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

Journal Article · Wed May 07 04:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4860938· OSTI ID:22273932

Zhang, Qiming; Ma, Yilong ^[1]; Altounian, Z. ^[2]

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1. Department of Physics, University of Texas at Arlington, Arlington, Texas 76019 (United States)
2. Department of Physics, Centre for the Physics of Materials McGill University, Montreal, Quebec H3A 2T8 (Canada)

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.

• OSTI ID: 22273932
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 17 Vol. 115; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ATOMS
CRYSTAL DOPING
DENSITY FUNCTIONAL METHOD
ELECTRONS
IRON BORIDES
MAGNETIC MATERIALS
MAGNETIC MOMENTS
MAGNETISM
NEODYMIUM COMPOUNDS