The first-principles calculations using the full-potential linearized augmented plane wave method was used to study the adhesion and magnetism at the Fe(001)/TiC(001) interface. It was found that the interfacial Fe and C atoms could form strong covalent bonding, making the interface structure with Fe sitting on top of C as the most stable structure for both superlattices and overlayers. The first layer of Fe at the interface showed a reduced magnetic moment(-20%), due to the strong bonding, while the second layer almost recovered its bulk value.
ASJC Scopus subject areas
- Physics and Astronomy(all)