A Theoretical Investigation of the Epitaxial Relationship of NiAl/AlAs.

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  • Ito Tomonori
    NTT LSI Laboratories, 3–1 Morinosato Wakamiya, Atsugi–shi, Kanagawa 243–01, Japan

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  • Theoretical Investigation of the Epitax

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The epitaxial relationship between NiAl and AlAs is investigated theoretically, using cohesive energy calculations based on empirical interatomic potentials. We consider various systems such as NiAl(001) on AlAs(001), and AlAs(001) and AlAs(111) on NiAl(001) with interface atom pairs including As/Ni, Al/Ni, As/Al and Al/Al. The calculated results for NiAl(001) on AlAs(001) imply that the formation of a Ni atomic layer at the interface can stabilize NiAl(001). In AlAs on NiAl(001), Al/Ni and As/Ni interfaces favor AlAs(001), whereas AlAs(111) is relatively stable in As/Al and Al/Al interfaces. These findings are qualitatively consistent with experimental results.

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