Title
Role of carbon and nitrogen in <tex>$Fe_{2}C$</tex> and <tex>$Fe_{2}N$</tex> from first-principles calculations Role of carbon and nitrogen in <tex>$Fe_{2}C$</tex> and <tex>$Fe_{2}N$</tex> from first-principles calculations
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Lancaster, Pa ,
Subject
Physics
Source (journal)
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
Volume/pages
84(2011) :9 , p. 094102,1-094102,10
ISSN
1098-0121
Article Reference
094102
ISI
000294772800003
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
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.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/5a1738/173dc6b7.pdf
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