Electronic structure of Nd/sub 2/Fe/sub 14/B
Conference
·
OSTI ID:6737597
The electronic structure of Nd/sub 2/Fe/sub 14/B has been calculated using the first-principles orthogonalized linear combination of atomic orbitals method. The f electrons in Nd are included in the calculation but are treated as localized states in the determination of the Fermi energy. Results are presented for the total density of states (DOS), orbital-decomposed and spin-decomposed partial DOS. The calculated spin-magnetic moments on each of the six Fe sites are in good agreement with the values deduced from neutron scattering experiment. The charge density map and the spin density map on the basal plane of the tetragonal cell show the evidence for covalent bonding between Fe and B atoms and reveal the distortion from the spherically symmetric distribution around the atomic sites.
- Research Organization:
- Missouri Univ., Kansas City (USA). Dept. of Physics
- DOE Contract Number:
- FG02-84ER45170
- OSTI ID:
- 6737597
- Report Number(s):
- CONF-861111-23; ON: DE87008027
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360202* -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
ANGULAR MOMENTUM
BORIDES
BORON COMPOUNDS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
IRON BORIDES
IRON COMPOUNDS
MAGNETIC MOMENTS
NEODYMIUM BORIDES
NEODYMIUM COMPOUNDS
PARTICLE PROPERTIES
RARE EARTH COMPOUNDS
SPIN
TETRAGONAL LATTICES
TRANSITION ELEMENT COMPOUNDS
360202* -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
ANGULAR MOMENTUM
BORIDES
BORON COMPOUNDS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
IRON BORIDES
IRON COMPOUNDS
MAGNETIC MOMENTS
NEODYMIUM BORIDES
NEODYMIUM COMPOUNDS
PARTICLE PROPERTIES
RARE EARTH COMPOUNDS
SPIN
TETRAGONAL LATTICES
TRANSITION ELEMENT COMPOUNDS