First-principles calculation of orbital moment distribution in amorphous Fe

Journal Article · Sun May 15 04:00:00 EDT 1994 · Journal of Applied Physics; (United States)

DOI:https://doi.org/10.1063/1.356800· OSTI ID:7284280

Zhong, X; Ching, W Y ^[1]

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

A model calculation on a large periodic unit cell of amorphous Fe containing 200 atoms is carried out to determine the distribution of its local orbital moments. A spin-polarized orthogonalized linear combination of atomic orbitals method including spin-orbit coupling is used for the calculation of the electronic structure. It is shown that spin-orbit coupling brings about a small change in the density of states for amorphous Fe. The average orbital moment in amorphous Fe is found to be 0.01 [mu][sub [ital B]], which is much smaller than the value of 0.09 [mu][sub [ital B]] for crystalline fcc Fe. The distribution of orbital moments over various sites is rather broad, indicating a strong quenching effect as a result of variation in the local structure in the amorphous case. It is speculated that such ground-state properties are favorable to the formation of the spin glass phase.

• OSTI ID: 7284280
• Journal Information: Journal of Applied Physics; (United States), Journal Name: Journal of Applied Physics; (United States) Vol. 75:10; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
AMORPHOUS STATE
ANGULAR MOMENTUM
CALCULATION METHODS
COUPLING
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
GROUND STATES
INTERMEDIATE COUPLING
IRON
L-S COUPLING
LCAO METHOD
MAGNETIC MOMENTS
METALS
ORBITAL ANGULAR MOMENTUM
SPIN GLASS STATE
TRANSITION ELEMENTS