Ab initio investigation of Co/TaC interfaces S. Hocker, H. Lipp, S. Schmauder [et al.].
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ArticleContent type: Текст Media type: электронный Subject(s): кобальтовые сплавы | карбид тантала | интерфейсGenre/Form: статьи в журналах Online resources: Click here to access online
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Journal of alloys and compounds Vol. 853. P. 156944 (1-9)Abstract: Co(0001)/TaC(01) 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.
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Co(0001)/TaC(01) 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.
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