Optical properties of Ag, Au, and Cu from first principles
2026/08/04 by Xiao Zhang, Emmanouil Kioupakis
Physics and Astronomy · #cond-mat.mtrl-sci
paper · pdf
6 main figures, 5 supplemental figures
arxiv created 2026/08/04 · arxiv updated 2026/08/05
Abstract
We present a comprehensive framework for investigating the optical response of metals from first principles that combines density functional theory, many-body perturbation theory, and efficient interpolation techniques based on maximally localized Wannier functions, and apply it to analyze the optical properties of silver (Ag), gold (Au), and copper (Cu). We evaluate the optical properties of these metallic materials considering both single-particle direct and phonon-assisted excitations, as well as the resistive Drude contribution. We find an overall excellent agreement with experimental optical measurements for these materials, and show that both single-particle and collective excitations are important in capturing their optical response in the infrared. Our methodology provides fundamental understanding of the optical response of metals and is generally applicable to investigate the optoelectronic properties of emerging metallic materials.
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