Electronic and structural properties of Cu-Au alloys

P. Weinberger, V. Drchal, L. Szunyogh, J. Fritscher, B. I. Bennett

Research output: Contribution to journalArticle

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Abstract

The electronic and structural properties of random Cu-Au alloys have been determined using the (all-electron) fully relativistic Korringa-Kohn-Rostoker coherent potential approximation. The concentration was varied in steps of 10% (5% for the A3B and AB3 compositions) and total energy calculations were carried out to determine the corresponding equilibrium lattice constants. Just like the experimental data from which they differ at most by 1.5%, the calculated equilibrium lattice constants show a positive deviation from Vegards law. The calculated heat of mixing agrees well with the existing experimental data. The equilibrium spectral properties of random Cu-Au alloys are discussed in terms of theoretical photoemission spectra and are compared to experimental data for Cu3Au and pure Au. The structural properties of the compositional series are presented using lattice-constant- and concentration-dependent effective pair (and triplet) interactions up to fourth (tenth) -nearest neighbors and related quantities such as ordering energies and antiphase boundary energies. The ordering processes that govern the Cu3Au and CuAu structure are discussed.

Original languageEnglish
Pages (from-to)13366-13372
Number of pages7
JournalPhysical Review B
Volume49
Issue number19
DOIs
Publication statusPublished - 1994

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Electronic properties
Lattice constants
Structural properties
electronics
antiphase boundaries
Photoemission
energy
photoelectric emission
deviation
heat
Electrons
Chemical analysis
approximation
electrons
interactions
Hot Temperature

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Weinberger, P., Drchal, V., Szunyogh, L., Fritscher, J., & Bennett, B. I. (1994). Electronic and structural properties of Cu-Au alloys. Physical Review B, 49(19), 13366-13372. https://doi.org/10.1103/PhysRevB.49.13366

Electronic and structural properties of Cu-Au alloys. / Weinberger, P.; Drchal, V.; Szunyogh, L.; Fritscher, J.; Bennett, B. I.

In: Physical Review B, Vol. 49, No. 19, 1994, p. 13366-13372.

Research output: Contribution to journalArticle

Weinberger, P, Drchal, V, Szunyogh, L, Fritscher, J & Bennett, BI 1994, 'Electronic and structural properties of Cu-Au alloys', Physical Review B, vol. 49, no. 19, pp. 13366-13372. https://doi.org/10.1103/PhysRevB.49.13366
Weinberger, P. ; Drchal, V. ; Szunyogh, L. ; Fritscher, J. ; Bennett, B. I. / Electronic and structural properties of Cu-Au alloys. In: Physical Review B. 1994 ; Vol. 49, No. 19. pp. 13366-13372.
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