Publication
Title
Role of carbon and nitrogen in and from first-principles calculations
Author
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.
Language
English
Source (journal)
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
Publication
Lancaster, Pa : 2011
ISSN
1098-0121 [print]
1550-235X [online]
Volume/pages
84:9(2011), p. 094102,1-094102,10
Article Reference
094102
ISI
000294772800003
Medium
E-only publicatie
Full text (Publisher's DOI)
Full text (open access)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 18.11.2011
Last edited 10.08.2017
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