Optical, Charge Transport, Thermal, Magnetic, Plasmonic, and Quantum Mechanical Properties of Iridium

Abstract

Spectrophotometry has been widely used to retrieve the dielectric function of a bulk iridium sample using an extended version of the Drude–Lorentz model. The parameters of the model are optimized using a spectral-projected-gradient-method-assisted acceptance-probability-controlled simulated annealing approach. Furthermore, optimized values of Drude parameters corresponding to the optical response of electrons and holes (scattering frequency of electrons, the ratio between scattering frequencies of holes and electrons, the ratio between effective masses of electrons and holes, the ratio between the number densities of holes and electrons, and electron volume plasma frequency) are used to evaluate charge transport and magnetic properties. These include static and dynamic conductivities, intrinsic mean free paths, the effective mass of charge carriers and their number densities, Fermi velocities and energies, densities of states at Fermi energies, mobilities, specific heats, Hall’s coefficient, thermal conductivities, charge carrier coupling constant, paramagnetic and diamagnetic susceptibilities, and the number of Bohr magnetons. In addition, optimized resonance energy values of the Lorentz contribution to the dielectric function were compared with the background information provided by density-functional-theory calculations for iridium. A decomposition of the energy loss function was used as the starting point to calculate the effective numbers of bound electrons involved in interband transitions, as well as the densities of states at the final energies of the sets of transitions considered. The Drude–Lorentz model involves charge carrier parameters for both electrons and holes, as well as the resonance energies correlating with the energies associated with quantum transitions. To a large extent, several physical quantities calculated from optimized parameters exhibit values close to those obtained from measurements or by applying other models, including quantum mechanics formulations.