Distribution of iron moments in a -Fe glass by first-principles spin-polarized calculations

Journal Article · Mon Apr 15 04:00:00 EDT 1991 · Journal of Applied Physics; (USA)

DOI:https://doi.org/10.1063/1.348009· OSTI ID:5694392

Xu, Y; He, Y; Ching, W Y ^[1]

---

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

We have studied the electronic structure and the distribution of magnetic moments in amorphous Fe metallic glass by means of first-principles calculations. Large periodic models containing 100 and 200 atoms in a cubic cell are constructed using the Monte Carlo technique. The electronic structures are calculated within the real-space OLCAO scheme using the spin-polarized potentials obtained from the crystalline calculation. Results are presented for the spin-projected density of states (DOS), the partial DOS, and spin magnetic moments. It is shown that spin moments in {ital a}-Fe is mainly determined by the minority spin band because the Fermi level is located near the middle of this band. The site-specific distribution of Fe moments in an amorphous environment is analyzed as a function of local short-range order such as the number of nearest-neighbor atoms and the average nearest-neighbor distances. Extension of similar calculations to {ital a}-Fe{sub 1{minus}{ital x}}--B{sub {ital x}} metallic glasses is also discussed.

• DOE Contract Number: FG02-84ER45170
• OSTI ID: 5694392
• Journal Information: Journal of Applied Physics; (USA), Journal Name: Journal of Applied Physics; (USA) Vol. 69:8; ISSN 0021-8979; ISSN JAPIA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
656002 -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
AMORPHOUS STATE
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY-LEVEL DENSITY
IRON
LCAO METHOD
MAGNETIC MOMENTS
METALLIC GLASSES
METALS
MONTE CARLO METHOD
ORIENTATION
POTENTIALS
SPIN ORIENTATION
TRANSITION ELEMENTS