Electronic structure, magnetic moment, charge density, and spin density in Nd/sub 2/Fe/sub 14/B
Journal Article
·
· Appl. Phys. Commun.; (United States)
OSTI ID:6231828
The electronic structure of the complex intermetallic compound, Nd/sub 2/Fe/sub 14/B has been calculated using the first principles of orthogonalized linear combination of atomic orbitals method. The f electrons in Nd are included in the determination of Fermi energy. Results are presented for the total density of states (DOS), orbital-decomposed, site-decomposed, and spin-decomposed partial DOS. The calculated spin-magnetic moments on each of the six inequivalent sites in the iron sublattice are in good agreement with the values deduced from polarized neutron scattering experiments. The charge density map and the spin density map on the basal plane of the tetragonal cell show evidence of covalent bonding between Fe and B atoms and reveal the distortion from the spherically symmetric distribution around the atomic sites.
- Research Organization:
- Univ. of Missouri, Kansas City
- DOE Contract Number:
- FG02-84ER45170
- OSTI ID:
- 6231828
- Journal Information:
- Appl. Phys. Commun.; (United States), Journal Name: Appl. Phys. Commun.; (United States) Vol. 7:1-2; ISSN APCOD
- Country of Publication:
- United States
- Language:
- English
Similar Records
Electronic structure of Nd/sub 2/Fe/sub 14/B
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Electronic structure and spin density of Gd/sub 2/Fe/sub 14/B
Conference
·
Tue Dec 31 23:00:00 EST 1985
·
OSTI ID:6737597
Comparative studies of electronic and magnetic structures in Y/sub 2/Fe/sub 14/B, Nd/sub 2/Fe/sub 14/B, Y/sub 2/Co/sub 14/B, and Nd/sub 2/Co/sub 14/B
Journal Article
·
Mon Nov 30 23:00:00 EST 1987
· Phys. Rev. B: Condens. Matter; (United States)
·
OSTI ID:5530569
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)
·
OSTI ID:5419479
Related Subjects
36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
ALLOYS
ANGULAR MOMENTUM
BORON ALLOYS
CHARGE DENSITY
DATA
ELECTRONIC STRUCTURE
EXPERIMENTAL DATA
INFORMATION
INTERMETALLIC COMPOUNDS
IRON ALLOYS
IRON BASE ALLOYS
MAGNETIC MOMENTS
NEODYMIUM ALLOYS
NUMERICAL DATA
PARTICLE PROPERTIES
RARE EARTH ALLOYS
SPIN
360104* -- Metals & Alloys-- Physical Properties
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
ALLOYS
ANGULAR MOMENTUM
BORON ALLOYS
CHARGE DENSITY
DATA
ELECTRONIC STRUCTURE
EXPERIMENTAL DATA
INFORMATION
INTERMETALLIC COMPOUNDS
IRON ALLOYS
IRON BASE ALLOYS
MAGNETIC MOMENTS
NEODYMIUM ALLOYS
NUMERICAL DATA
PARTICLE PROPERTIES
RARE EARTH ALLOYS
SPIN