Ab initio calculations of the dynamical response of copper

Abstract

The role of localized $d$-bands in the dynamical response of Cu is investigated, on the basis of {\em ab initio} pseudopotential calculations. The density-response function is evaluated in both the random-phase approximation (RPA) and a time-dependent local-density functional approximation (TDLDA). Our results indicate that in addition to providing a polarizable background which lowers the free-electron plasma frequency, d-electrons are responsible, at higher energies and small momenta, for a double-peak structure in the dynamical structure factor. These results are in agreement with the experimentally determined optical response of copper. We also analyze the dependence of dynamical scattering cross sections on the momentum transfer.

4 pages, 4 figures, to appear in Phys. Rev. B

References in corpus (3)

• Ab initio calculation of excitonic effects in the optical spectra of semiconductors
• Size-Dependent Surface Plasmon Dynamics in Metal Nanoparticles
• Electronic stopping power of aluminum crystal

Cited by in corpus (10)

• Theory of surface plasmons and surface-plasmon polaritons
• First--principles calculation of the plasmon resonance and of the reflectance spectrum of Silver in the GW approximation
• First-principles calculations of hot-electron lifetimes in metals
• Hole dynamics in noble metals
• Plane-waves DFT-LDA calculation of the electronic structure and absorption spectrum of Copper
• Electron-hole and plasmon excitations in 3d transition metals: Ab initio calculations and inelastic x-ray scattering measurements
• Dynamic structure factors of Cu, Ag, and Au: A comparative study from first principles
• The role of occupied d states in the relaxation of hot electrons in Au
• Time-dependent screening of a positive charge distribution in metals: Excitons on an ultra-short time scale
• Ultrafast Heating Induced Suppression of $d$-band Dominance in the Electronic Excitation Spectrum of Cuprum