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.

中文翻译：

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Co/TaC 界面的 Ab initio 研究

摘要 使用密度泛函理论中的平面波赝势方法研究了 Co(0001)/TaC(01 2 ¯ ) 与 Re 杂质的界面。考虑了 Re 杂质的两种界面配置和几个界面位点。计算表明，Re 掺杂可以产生更有利的界面，界面能较低。结果表明，从电子结构可以理解界面能的降低。键长、重叠群、电荷密度分布和状态密度的分析证明了界面上 C-Co 和 C-Re 键的重要性。