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Tight-binding calculation of structural properties of bulk Cu3Au and its corresponding clusters
Journal article   Peer reviewed

Tight-binding calculation of structural properties of bulk Cu3Au and its corresponding clusters

N. Metadjer, A. Laref, B. Khelifa, C. Mathieu, S. Bresson and H. Aourag
Superlattices and microstructures, Vol.30(1), pp.21-28
01/07/2001
DOI: https://doi.org/10.1006/spmi.2001.0988

Abstract

TBTE, clusters, intermetallic compounds
A general tight-binding total energy scheme is used to calculate the structural properties of the intermetallic compound Cu3Au in different phases (L12, A15, NaCl, D09and D022). In most cases there is good agreement between our results and experiments. We also investigate the structural properties of different forms of the clusters (CuAu, CuAu2, CuAu3and Cu6Au8).

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