Electronic structure and spin density of Gd/sub 2/Fe/sub 14/B

Journal Article · Fri Apr 15 00:00:00 EDT 1988 · J. Appl. Phys.; (United States)

DOI:https://doi.org/10.1063/1.340645· OSTI ID:5419479

Ching, W Y; Gu, Z

The electronic structure of Gd/sub 2/Fe/sub 14/B has been calculated using the spin-polarized orthogonalized linear combination of atomic orbitals method. The use of the band approach to study the magnetic properties of the rare-earth iron-boron compounds should be more valid in the case of Gd/sub 2/Fe/sub 14/B because of the exactly half-filled f shell of the Gd atom, which has a zero orbital angular momentum. The calculated total spin magnetic moment of 18.41 ..mu../sub B/ per formula unit is in good agreement with experiment, and the site-decomposed Fe moments show that the j/sub 2/ site has the highest and the e site has the smallest moment. Other results presented include total and partial density of states and the spin density distributions on the basal and (110) plane. The positive spin density from the Fe sites shows a network type of structure parallel to the c axis. These and other results are compared with those calculated for Nd/sub 2/Fe/sub 14/B.

• Research Organization: Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110
• OSTI ID: 5419479
• Journal Information: J. Appl. Phys.; (United States), Vol. 63:8
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
BORON ALLOYS
ELECTRONIC STRUCTURE
MAGNETIC PROPERTIES
GADOLINIUM ALLOYS
IRON ALLOYS
BAND THEORY
FERMI LEVEL
SPIN
ALLOYS
ANGULAR MOMENTUM
ENERGY LEVELS
PARTICLE PROPERTIES
PHYSICAL PROPERTIES
RARE EARTH ALLOYS
360104* - Metals & Alloys- Physical Properties