Title: Impact of excess iron on the calculated electronic and magnetic properties of Co{sub 3–x}Fe{sub x}Si Heusler-compound

Ab initio density functional calculations are performed on the Co{sub 3–x}Fe{sub x}Si alloys with variable iron composition (1≤x≤3). The evolution of the structural, electronic, and magnetic properties is investigated within different levels of approximations. These alloys crystallize in cubic Heusler structures, which evolve from the regular L2₁ structure for Co₂FeSi to the inverse X structure for x≥2. Using on-site Coulomb interactions of U{sub eff}(Co)=3.07 eV and U{sub eff}(Fe)=3.4 eV is found to describe consistently the experimental properties for x≤2. A good agreement between calculated and experimental magnetic moments is found for the cubic inverse Heusler phases without the addition of Hubbard-model. The spin polarization is found to range from 1 for Fe concentrations of x≤2, indicating the half-metallic character, to –0.29 at x=3.
Authors:
 [1] ;  [2]
  1. Laboratoire de la matière condensée et nanosciences, Département de Physique, Faculté des Sciences de Monastir, 5019 Monastir (Tunisia)
  2. Physics Department, The University of Jordan, Amman-11942 (Jordan)
Publication Date:
OSTI Identifier:
22305955
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CARBONATES; COBALT COMPOUNDS; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; ELECTRICAL PROPERTIES; EV RANGE; HEUSLER ALLOYS; INTERACTIONS; IRON COMPOUNDS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; SILICON COMPOUNDS; SPIN ORIENTATION