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Author Fang, C.M.; van Huis, M.A.; Jansen, J.; Zandbergen, H.W. url  doi
openurl 
  Title Role of carbon and nitrogen in Fe2C and Fe2N from first-principles calculations Type A1 Journal article
  Year (down) 2011 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 84 Issue 9 Pages 094102-094102,10  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  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.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000294772800003 Publication Date 2011-09-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 24 Open Access  
  Notes Approved Most recent IF: 3.836; 2011 IF: 3.691  
  Call Number UA @ lucian @ c:irua:92327 Serial 2912  
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