Electronic structure and spin-density distribution in Y[sub 2]Fe[sub 17] (abstract)

Journal Article · Sun May 15 04:00:00 EDT 1994 · Journal of Applied Physics; (United States)

DOI:https://doi.org/10.1063/1.356743· OSTI ID:6674489

Huang, M; Ching, W Y ^[1]

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1. Department of Physics, University of Missouri, Kansas City, Missouri 64110 (United States)

We have calculated the spin-polarized band structure of the Y[sub 2]Fe[sub 17] compound in the rhombohedral structure using the first-principles self-consistent orthogonalized linear combination of atomic orbitals method in the local spin-density approximation. Using a real space integration scheme, we have obtained the site-decomposed magnetic moments as follows: [minus]0.28[mu][sub [ital B]] on Y-6(c), 2.54[mu][sub [ital B]] on Fe-6(c), 2.08[mu][sub [ital B]] on Fe-9(d), 2.28[mu][sub [ital B]] on Fe-18(f), and 2.10 on Fe-18(h). Similar values are obtained when the more traditional Mulliken scheme is used. The calculated spin magnetic moments are in good agreement with Moessbauer data but are somewhat larger than these obtained by Coehoorn using the linear muffin-tin orbitals (LMTO) method.[sup 1] The calculated density of states are similar to that of Coehoorn's. In order to have a better insight on the magnetic structure of Y[sub 2]Fe[sub 17], the real space spin density distributions are plotted and it is shown that the negative spin density on the Y site extends to a fairly large region. We will extend our calculation to Nd[sub 2]Fe[sub 17] crystal and to cases in which the Fe atoms are selectively substituted by Al, Si, and Ga, as well as the effect of the N addition. Previous OLCAO calculations[sup 2,3] on Nd[sub 2]Fe[sub 17]N systems were nonself-consistent and therefore less reliable.

• OSTI ID: 6674489
• Journal Information: Journal of Applied Physics; (United States), Journal Name: Journal of Applied Physics; (United States) Vol. 75:10; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ALLOYS
CALCULATION METHODS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
ENERGY-LEVEL DENSITY
INTERMETALLIC COMPOUNDS
IRON COMPOUNDS
LCAO METHOD
MAGNETIC MOMENTS
TRANSITION ELEMENT COMPOUNDS
TRIGONAL LATTICES
YTTRIUM COMPOUNDS