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Atomic Structure of CaSi2/Si Interfaces

  • Chris G. Van De Walle (a1)


The CaSi2/Si interface is studied with state-of-the-art first-principles calculations. Various models for the interfacial structure are examined, in which the Ca atoms at the interface exhibit 5-, 6-, 7-, or 8-fold coordination. The structures with sevenfold coordination (as in bulk CaSi2) have the lowest energy. However, the sixfold- and eightfold-coordinated structures are only ∼0.1 eV higher in energy. Schottky barrier heights are briefly discussed.



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Atomic Structure of CaSi2/Si Interfaces

  • Chris G. Van De Walle (a1)


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