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

Abstract

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.

Authors:
;  [1]; ; ;  [2]
  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)
Publication Date:
OSTI Identifier:
6436901
DOE Contract Number:  
FG02-84ER45170; W-7405-ENG-82
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter; (USA)
Additional Journal Information:
Journal Volume: 42:7; Journal ID: ISSN 0163-1829
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; IRON BORIDES; ELECTRONIC STRUCTURE; BONDING; ENERGY-LEVEL DENSITY; FERMI LEVEL; FERROMAGNETIC MATERIALS; MAGNETIC PROPERTIES; MOLECULAR ORBITAL METHOD; NEUTRON DIFFRACTION; PHOTOEMISSION; BORIDES; BORON COMPOUNDS; COHERENT SCATTERING; DIFFRACTION; EMISSION; ENERGY LEVELS; FABRICATION; IRON COMPOUNDS; JOINING; MAGNETIC MATERIALS; MATERIALS; PHYSICAL PROPERTIES; SCATTERING; SECONDARY EMISSION; TRANSITION ELEMENT COMPOUNDS; 360204* - Ceramics, Cermets, & Refractories- Physical Properties

Citation Formats

Ching, W Y, Xu, Y, Harmon, B N, Ye, J, and Leung, T C. Electronic structures of FeB, Fe sub 2 B, and Fe sub 3 B compounds studied using first-principles spin-polarized calculations. United States: N. p., 1990. Web. doi:10.1103/PhysRevB.42.4460.
Ching, W Y, Xu, Y, Harmon, B N, Ye, J, & Leung, T C. Electronic structures of FeB, Fe sub 2 B, and Fe sub 3 B compounds studied using first-principles spin-polarized calculations. United States. doi:10.1103/PhysRevB.42.4460.
Ching, W Y, Xu, Y, Harmon, B N, Ye, J, and Leung, T C. Sat . "Electronic structures of FeB, Fe sub 2 B, and Fe sub 3 B compounds studied using first-principles spin-polarized calculations". United States. doi:10.1103/PhysRevB.42.4460.
@article{osti_6436901,
title = {Electronic structures of FeB, Fe sub 2 B, and Fe sub 3 B compounds studied using first-principles spin-polarized calculations},
author = {Ching, W Y and Xu, Y and Harmon, B N and Ye, J and Leung, T C},
abstractNote = {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.},
doi = {10.1103/PhysRevB.42.4460},
journal = {Physical Review, B: Condensed Matter; (USA)},
issn = {0163-1829},
number = ,
volume = 42:7,
place = {United States},
year = {1990},
month = {9}
}