Abstract
Electronic-structure total-energy investigations for the metal-ceramic interface system Ag/MgO(001) show that the preferred adsorption site for the overlayer Ag atom is above the O site of the clean MgO(001) surface. The binding energy of the overlayer Ag atom on the MgO(001) surface is 0.3 eV/atom (0.64 J/m2). No significant charge transfer is found between the overlayer Ag and the MgO(001) substrate, and the interface effect on the MgO(001) substrate is limited to the interface layer. The Ag overlayer shows typical metal features in the electronic band structure as well as in the charge distributions. The interface O atom is slightly metallized, i.e., the occupied states at the Fermi energy have hybridized O-Ag character. Compared with the O, the Mg is less influenced by the Ag.
| Original language | English |
|---|---|
| Pages (from-to) | 8317-8322 |
| Number of pages | 6 |
| Journal | Physical Review B |
| Volume | 48 |
| Issue number | 11 |
| DOIs | |
| Publication status | Published - 1993 |
Fingerprint
ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Energetics, bonding mechanism, and electronic structure of metal-ceramic interfaces : Ag/MgO(001). / Li, Chun; Wu, Ruqian; Freeman, Arthur J; Fu, C. L.
In: Physical Review B, Vol. 48, No. 11, 1993, p. 8317-8322.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Energetics, bonding mechanism, and electronic structure of metal-ceramic interfaces
T2 - Ag/MgO(001)
AU - Li, Chun
AU - Wu, Ruqian
AU - Freeman, Arthur J
AU - Fu, C. L.
PY - 1993
Y1 - 1993
N2 - Electronic-structure total-energy investigations for the metal-ceramic interface system Ag/MgO(001) show that the preferred adsorption site for the overlayer Ag atom is above the O site of the clean MgO(001) surface. The binding energy of the overlayer Ag atom on the MgO(001) surface is 0.3 eV/atom (0.64 J/m2). No significant charge transfer is found between the overlayer Ag and the MgO(001) substrate, and the interface effect on the MgO(001) substrate is limited to the interface layer. The Ag overlayer shows typical metal features in the electronic band structure as well as in the charge distributions. The interface O atom is slightly metallized, i.e., the occupied states at the Fermi energy have hybridized O-Ag character. Compared with the O, the Mg is less influenced by the Ag.
AB - Electronic-structure total-energy investigations for the metal-ceramic interface system Ag/MgO(001) show that the preferred adsorption site for the overlayer Ag atom is above the O site of the clean MgO(001) surface. The binding energy of the overlayer Ag atom on the MgO(001) surface is 0.3 eV/atom (0.64 J/m2). No significant charge transfer is found between the overlayer Ag and the MgO(001) substrate, and the interface effect on the MgO(001) substrate is limited to the interface layer. The Ag overlayer shows typical metal features in the electronic band structure as well as in the charge distributions. The interface O atom is slightly metallized, i.e., the occupied states at the Fermi energy have hybridized O-Ag character. Compared with the O, the Mg is less influenced by the Ag.
UR - http://www.scopus.com/inward/record.url?scp=0001414524&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0001414524&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.48.8317
DO - 10.1103/PhysRevB.48.8317
M3 - Article
AN - SCOPUS:0001414524
VL - 48
SP - 8317
EP - 8322
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 11
ER -