Theoretical calculations on the structures, electronic and magnetic properties of binary 3d transition metal nitrides

The electronic structures of several binary 3d transition metal and iron nitrides, some of which still need to be synthesised, were studied using spin-polarised first principles band structure calculations (TB- LMTO-ASA). The chemical bonding in all compounds was clarified by analysing total and loc...

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Bibliographic Details
Published in:Journal of materials chemistry 1999, Vol.9 (7), p.1527-1537
Main Authors: ECK, B, DRONSKOWSKI, R, TAKAHASHI, M, KIKKAWA, S
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron density of states and band structure of crystalline solids
Electron states
Exact sciences and technology
Methods of electronic structure calculations
Other inorganic compounds
Physics
Plane-wave methods (including augmented plane-wave method)
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Summary:The electronic structures of several binary 3d transition metal and iron nitrides, some of which still need to be synthesised, were studied using spin-polarised first principles band structure calculations (TB- LMTO-ASA). The chemical bonding in all compounds was clarified by analysing total and local densities-of-states (DOS) and crystal orbital Hamilton populations (COHP). The nitrides include ScN, TiN, VN, CrN, MnN, FeN, CoN and NiN, having both NaCl and zincblende type structures. Antibonding metal-metal interactions for higher electron counts are significantly weaker in the zincblende type, favouring this structural alternative for FeN and CoN. 40 refs.
ISSN:0959-9428
1364-5501
DOI:10.1039/a809935i