Bonding and magnetism in Fe-M (M = B,C,Si,N) alloys
Journal Article
·
· Phys. Rev. B: Condens. Matter; (United States)
Self-consistent-field, X..cap alpha.., scattered-wave, molecular-orbital calculations on tetrahedral Fe clusters with (Fe/sub 4/-M) and without (Fe/sub 4/) central M species (M = B,C,Si,N) are described. The results are consistent with similar earlier calculations and go beyond those works in terms of their chemical-physical insights for bonding and magnetism. Two distinct bonding types, polar and covalent, having different consequences are identified. Polar bonding appears to play a greater role in overall stability than does covalent bonding. It mixes s and d character from Fe with s character from the M species forming new s-p-d hybrids localized largely at the M site. Its magnetic effects depend on the amount of d character lost to this bonding. On the other hand, a more covalent bonding strongly mixes Fe d character with M p character. This covalent p-d bond is delocalized relative to the initial states and can dramatically reduce the electronic state density at the Fermi level, thus suppressing moment formation.
- Research Organization:
- Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139
- OSTI ID:
- 6979685
- Journal Information:
- Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 38:6; ISSN PRBMD
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
360204 -- Ceramics
Cermets
& Refractories-- Physical Properties
ALLOYS
BORON ALLOYS
CARBON ADDITIONS
CHEMICAL BONDS
D STATES
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENERGY-LEVEL DENSITY
HYBRIDIZATION
IRON ALLOYS
MAGNETIC PROPERTIES
MOLECULAR ORBITAL METHOD
NITROGEN ADDITIONS
P STATES
PHYSICAL PROPERTIES
S STATES
SILICON ALLOYS
SOLID CLUSTERS
360104* -- Metals & Alloys-- Physical Properties
360204 -- Ceramics
Cermets
& Refractories-- Physical Properties
ALLOYS
BORON ALLOYS
CARBON ADDITIONS
CHEMICAL BONDS
D STATES
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENERGY-LEVEL DENSITY
HYBRIDIZATION
IRON ALLOYS
MAGNETIC PROPERTIES
MOLECULAR ORBITAL METHOD
NITROGEN ADDITIONS
P STATES
PHYSICAL PROPERTIES
S STATES
SILICON ALLOYS
SOLID CLUSTERS