Title Role of carbon and nitrogen in $Fe_{2}C$ and $Fe_{2}N$ from first-principles calculations Author Fang, C.M. van Huis, M.A. Jansen, J. Zandbergen, H.W. Faculty/Department Faculty of Sciences. Physics Publication type article Publication 2011 Lancaster, Pa , 2011 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 E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000294772800003&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000294772800003&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000294772800003&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle