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arXiv 2103.00162cond-mat.mes-hallphysics.optics
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从平衡电子密度分布得到的表面响应函数

Surface-response functions obtained from equilibrium electron-density profiles

N. Asger Mortensen, P. A. D. Gonçalves, Fedor A. Shuklin, Joel D. Cox, Christos Tserkezis, Masakazu Ichikawa, Christian Wolff

摘要:

在量子纳米等离子体激元学中,表面响应函数是弥合完全量子力学计算和唯象模型之间差距的最有前途的途径之一。在用于获得这种响应函数的所有当前可用的配方中,\emph{ab initio}计算仍然是最主要的方法之一,其中通过金属对外部扰动的非平衡响应来检索表面响应函数。在这里,我们提出了一种互补的方法,其中最有吸引力的表面响应函数,即Feibelman $d$参数,产生一个有限的贡献,即使在它们是直接从局部响应近似(LRA)下描述的平衡性质计算的情况下,但与空间变化的平衡电子密度。使用模型计算,模拟溢出和溢出的平衡电子密度,我们表明,所获得的$d$参数是在定性协议更详细,但也更计算要求,\emph{ab initio}方法。这里提出的分析工作说明了如何微观表面响应函数可以出现完全本地电动力学的考虑。

英文摘要:

Surface-response functions are one of the most promising routes for bridging the gap between fully quantum-mechanical calculations and phenomenological models in quantum nanoplasmonics. Within all the currently available recipes for obtaining such response functions, \emph{ab initio} calculations remain one of the most predominant, wherein the surface-response function are retrieved via the metal's non-equilibrium response to an external perturbation. Here, we present a complementary approach where one of the most appealing surface-response functions, namely the Feibelman $d$-parameters, yield a finite contribution even in the case where they are calculated directly from the equilibrium properties described under the local-response approximation (LRA), but with a spatially varying equilibrium electron density. Using model calculations that mimic both spill-in and spill-out of the equilibrium electron density, we show that the obtained $d$-parameters are in qualitative agreement with more elaborate, but also more computationally demanding, \emph{ab initio} methods. The analytical work presented here illustrates how microscopic surface-response functions can emerge out of entirely local electrodynamic considerations.

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