Electronic structures of FeB, Fe sub 2 B, and Fe sub 3 B compounds studied using first-principles spin-polarized calculations

Journal Article · Sat Sep 01 00:00:00 EDT 1990 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.42.4460· OSTI ID:6436901

Ching, W Y; Xu, Y ^[1]; Harmon, B N; Ye, J; Leung, T C ^[2]

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1. Department of Physics, University of Missouri-Kansas City, Kansas City, MO (USA)
2. Ames Laboratory, Ames, IA (USA) Department of Physics, Iowa State University, Ames, IA (USA)

The band structures of the ferromagnetic compounds FeB, Fe{sub 2}B, and Fe{sub 3}B were calculated using a spin-polarized version of the first-principles self-consistent orthogonalized linear-combination-of-atomic-orbitals method. Results on the band structure, density of states (DOS), and site-, orbital-, and spin-decomposed partial DOS are presented. Mulliken population analysis indicates B to be an electron accepter in these compounds due to the low-lying levels of the B 2{ital s} and B 2{ital p} states relative to the Fermi level. It is also shown that the moment on B is slightly polarized opposite to the Fe moments. The magnetic structure and bonding in these three compounds are further revealed by the presentation of contour maps for the charge density and the spin density. Our calculation shows an average spin magnetic moment of 1.26, 1.95, and 1.94{mu}{sub {ital B}} per Fe site and {minus}0.10, {minus}0.23, and {minus}0.29{mu}{sub {ital B}} per B site in FeB, Fe{sub 2}B, and Fe{sub 3}B, respectively. The results are in reasonable agreement with photoemission and neutron-scattering measurements. The nature of the Fe-B bond is discussed in connection with the electronic structure of Nd{sub 2}Fe{sub 14}B intermetallic compounds and that of the Fe{sub 1{minus}{ital x}}B{sub {ital x}} metallic glasses.

• DOE Contract Number: FG02-84ER45170; W-7405-ENG-82
• OSTI ID: 6436901
• Journal Information: Physical Review, B: Condensed Matter; (USA), Vol. 42:7; ISSN 0163-1829
• Country of Publication: United States
• Language: English

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