Sodium-gold binaries: novel structures for ionic compounds from an ab initio structural search

Sarmiento-Perez, Rafael and Cerqueira, Tiago F. T. and Valencia-Jaime, Irais and Amsler, Maximilian and Goedecker, Stefan and Botti, Silvana and Marques, Miguel A. L. and Romero, Aldo H.. (2013) Sodium-gold binaries: novel structures for ionic compounds from an ab initio structural search. New journal of physics, 15. p. 115007.

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Official URL: https://edoc.unibas.ch/76340/

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Intermetallic compounds made of alkali metals and gold have intriguing electronic and structural properties that have not been extensively explored. We perform a systematic study of the phase diagram of one binary system belonging to this family, namely NaxAu1-x, using the ab initio minima hopping structural prediction method. We discover that the most stable composition is NaAu2, in agreement with available experimental data. We also confirm the crystal structures of NaAu2 and Na2Au, that were fully characterized in experiments, and identify a candidate ground-state structure for the experimental stoichiometry NaAu. Moreover, we obtain three other stoichiometries, namely Na3Au2, Na3Au and Na5Au, that could be thermodynamically stable. We do not find any evidence for the existence of the experimentally proposed composition NaAu5. Finally, we perform phonon calculations to check the dynamical stability of all reported phases and we simulate x-ray diffraction spectra for comparison with future experimental data.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:IOP Publishing
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:22 Apr 2020 12:24
Deposited On:22 Apr 2020 12:24

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