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Title
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Role of carbon and nitrogen in and from first-principles calculations
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Author
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Abstract
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| Although Fe2C and Fe2N are technologically important materials, the exact nature of the chemical bonding of C and N atoms and the related impact on the electronic properties are at present unclear. Here, results of first-principles electronic structure calculations for Fe2X (X = C, N) phases are presented. The electronic structure calculations show that the roles of N and C in iron nitrides and carbides are comparable, and that the X-X interactions have significant impact on electronic properties. Accurate analysis of the spatially resolved differences in electron densities reveals a subtle distinction between the chemical bonding and charge transfer of N and C ions. |
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Language
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English
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Source (journal)
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Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
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Publication
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Lancaster, Pa
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2011
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ISSN
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1098-0121
[print]
1550-235X
[online]
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DOI
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10.1103/PHYSREVB.84.094102
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Volume/pages
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84
:9
(2011)
, p. 094102,1-094102,10
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Article Reference
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094102
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ISI
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000294772800003
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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Full text (open access)
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