Characterization of surface phonons on Cu(001) and Ag(001): First-principles phonon calculations with experimental and theoretical studies of high-resolution electron-energy-loss spectra
Journal Article
·
· Physical Review, B: Condensed Matter; (United States)
- Laboratory for Surface Studies and Department of Physics, University of Wisconsin, Milwaukee, Wisconsin (USA)
- Department of Physics, Indiana University, Bloomington, Indiana (USA)
- Kernforschungszentrum Karlsruhe G.m.b.H., Institut fuer Nukleare Festkoerperphysik, Postfach 3640, Karlsruhe (Germany)
- Ames Laboratory, Iowa State University, Ames, Iowa (USA) Department of Physics, Iowa State University, Ames, Iowa (USA)
A parameter-free first-principles phonon calculation is combined with a multiple-scattering electron-energy-loss-spectra calculation to characterize surface phonons of Cu(001) and Ag(001). The electron-energy-loss data on Cu(001) reveal the gap mode {ital S}{sub 6} at {ital {bar X}}, which has been detected before only for Ni(001). The calculations also discover two additional surface modes on these surfaces, and the inelastic-electron-scattering cross sections of these modes are investigated. With the discovery of these modes, and knowledge about their inelastic-cross-section behavior, data of inelastic electron scattering are very satisfactorily explained. We also suggest that the mode found at {ital {bar X}} could explain a recent He-atom scattering experiment. A comprehensive picture is established for the surface phonons on Cu(001) and Ag(001).
- DOE Contract Number:
- FG02-84ER45076; FG02-84ER45147; W-7405-ENG-82
- OSTI ID:
- 5098407
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 44:20; ISSN PRBMD; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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