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
Hauptverfasser: Shishidou, Tatsuya, Lee, Joo-Hyoung, Zhao, Yu-Jun, Freeman, Arthur J., Olson, Gregory B.
Format: Artikel
Sprache:eng
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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.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.1556151