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Electronic structure of the Cu 3 Au(1 1 1) surface

Publication ,  Conference
Lekka, CE; Bernstein, N; Mehl, MJ; Papaconstantopoulos, DA
Published in: Applied Surface Science
October 15, 2003

Using the NRL-tight binding method, we investigate the electronic structure of the unrelaxed Cu 3 Au(111) surface. The tight binding parameters were determined by fitting to LDA calculations and found to reproduce the surface energy, bulk elastic constants and bulk phonon modes. The surface electronic band structure shows electronic states at the center of the Brillouin zone, within -0.1Ry of the Fermi level, in agreement with available photoemission data. For these states, we give an interpretation and characterization of the contributions of the s, p and d electrons of the Cu and Au atoms. Charge calculations on each atom indicate that upon formation of Cu 3 Au there is charge transfer from the Au atoms to the Cu atoms in agreement with previous X-ray experiments. The Cu 3 Au(111) surface atoms are found to gain charge compared to the bulk system, and the Au atoms regain some of the charge that they lost upon formation of bulk Cu 3 Au. Despite the fact that this tight binding Hamiltonian was fitted to bulk properties of the Cu 3 Au system, it is able to accurately describe the main features of the Cu 3 Au(111) surface, suggesting that this method is reliable for studying binary intermetallic alloy surfaces. © 2003 Published by Elsevier Science B.V.

Duke Scholars

Published In

Applied Surface Science

DOI

ISSN

0169-4332

Publication Date

October 15, 2003

Volume

219

Issue

1-2

Start / End Page

158 / 166

Related Subject Headings

  • Applied Physics
 

Citation

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Lekka, C. E., Bernstein, N., Mehl, M. J., & Papaconstantopoulos, D. A. (2003). Electronic structure of the Cu 3 Au(1 1 1) surface. In Applied Surface Science (Vol. 219, pp. 158–166). https://doi.org/10.1016/S0169-4332(03)00592-0
Lekka, C. E., N. Bernstein, M. J. Mehl, and D. A. Papaconstantopoulos. “Electronic structure of the Cu 3 Au(1 1 1) surface.” In Applied Surface Science, 219:158–66, 2003. https://doi.org/10.1016/S0169-4332(03)00592-0.
Lekka CE, Bernstein N, Mehl MJ, Papaconstantopoulos DA. Electronic structure of the Cu 3 Au(1 1 1) surface. In: Applied Surface Science. 2003. p. 158–66.
Lekka, C. E., et al. “Electronic structure of the Cu 3 Au(1 1 1) surface.” Applied Surface Science, vol. 219, no. 1–2, 2003, pp. 158–66. Scopus, doi:10.1016/S0169-4332(03)00592-0.
Lekka CE, Bernstein N, Mehl MJ, Papaconstantopoulos DA. Electronic structure of the Cu 3 Au(1 1 1) surface. Applied Surface Science. 2003. p. 158–166.
Journal cover image

Published In

Applied Surface Science

DOI

ISSN

0169-4332

Publication Date

October 15, 2003

Volume

219

Issue

1-2

Start / End Page

158 / 166

Related Subject Headings

  • Applied Physics