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

Authors
Metadjer, N Laref, A Khelifa, B Mathieu, C Bresson, S Aourag, H
Citation
N. Metadjer et al., Tight-binding calculation of structural properties of bulk Cu3Au and its corresponding clusters, SUPERLATT M, 30(1), 2001, pp. 21-28
Citations number
21
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
SUPERLATTICES AND MICROSTRUCTURES
ISSN journal
07496036 → ACNP
Volume
30
Issue
1
Year of publication
2001
Pages
21 - 28
Database
ISI
SICI code
0749-6036(200107)30:1<21:TCOSPO>2.0.ZU;2-7
Abstract
A general tight-binding total energy scheme is used to calculate the struct ural properties of the intermetallic compound Cu3Au in different phases (L1 (2), A(15), NaCl, D0(9) and D0(22)). In most cases there is good agreement between our results and experiments. We also investigate the structural pro perties of different forms of the clusters (CuAu, CuAu2, CuAu3 and Cu6Au8). (C) 2001 Academic Press.