基于第一性原理的银（Ag）、金（Au）和铜（Cu）的光学性质
Optical properties of Ag, Au, and Cu from first principles
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中文总结 AI 辅助
该研究提出结合密度泛函理论等的第一性原理框架，分析银、金、铜的光学性质，发现单粒子与集体激发对其红外光学响应均重要，方法可用于新兴金属材料光电性质研究。
中文摘要 AI 辅助
我们提出了一种从第一性原理出发研究金属光学响应的综合框架，该框架结合了密度泛函理论、多体微扰理论以及基于最大局域化瓦尼尔函数的高效插值技术，并将其应用于分析银（Ag）、金（Au）和铜（Cu）的光学性质。我们评估了这些金属材料的光学性质，同时考虑了单粒子直接激发、声子辅助激发以及电阻性德鲁德贡献。我们发现，这些材料的光学性质与实验光学测量结果总体上吻合度极高，且表明单粒子激发和集体激发在描述其红外区域的光学响应时均至关重要。我们的方法为理解金属的光学响应提供了基础认识，且普遍适用于研究新兴金属材料的光电性质。
英文摘要
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.
