Electronic structure and Fe moment distribution in a -Fe sub 1 minus x B sub x glass by first-principles calculations

Journal Article · Fri Nov 15 04:00:00 EST 1991 · Journal of Applied Physics; (United States)

DOI:https://doi.org/10.1063/1.349976· OSTI ID:5193125

Ching, W Y; Xu, Y ^[1]

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1. Department of Physics, University of Missouri, Kansas City, Missouri (USA)

The electronic structure and the magnetic properties of {ital a}-Fe{sub 80}B{sub 20} glass have been studied by a first-principles approach. A large periodic model containing 160 Fe atoms and 40 B atoms is constructed by the Monte Carlo method. The spin polarized electronic structure of this glass model is calculated within the local density approximation using the orthogonalized linear combination of atomic orbitals method. The potential used is obtained from the self-consistent band structure calculation of ferromagnetic Fe{sub 3}B. We find that the presence of B has not only reduced the average Fe moment per site, but has also significantly changed the shape of the distribution curve of the moment. The density of states for the spin-up and spin-down bands at the Fermi level in {ital a}-Fe{sub 80}B{sub 20} are comparable, in sharp contrast to that of pure {ital a}-Fe. The B atoms are found to be slightly polarized in opposite direction to the moments of Fe as in the crystalline Fe--B compounds.

• DOE Contract Number: FG02-84ER45170
• OSTI ID: 5193125
• Journal Information: Journal of Applied Physics; (United States), Journal Name: Journal of Applied Physics; (United States) Vol. 70:10; ISSN 0021-8979; ISSN JAPIA
• Country of Publication: United States
• Language: English

Related Subjects

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BORON ALLOYS
ELECTRONIC STRUCTURE
IRON ALLOYS
LCAO METHOD
MAGNETIC MOMENTS
MONTE CARLO METHOD