Energetics, bonding mechanism, and electronic structure of metal-ceramic interfaces: Ag/MgO(001)

Chun Li; Ruqian Wu; A. J. Freeman; C. L. Fu

doi:10.1103/PhysRevB.48.8317

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Energetics, bonding mechanism, and electronic structure of metal-ceramic interfaces: Ag/MgO(001)

Chun Li, Ruqian Wu, and A. J. Freeman

C. L. Fu

Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208

Metals and Ceramics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831

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Phys. Rev. B 48, 8317 – Published 15 September, 1993

DOI: https://doi.org/10.1103/PhysRevB.48.8317

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/ $m^{2}$ ). 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.

References (20)

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[c1] V. E. Henrich, Rep. Prog. Phys. 48, 1481 (1985); D. R. Clarke and D. Wolf, Mater. Sci. Eng. 83, 197 (1986); A. P. Sutton and R. W. Balluffi, Acta. Metall. 35, 2177 (1987); R. W. Balluffi, M. Rühle and A. P. Sutton, Mater. Sci. Eng. 89, 1 (1987).

[c2] V. E. Henrich, G. Dresselhaus and H. J. Zeiger, Phys. Rev. B 22, 4764 (1980).

[c3] C. Satako, M. Tsukada and H. Adachi, J. Phys. Soc. Jpn. 45, 1333 (1978).

[c4] H. J. Fecht and H. Gleiter, Acta Metall. 33, 557 (1985); H. J. Fecht, ibid. 36, 689 (1988).

[c5] G. Fuchs, M. Treilleux and P. Thevenard, Thin Solid Films 165, 347 (1988).

[c6] R. H. Hoel, Surf. Sci. 169, 317 (1986).

[c7] H.-J. Ou and J. M. Cowley, Ultramicroscopy 22, 207 (1987).

[c8] Jain-Wei He and P. J. Möller, Surf. Sci. 180, 411 (1987); ibid. 178, 934 (1986); I. Alstrup and P. J. Möller, Appl. Surf. Sci. 33/34, 143 (1988).

[c9] M. P. Delplancke, P. Delcambe, L. Binst, M. Jardinier-Offergeld and F. Bouillon, Thin Solid Films 143, 43 (1986).

[c10] K. H. Johnson and S. V. Pepper, J. Appl. Phys. 53, 6634 (1982).

[c11] V. C. Lee and H. S. Wong, J. Phys. Soc. Jpn. 45, 895 (1978).

[c12] U. Schönberger, O. K. Andersen and M. Methfessel, Acta Metall. Mater. 40, 51 (1992).

[c13] D. M. Duffy, J. H. Arding and A. M. Stoneham, Acta Metall. Mater. 40, 511 (1992).

[c14] T. S. Chen, F. W. de Wette and A. P. Alldredge, Phys. Rev. B 15, 1167 (1977); R. N. Barnett and R. Bass, ibid. 19, 4259 (1979); G. Lakshmi and F. W. de Wette, ibid. 22, 5009 (1980); ibid. 23, 2035 (1981).

[c15] Chun Li and A. J. Freeman, Phys. Rev. B 43, 780 (1991).

[c16] T. Urano and T. Kanaji, J. Phys. Soc. Jpn. 57, 3043 (1988); Y. Y. Huang, C. Liu and G. P. Felcher, Phys. Rev. B 47, 183 (1993).

[c17] H. Erschbaumer, A. J. Freeman, C. L. Fu and R. Podloucky, Surf. Sci. 243, 317 (1991).

[c18] E. Wimmer, H. Krakauer, M. Weinert and A. J. Freeman, Phys. Rev. B 24, 864 (1981), and references therein.

[c19] E. M. Chan, M. J. Buckingham and J. L. Robins, Surf. Sci. 67, 285 (1977).

[c20] H. von Harrach, Thin Solid Films 22, 305 (1974).

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Energetics, bonding mechanism, and electronic structure of metal-ceramic interfaces: Ag/MgO(001)

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