Abstract
Results of self-consistent all-electron full-potential linearized- augmented-plane-wave method local-density-functional calculations are presented for W(001) films consisting of 1, 3, 5, 7, 9, and 8 layers. The theoretical value of the work function for films with five and more layers is found to be within 0.05 eV of the experimental value of 4.63 eV. It is demonstrated that a film of seven layers is sufficiently thick to describe surface states and surface resonance states. An analysis of the dispersion and the change of bonding for the surface (resonance) states of » symmetry suggests that the discrepancies between experimental and theoretical surface energy band structures concerning surface states and surface-resonance states near the M» symmetry point are due to displacements of the surface atoms in the high-temperature phase of the W(001) system.
| Original language | English |
|---|---|
| Pages (from-to) | 5267-5278 |
| Number of pages | 12 |
| Journal | Physical Review B |
| Volume | 29 |
| Issue number | 10 |
| DOIs | |
| Publication status | Published - 1984 |
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ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Bonding of surface states on W(001) : All-electron local-density-functional studies. / Ohnishi, S.; Freeman, Arthur J; Wimmer, E.
In: Physical Review B, Vol. 29, No. 10, 1984, p. 5267-5278.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Bonding of surface states on W(001)
T2 - All-electron local-density-functional studies
AU - Ohnishi, S.
AU - Freeman, Arthur J
AU - Wimmer, E.
PY - 1984
Y1 - 1984
N2 - Results of self-consistent all-electron full-potential linearized- augmented-plane-wave method local-density-functional calculations are presented for W(001) films consisting of 1, 3, 5, 7, 9, and 8 layers. The theoretical value of the work function for films with five and more layers is found to be within 0.05 eV of the experimental value of 4.63 eV. It is demonstrated that a film of seven layers is sufficiently thick to describe surface states and surface resonance states. An analysis of the dispersion and the change of bonding for the surface (resonance) states of » symmetry suggests that the discrepancies between experimental and theoretical surface energy band structures concerning surface states and surface-resonance states near the M» symmetry point are due to displacements of the surface atoms in the high-temperature phase of the W(001) system.
AB - Results of self-consistent all-electron full-potential linearized- augmented-plane-wave method local-density-functional calculations are presented for W(001) films consisting of 1, 3, 5, 7, 9, and 8 layers. The theoretical value of the work function for films with five and more layers is found to be within 0.05 eV of the experimental value of 4.63 eV. It is demonstrated that a film of seven layers is sufficiently thick to describe surface states and surface resonance states. An analysis of the dispersion and the change of bonding for the surface (resonance) states of » symmetry suggests that the discrepancies between experimental and theoretical surface energy band structures concerning surface states and surface-resonance states near the M» symmetry point are due to displacements of the surface atoms in the high-temperature phase of the W(001) system.
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U2 - 10.1103/PhysRevB.29.5267
DO - 10.1103/PhysRevB.29.5267
M3 - Article
AN - SCOPUS:0000382165
VL - 29
SP - 5267
EP - 5278
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 10
ER -