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Title: First-principles survey on the doping of Ga in Nd{sub 2}Fe{sub 14}B

The preferential site substitution of Fe by Ga and its effect on magnetic moments have been studied in Nd{sub 2}Fe{sub 14}B by a first-principles density functional calculation. The calculated substitution energies of Ga are positive values and unfavorable for the Ga substitution at the sites of 8j{sub 2}, 16k{sub 1}, and 4e, while those are negative values and favorable for the Ga substitution at the sites of 4c, 8j{sub 1}, and 16k{sub 2}, in good agreement with the experimental results. The Ga atom shows a small induced negative moment with a size of about 0.2 μ{sub B.} The magnetic moments of Fe with the nearest neighbor of Ga reduce by about 0.1–0.2 μ{sub B} while the moments of Nd with the Ga nearest neighbors are enhanced slightly. These magnetic moment changes originate from the hybrid of the Ga 4p- with the Fe 3d- or the Nd 5d-electron states.
Authors:
; ;  [1] ;  [1] ;  [2] ;  [3]
  1. Department of Physics, University of Texas at Arlington, Arlington, Texas 76019 (United States)
  2. (China)
  3. Department of Physics, Centre for the Physics of Materials McGill University, Montreal, Quebec H3A 2T8 (Canada)
Publication Date:
OSTI Identifier:
22273932
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 17; Conference: 55. annual conference on magnetism and magnetic materials, Atlanta, GA (United States), 14-18 Nov 2010; 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; CRYSTAL DOPING; DENSITY FUNCTIONAL METHOD; ELECTRONS; IRON BORIDES; MAGNETIC MATERIALS; MAGNETIC MOMENTS; MAGNETISM; NEODYMIUM COMPOUNDS