Concepedia

Pseudopotential Form Factors for Copper, Silver, and Gold

Physical review. B, Solid state · 1970 · 187 citations · 12 references

TL;DR

Form factors are expected to aid future calculations of electronic properties of noble metals. The form factors were derived from first‑principles calculations that include the d‑resonance position, full nonlocal pseudopotential and hybridization terms, exact orthogonalization holes to first order, Kohn‑Sham core‑conduction exchange, and conduction‑electron exchange via a modified dielectric function, while neglecting electron correlation and crystal‑field splitting. The resulting form factors were used to estimate the L‑point band gap and to compute liquid‑metal resistivity, yielding good agreement with experiment.

Abstract

Using the generalized pseudopotential formalism given by Harrison, form factors have been calculated for copper, silver, and gold at both liquid and solid densities. All quantities entering in the form factors have been calculated from first principles, including the position of the $d$ resonance. The full nonlocal character of both the ordinary pseudopotential terms and the additional hybridization terms is included without approximation. To first order, the orthogonalization hole has also been treated exactly. The Kohn-Sham approximation is used for the conduction band-core exchange, while exchange among conduction electrons is included through a modified dielectric function. The effects of electron correlation and crystal-field splitting are neglected. The calculated form factors are used to estimate the band gap at the $L$ point and to calculate the resistivity of the liquid metal with good results. It is expected that the form factors will be useful in further calculations of the electronic properties of the noble metals.