Essays about: "PW91"

Found 1 essay containing the word PW91.

  1. 1. Stability of monoatomic nanowires : a first-principles study

    University essay from Teoretisk Fysik

    Author : Andreas Gerhardsson; [2011]
    Keywords : Density functional theory; Nanowires; Tip; Breaking; Equilibrium; Ag; Au; Pd; Pt; LDA; PBE; PW91;

    Abstract : 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