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arXiv 2602.00692cond-mat.mtrl-sci
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固体中动量和频率分辨的集体电子激发:来自光谱学和第一性原理计算的见解

Momentum- and frequency-resolved collective electronic excitations in solids: insights from spectroscopy and first-principles calculations

Norwegian University of Life Sciences(挪威生命科学大学)

Dario A. Leon, Kristian Berland

AI总结:

本文通过光谱学和第一性原理计算研究固体中集体电子激发的动量和频率分辨特性,探讨了介电响应光谱的表示与解释方法,以及实验与理论的定量比较改进。

摘要:

集体电子激发,包括等离子体、激子以及内带和外带跃迁,在决定材料的动态屏蔽数学响应、光学响应和能量传输特性中起着核心作用。近年来,电子能损光谱(EELS)和非弹性X射线散射(IXS)等动量和频率分辨光谱学的进步,以及第一性原理多体微扰理论(MBPT)计算的发展,现在使能够精确地在布里渊区范围内映射集体激发。本专题综述回顾了当前实验和理论介电响应光谱的表示和解释的发展。特别强调了最近表示直接和反向介电函数的谱带结构(SBS)的方法,如基于多极-皮亚诺近似(MPA(q))的解析方法,这些方法提供了对主要集体激发的散射的带状描述。我们讨论了金属、半导体和低维系统中观察到的特征如何反映电子结构、屏蔽强度和局域场效应之间的相互作用,以及后处理程序如何提高实验与理论之间的定量比较。最后,我们提供了关于定量介电函数分析中开放挑战和潜在发展的展望。

英文摘要:

Collective electronic excitations, including plasmons, excitons, and intra- and interband transitions, play a central role in determining the dynamic screening, optical response, and energy transport properties of materials. Recent advances in momentum- and frequency-resolved spectroscopies, such as electron energy-loss spectroscopy (EELS) and inelastic x-ray scattering (IXS), together with progress in first-principles many-body perturbation theory (MBPT) calculations, now allow collective excitations to be mapped with considerable precision across the Brillouin zone. This topical review surveys current developments in the representation and interpretation of both experimental and theoretical dielectric-response spectra. Particular emphasis is placed on recent ways of representing spectral band structures (SBS) of the direct and inverse dielectric functions, such as analytical approaches based on multipole-Padé approximants in momentum and frequency (MPA($\q$)), which provide a combined band-like description of the dispersion of the main collective excitations. We discuss how features observed in metals, semiconductors, and low dimensional systems reflect the interplay between electronic structure, screening strength, and local-field effects, and how post-processing procedures can improve the quantitative comparison between experiment and theory. Finally, we provide perspectives on open challenges and potential developments in quantitative dielectric-function analyses.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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