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Title: Investigations of the electronic and magnetic structures of Co{sub 2}YGa (Y=Cr, Mn) Heusler alloys and their (100) surfaces

Density functional theory calculations are performed to investigate the structural, electronic, and magnetic properties of bulk structures of Co{sub 2}YGa (Y = Cr, Mn) Heusler alloys and the surfaces along the (100) orientation. The bulk structures of both alloys show a ferromagnetic behavior with total magnetic moments of 3.03μ{sub B} and 4.09μ{sub B} and high spin polarizations of 99% and 67% for Co{sub 2}CrGa and Co{sub 2}MnGa, respectively. The surfaces are found to exhibit corrugations due to different relaxations of the surface atoms. For the case of Co{sub 2}CrGa, two surfaces preserve the half metallicity, namely those with Cr-Ga and Ga– terminations with high spin polarizations above 90%, whereas it dropped to about 50% for the other surfaces. However, the spin polarizations of Co-Co and Mn-Ga terminated surfaces remain close to that of bulk Co{sub 2}MnGa alloy, whereas it is suppressed down to 17% for Co– termination. The highest local magnetic moments are found to be 3.26 μ{sub B} and 4.11 μ{sub B} for Cr and Mn surface atoms in Cr-Ga and Mn– terminated surfaces, respectively.
Authors:
 [1]
  1. Physics Department, The University of Jordan, Amman-11942 (Jordan)
Publication Date:
OSTI Identifier:
22271213
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 11; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; CHROMIUM ALLOYS; COBALT ALLOYS; DENSITY FUNCTIONAL METHOD; GALLIUM ALLOYS; HEUSLER ALLOYS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; RELAXATION; SPIN ORIENTATION; SURFACES; YTTRIUM ALLOYS