Relativistic tight-binding calculation of core-valence transitions in Pt and Au

L. F. Mattheiss; R. E. Dietz

doi:10.1103/PhysRevB.22.1663

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Relativistic tight-binding calculation of core-valence transitions in Pt and Au

L. F. Mattheiss and R. E. Dietz

Bell Laboratories, Murray Hill, New Jersey 07974

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Phys. Rev. B 22, 1663 – Published 15 August, 1980

DOI: https://doi.org/10.1103/PhysRevB.22.1663

Abstract

The results of a relativistic tight-binding energy-band model for Pt and Au, utilizing parameters derived from Smith's empirically adjusted combined interpolation scheme, are applied to calculate the one-electron contribution to various x-ray and energy-loss spectra involving $4 f$ and $2 p$ core states in these materials. These results show that the unoccupied holes in the Pt $5 d$ bands have predominantly $j = \frac{5}{2}$ character ( $h_{\frac{5}{2}}$ ) such that the ( $\frac{h_{\frac{5}{2}}}{h_{\frac{3}{2}}}$ ) ratio ranges from ∼3.5 within 0.5 eV of $E_{F}$ to ∼2.9 over the entire unoccupied conduction band. Taking into account dipole transition probabilities, the former ratio leads to a predicted line-strength ratio $\frac{I_{N_{7}}}{I_{N_{6}}} \approx 2.9$ near threshold for excitations involving the $4 f$ $j = \frac{7}{2} (N_{7})$ and $j = \frac{5}{2} (N_{6})$ core levels in Pt. This result is in good agreement with the corresponding experimental ratios that are derived from electron energy-loss (2.5) and x-ray-absorption (2.3) spectra. Comparable agreement is obtained between the calculated and observed (electron-energy-loss) $\frac{I_{N_{7}}}{I_{N_{6}}}$ ratios in Au. The present results are applied to calculate the $N_{6} - N_{7}$ x-ray emission spectra in both Pt and Au and to interpret the $L_{2} - L_{3}$ absorption-edge data in Pt.

References (30)

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Omitted endnote
Omitted endnote
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[c1] N. F. Mott, Proc. Phys. Soc. London 62A, 416 (1949)

[c2] Y. Cauchois and I. Manescu, C. R. Acad. Sci. 210, 172 (1940)

[c3] M. Brown, R. E. Peierls, and E. A. Stern, Phys. Rev. B 15, 738 (1977)

[c4] R. E. Dietz, L. F. Mattheiss, and J. H. Weaver, in Transition Metals, 1977, edited by M. J. G. Lee, J. M. Perz, and E. Fawcett (Institute of Physics, Bristol and London, 1978), p. 145

[c5] J. C. Slater and G. F. Koster, Phys. Rev. 94, 1498 (1954)

[c6] N. V. Smith, Phys. Rev. B 9, 1365 (1974)

[c7] P. Weinberger and F. Rosicky, Theor. Chim. Acta 48, 349 (1978)

[c8] L. F. Mattheiss and Y. Yafet (unpublished)

[c9] F. Herman and S. Skillman, Atomic Structure Calculations (Prentice-Hall, Englewood Cliffs, 1963)

[c10] N. E. Christensen, J. Phys. F 8, L51 (1978)

[c11] R. E. Dietz, E. G. McRae, and J. H. Weaver, Phys. Rev. B 21, 2229 (1980)

[c12] E. U. Condon and G. H. Shortley, Theory of Atomic Spectra (Cambridge University Press, London, 1953)

[c13] O. Jepson and O. K. Andersen, Solid State Commun. 9, 1763 (1971) G. Lehmann and M. Taut, Phys. Status Solidi B 54, 469 (1972)

[c14] N. V. Smith, G. K. Wertheim, S. Hüfner, and M. M. Traum, Phys. Rev. B 10, 3197 (1974)

[c15] Omitted endnote

[c16] Omitted endnote

[c17] O. K. Andersen, Phys. Rev. B 2, 883 (1970)

[c18] N. E. Christensen and B. O. Seraphin, Phys. Rev. B 4, 3321 (1971)

[c19] F. M. Mueller, J. W. Garland, M. H. Cohen, and K. H. Bennemann, Ann. Phys. 67, 19 (1971)

[c20] V. A. Fomichev, T. M. Zimkina, A. V. Rudnev, and S. A. Nemnonov, in Band Structure Spectroscopy of Metals and Alloys, edited by D. J. Fabian and L. M. Watson (Academic, New York, 1973)

[c21] R. C. Dobbyn, A. J. McAlister, J. R. Cuthill, and N. E. Erickson, Phys. Lett. 47A, 251 (1974)

[c22] A. J. McAlister, M. L. Williams, J. R. Cuthill, and R. C. Dobbyn, Solid State Commun. 9, 1775 (1971)

[c23] Y. Yafet and G. K. Wertheim, J. Phys. F 7, 357 (1977)

[c24] E. J. McGuire, Sandia Laboratories Report No. SC-RR-710835 (unpublished)

[c25] D. A. Goodings and R. Harris, J. Phys. C 2, 1808 (1969)

[c26] R. E. Dietz, E. G. McRae, Y. Yafet, and C. W. Caldwell, Phys. Rev. Lett. 33, 1372 (1974)

[c27] L. C. Davis and L. A. Feldkamp, Solid State Commun. 19, 413 (1976)

[c28] U. Fano, Phys. Rev. 124, 1866 (1961)

[c29] G. P. Williams, G. J. Lapeyre, F. Cerrina, I. T. McGovern, R. E. Dietz, and Y. Yafet (unpublished)

[c30] Y. Yafet, Phys. Rev. B 21, 5023 (1980)

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Relativistic tight-binding calculation of core-valence transitions in Pt and Au

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