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

Authors: R. Sarmiento-Pérez, T.F.T. Cerqueira, I. Valencia-Jaime, M. Amsler, S. Goedecker, S. Botti, M.A.L. Marques, and A.H. Romero

Ref.: New J. of Phys. 15, 115007 (2013)

Abstract: Intermetallic compounds made of alkali metals and gold have intriguing electronic and structural properties that are not 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 obtain 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.

Citations: 13 (Google scholar)

DOI: 10.1088/1367-2630/15/11/115007

Bibtex:

@article{Sarmiento_P_rez_2013,
	doi = {10.1088/1367-2630/15/11/115007},
	url = {https://doi.org/10.1088%2F1367-2630%2F15%2F11%2F115007},
	year = 2013,
	month = {nov},
	publisher = {{IOP} Publishing},
	volume = {15},
	number = {11},
	pages = {115007},
	author = {Rafael Sarmiento-P{\'{e}}rez and Tiago F T Cerqueira and Irais Valencia-Jaime and Maximilian Amsler and Stefan Goedecker and Silvana Botti and Miguel A L Marques and Aldo H Romero},
	title = {Sodium{\textendash}gold binaries: novel structures for ionic compounds from anab initiostructural search},
	journal = {New Journal of Physics}
}