Origin of metallic surface core-level shifts

Magnus Aldén; H. L. Skriver; I. A. Abrikosov; Börje Johansson

doi:10.1103/PhysRevB.51.1981

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Origin of metallic surface core-level shifts

Magnus Aldén

H. L. Skriver

I. A. Abrikosov and Börje Johansson

Cap Programator, Box 825, S-161 24 Bromma, Sweden

Center for Atomic-Scale Materials Physics and Physics Department, Technical University of Denmark, DK-2800 Lyngby, Denmark

Condensed Matter Theory Group, Physics Department, Uppsala University, S-75121 Uppsala, Sweden

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Phys. Rev. B 51, 1981 – Published 15 January, 1995

DOI: https://doi.org/10.1103/PhysRevB.51.1981

Abstract

The unique property of the open 4f energy shell in the lanthanide metals is used to show that the initial-state energy shift gives an insufficient description of surface core-level shifts. Instead a treatment, which fully includes the final-state screening, account for the experimentally observed surface shifts of the occupied as well as the unoccupied 4f states. The surface energy shift of the initial state corresponds approximately to the average of the shifts for the occupied and unoccupied 4f levels.

References (24)

P.H. Citrin, G.K. Wertheim and Y. Baer, Phys. Rev. Lett. 41, 1425 (1978).
B. Johansson and N. Mårtensson, Phys. Rev. B 21, 4427 (1980); Helv. Phys. Acta 56, 405 (1983) A. Rosengren and B. Johansson, Phys. Rev. B 23, 3852 (1981).
P.H. Citrin and G.K. Wertheim, Phys. Rev. B 27, 3176 (1983).
D. Spanjaard, C. Guillot, M.C. Desjonquères, G. Tréglia and J. Lecante, Surf. Sci. Rep. 5, 1 (1985).
W.F. Egelhoff, Surf. Sci. Rep. 6, 253 (1987).
P.S. Bagus, G. Pacchioni and F. Parmigiani, Phys. Rev. B 43, 5172 (1991).
For a recent review, see A. Flodström, R. Nyholm, and B. Johansson, in Advances in Surface and Interface Science, Volume 1: Techniques, edited by R.Z. Bachrach (Plenum Press, New York, 1992).
E. Navas, K. Starke, C. Laubschat, E. Weschke, G. Kaindl, Phys. Rev. B 48, 14 753 (1993).
A.V. Fedorov, E. Arenholz, K. Starke, E. Navas, L. Baumgarten, C. Laubschat and G. Kaindl, Phys. Rev. Lett. 73, 601 (1994); A. Höhr, E. Weschke, S. Vaudré, C. Laubschat, and G. Kaindl (unpublished); private communication.
P.J. Feibelman, Phys. Rev. B 39, 4866 (1989).
M. Aldén, H.L. Skriver and B. Johansson, Phys. Rev. Lett. 71, 2449 (1993); ibid. 71, 2457 (1993).
M. Aldén, I.A. Abrikosov, B. Johansson, N.M. Rosengaard and H.L. Skriver, Phys. Rev. B 50, 5131 (1994).
B. Johansson and P. Munck, J. Less Common Met. 100, 49 (1984).
J.F. Herbst, D.N. Lowy and R.E. Watson, Phys. Rev. B 6, 1913 (1972); J.F. Herbst, R.E. Watson, J.W. Wilkins, ibid. 17, 3089 (1978).
B. Johansson, Phys. Rev. B 20, 1315 (1979).
H.L. Skriver and N.M. Rosengaard, Phys. Rev. B 43, 9538 (1991); ibid. 46, 7157 (1992).
O. Gunnarsson, O. Jepsen and O.K. Andersen, Phys. Rev. B 27, 7144 (1983).
O.K. Andersen and O. Jepsen, Phys. Rev. Lett. 53, 2571 (1984); O.K. Andersen, Z. Pawlowska and O. Jepsen, Phys. Rev. B 34, 5253 (1986).
S.H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 1200 (1980).
L. Vitos, J. Kollár, and H.L. Skriver, Phys. Rev. B 49, 16 694 (1994); J. Kollár, L. Vitos, and H.L. Skriver, ibid. 49, 11 288 (1994).
H.L. Skriver, in Systematics and the Properties of the Lanthanides, edited by S.P. Sinha (Reidel, Dordrecht, 1983), p. 239.
We consistently use the hcp structure for all the investigated elements, thus approximating the Sm phase and the earlier lanthanides forming in the dhcp structure. Similarly, in the present work we only treat trivalent lanthanides. Hence, the abnormal transition to a divalent surface for Sm is not considered.
From explicit calculations we have found that the screening charge is close to one 5d electron upon 4f removal, whereas for the 4f addition the lost screening charge consists of 0.8 5d electrons, and the rest is of 6s6p character. For our simplified analysis we let the screening charge be $n_{d}$ +1 ( $n_{d}$ -1) for the 4f removal (addition) process, where $n_{d}$ is the d occupation number for the ${4 f}^{n}$ metal.
A.M. Begley, R.G. Jordan, W.M. Temmerman, and P.I. Durham, Phys. Rev. B 41, 11 780 (1990).

