Overlayer and superlattice studies of metal/ceramic interfaces: Fe/TiC
Adhesion and magnetism at the Fe(001)/TiC(001) interface, studied by first-principles calculations using the full-potential linearized augmented plane wave method, show that the interfacial Fe and C atoms can form significantly strong covalent bonding, which makes the interface structure with Fe sit...
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Veröffentlicht in: | Journal of applied physics 2003-05, Vol.93 (10), p.6876-6878 |
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Hauptverfasser: | , , , , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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Zusammenfassung: | Adhesion and magnetism at the Fe(001)/TiC(001) interface, studied by first-principles calculations using the full-potential linearized augmented plane wave method, show that the interfacial Fe and C atoms can form significantly strong covalent bonding, which makes the interface structure with Fe sitting on top of C as the most stable structure for both overlayers and superlattices. Due to this strong bonding, the first layer of Fe at the interface shows a considerably reduced magnetic moment (−20%), while the second layer almost recovers its bulk value. The interface C atom has a negative spin polarization, while the interface Ti atom has a positive magnetic moment. |
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ISSN: | 0021-8979 1089-7550 |
DOI: | 10.1063/1.1556151 |