Theoretical analysis of the spin-density distributions in Y[sub 2]Fe[sub 17]N[sub 3] and Y[sub 2]Fe[sub 17]C[sub 3]

Journal Article · Tue Nov 15 04:00:00 EST 1994 · Journal of Applied Physics; (United States)

DOI:https://doi.org/10.1063/1.358361· OSTI ID:6671454

Ching, W Y; Huang, M; Zhong, X ^[1]

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

The electronic structures and spin-density distributions in Y[sub 2]Fe[sub 17]N[sub 3] and Y[sub 2]Fe[sub 17]C[sub 3] are calculated using the self-consistent spin-polarized orthogonalized-linear-combination-of-atomic-orbitals method. The N or C atoms are assumed to occupy the (9[ital e]) sites in the rhombohedral structure. The Fe (18[ital f]) and N or C at the (9[ital e]) site form covalent bonds which result in a very nonspherically symmetric spin-density distribution. The calculation shows a reduced moment for the Fe (18[ital f]) sites due to doping. However, the moments at other sites are increased due to lattice expansion. There are some differences in the spin-density distribution between N and C at the (9[ital e]) site. By comparing with the results of calculation on the pure Y[sub 2]Fe[sub 17] at different volumes, changes in moment enhancement and density of states at the Fermi level due to lattice expansion alone and that due to the chemical effect of introducing N or C are separated.

• OSTI ID: 6671454
• Journal Information: Journal of Applied Physics; (United States), Journal Name: Journal of Applied Physics; (United States) Vol. 76:10; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

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