Abstract
The electronic structure of the NiSi 2 /Si(001) interface was studied using LMTO-ASA (linear muffin-tin orbitals in the atomic sphere approximation) based on the density functional formalism. We examined two interface structures in which the Ni atoms at the interface are sixfold-coordinated or eightfold-coordinated. The sixfold structure had a negative Schottky barrier height ( E f - E υ ). The eightfold NiSi 2 /Si(001) structure showed almost the same Schottky barrier height as the Type-A NiSi 2 /Si(111) interface despite the difference in the interface atomic structure.
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