1. Ab initio investigation of Co/TaC interfaces.
- Author
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Hocker, Stephen, Lipp, Hansjörg, Schmauder, Siegfried, Bakulin, Alexander V., and Kulkova, Svetlana E.
- Subjects
- *
DENSITY functionals , *COVALENT bonds , *DENSITY functional theory , *CHEMICAL bond lengths , *ELECTRONIC structure - Abstract
Co(0001)/TaC(01 2 ¯) interfaces with Re impurities are investigated using the plane-wave pseudopotential method within density functional theory. Two interface configurations and several interfacial sites for Re impurities are considered. The calculations reveal that Re doping can lead to more favourable interfaces with lower interface energies. It is shown that the decrease of interface energy can be understood from the electronic structure. Analyses of bond lengths, overlap populations, charge density distributions and densities of state demonstrate the importance of C-Co and C-Re bonds across the interface. Image 1 • Interfacial Re impurities increase interface strength. • Increased interface strength is mainly caused by strong C-Re covalent bonds. • Most favourable configuration of Co/TaC interface is changed by Re doping. [ABSTRACT FROM AUTHOR]
- Published
- 2021
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