期刊
PHYSICAL REVIEW B
卷 86, 期 24, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.241404
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资金
- Department of Energy, Office of Basic Energy Sciences [DE-AC02-76SF00515]
- Danish National Research Foundation
- Danish Ministry of Science, Technology and Innovation
- US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001060]
- Center on Nanostructuring for Efficient Energy Conversion, an Energy Frontier Research Center
First-principles calculations of the conventional and acoustic surface plasmons (CSPs and ASPs) on the (111) surfaces of Cu, Ag, and Au are presented. The effect of s-d interband transitions on both types of plasmons is investigated by comparing results from the local density approximation and an orbital-dependent exchange-correlation (xc) potential that improves the position and width of the d bands. The plasmon dispersions calculated with the latter xc potential agree well with electron energy loss spectroscopy (EELS) experiments. For both the CSP and ASP, the same trend of Cu < Au < Ag is found for the plasmon energies and is attributed to the reduced screening by interband transitions from Cu, to Au and Ag. This trend for the ASP, however, contradicts a previous model prediction. While the ASP is seen as a weak feature in the EELS, it can be clearly identified in the static and dynamic dielectric band structure. DOI: 10.1103/PhysRevB.86.241404
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