Sökning: "PW91"

Hittade 1 uppsats innehållade ordet PW91.

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

    Uppsats för yrkesexamina på grundnivå, Teoretisk Fysik

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

    Sammanfattning : 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. LÄS MER