Ab initio study of a mechanically gated molecule: From weak to strong correlation
Ab initio study of a mechanically gated molecule: From weak to strong correlation
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DOI：
10.1103/physrevb.84.125413
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发表时间：
2011-09-06
影响因子：
3.7
通讯作者：
Anders, F. B.
中科院分区：
文献类型：
--
作者：
Greuling, A.;Rohlfing, M.;Anders, F. B.
在扫描隧道显微镜的结中化学接触的分子的电子光谱可以通过针尖缩回来修改。我们分析这种效应的密度泛函，多体微扰，数值重整化群理论的结合，同时考虑到非局域性和电子相关的动态。我们的研究结果，特别是从一个广泛的准粒子共振下面的费米能量的一个狭窄的近藤共振的演变，对应于实验观察。
The electronic spectrum of a chemically contacted molecule in the junction of a scanning tunneling microscope can be modified by tip retraction. We analyze this effect by a combination of density-functional, many-body perturbation, and numerical renormalization-group theories taking into account both the nonlocality and the dynamics of electronic correlation. Our findings, in particular the evolution from a broad quasiparticle resonance below to a narrow Kondo resonance at the Fermi energy, correspond to the experimental observations.