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"DFT calculation"

Structural Study of Interface Layers in Tetragonal-NiSi (010)/Si using Density Functional Theory
Dae Hee Kim, Dae Hyun Kim, Hwa Il Seo, Yeong Cheol Kim
J Electr Electron Mater 2009;22(5):377-381.   Published online May 1, 2009
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