[c1] P.H. Citrin, G.K. Wertheim and Y. Baer, Phys. Rev. Lett. 41, 1425 (1978).

[c2] B. Johansson and N. Mårtensson, Phys. Rev. B 21, 4427 (1980); Helv. Phys. Acta 56, 405 (1983) A. Rosengren and B. Johansson, Phys. Rev. B 23, 3852 (1981).

[c3] P.H. Citrin and G.K. Wertheim, Phys. Rev. B 27, 3176 (1983).

[c4] D. Spanjaard, C. Guillot, M.C. Desjonquères, G. Tréglia and J. Lecante, Surf. Sci. Rep. 5, 1 (1985).

[c5] W.F. Egelhoff, Surf. Sci. Rep. 6, 253 (1987).

[c6] P.S. Bagus, G. Pacchioni and F. Parmigiani, Phys. Rev. B 43, 5172 (1991).

[c7] For a recent review, see A. Flodström, R. Nyholm, and B. Johansson, in Advances in Surface and Interface Science, Volume 1: Techniques, edited by R.Z. Bachrach (Plenum Press, New York, 1992).

[c8] E. Navas, K. Starke, C. Laubschat, E. Weschke, G. Kaindl, Phys. Rev. B 48, 14 753 (1993).

[c9] A.V. Fedorov, E. Arenholz, K. Starke, E. Navas, L. Baumgarten, C. Laubschat and G. Kaindl, Phys. Rev. Lett. 73, 601 (1994); A. Höhr, E. Weschke, S. Vaudré, C. Laubschat, and G. Kaindl (unpublished); private communication.

[c10] P.J. Feibelman, Phys. Rev. B 39, 4866 (1989).

[c11] M. Aldén, H.L. Skriver and B. Johansson, Phys. Rev. Lett. 71, 2449 (1993); ibid. 71, 2457 (1993).

[c12] M. Aldén, I.A. Abrikosov, B. Johansson, N.M. Rosengaard and H.L. Skriver, Phys. Rev. B 50, 5131 (1994).

[c13] B. Johansson and P. Munck, J. Less Common Met. 100, 49 (1984).

[c14] J.F. Herbst, D.N. Lowy and R.E. Watson, Phys. Rev. B 6, 1913 (1972); J.F. Herbst, R.E. Watson, J.W. Wilkins, ibid. 17, 3089 (1978).

[c15] B. Johansson, Phys. Rev. B 20, 1315 (1979).

[c16] H.L. Skriver and N.M. Rosengaard, Phys. Rev. B 43, 9538 (1991); ibid. 46, 7157 (1992).

[c17] O. Gunnarsson, O. Jepsen and O.K. Andersen, Phys. Rev. B 27, 7144 (1983).

[c18] O.K. Andersen and O. Jepsen, Phys. Rev. Lett. 53, 2571 (1984); O.K. Andersen, Z. Pawlowska and O. Jepsen, Phys. Rev. B 34, 5253 (1986).

[c19] S.H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 1200 (1980).

[c20] L. Vitos, J. Kollár, and H.L. Skriver, Phys. Rev. B 49, 16 694 (1994); J. Kollár, L. Vitos, and H.L. Skriver, ibid. 49, 11 288 (1994).

[c21] H.L. Skriver, in Systematics and the Properties of the Lanthanides, edited by S.P. Sinha (Reidel, Dordrecht, 1983), p. 239.

[c22] We consistently use the hcp structure for all the investigated elements, thus approximating the Sm phase and the earlier lanthanides forming in the dhcp structure. Similarly, in the present work we only treat trivalent lanthanides. Hence, the abnormal transition to a divalent surface for Sm is not considered.

[c23] From explicit calculations we have found that the screening charge is close to one 5d electron upon 4f removal, whereas for the 4f addition the lost screening charge consists of 0.8 5d electrons, and the rest is of 6s6p character. For our simplified analysis we let the screening charge be $n_{d}$ +1 ( $n_{d}$ -1) for the 4f removal (addition) process, where $n_{d}$ is the d occupation number for the ${4 f}^{n}$ metal.

[c24] A.M. Begley, R.G. Jordan, W.M. Temmerman, and P.I. Durham, Phys. Rev. B 41, 11 780 (1990).

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