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Physical Review B
Volumn 39, Issue 8, 1989, Pages 5492-5495
Electronic structure of alkali-metal overlayers on the semi-infinite jellium surface
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[No Author keywords available]
Indexed keywords

EID: 26144464870     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.39.5492     Document Type: Article
Times cited : (61)
References (22)
  • 10
    • 25044476042 scopus 로고
    • Theory of the alkali-metal chemisorption on metal surfaces
    • 36, 4510, H. Ishida and K. Terakura, Phys. Rev. B
    • (1987) Physical Review B , vol.38 , pp. 8006
    • Ishida, H.1
  • 15
    • 84926852186 scopus 로고    scopus 로고
    • In the present work b1, zj, za, b2, and l are chosen as 2, 8, 11, 20, and 22 a.u., respectively.
  • 19
    • 84926852185 scopus 로고    scopus 로고
    • The distance roughly corresponds to the minimum point of the total energy for the present system (Refs. 8 and 10). The previous slab calculation (Ref. 8) revealed a slight ( app 0.2 a.u.) outward relaxation of Na atoms with increasing THETA which reflects the weakening of the adatom-substrate bonding. However, because of the large extent of Na valence orbitals, the change in the adatom-substrate distance of this order affects quantities such as adatom-dipole moment and adatom DOS only rather little.
  • 20
    • 84926829881 scopus 로고    scopus 로고
    • The definition for the adatom DOS coincides with that of Lang and Williams (Refs. 10 and 11) if the sphere radius R is large enough.
  • 21
    • 84926808586 scopus 로고    scopus 로고
    • There is a small downward shift of the peak position with increasing THETA, since the peak corresponds to a strongly outward polarized orbital which can feel the lowering of the electrostatic potential in the vacuum side to some extent. However, one cannot expect a depolarization shift for the states below curlepF which polarize toward the interface side.
  • 22
    • 84926829880 scopus 로고    scopus 로고
    • The electron wave function corresponding to the main peak has a node in the Na-jellium interface.

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