Essays about: "PW91"
Found 1 essay containing the word PW91.
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1. Stability of monoatomic nanowires : a first-principles study
University essay from Teoretisk FysikAbstract : Monoatomic chain formation for Ag, Au, Pd and Pt has been investigated using a model for the tip structure. First-principles calculations, mostly spin polarized, were performed within the framework of the Density Functional theory. Results are presented and discussed on the basis of the electronic structure. READ MORE
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