Phase Shift Parametrization: Band Structure of Silver
We discuss a band parametrization scheme (within the KKR framework) specifying the phase shifts n0, n1, and n2 as functions of energy. Such an approach is particularly useful for the noble and transition metals where both d-band and free-electron-like effects are important. The nℓ(E) for a family of elements are expected to have characteristic energy dependences, with each nℓ(E) being specified over a substantial energy range by a few parameters. First, we show the existence of such characteristic behavior for the noble metals. We then use our phase shift parametrization scheme in a semi-empirical way to find the band structure of Ag. To do this, we use a first principles calculation as a guide, and adjust the parameters specifying the nℓ(E) to fit available Fermi surface, optical and photoemission data.
KeywordsPhase Shift Band Structure Fermi Surface Fermi Energy Parametrization Scheme
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