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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 Na_xAu_1−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: 20 (Google scholar)

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

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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 an$\less$i$\greater$ab initio$\less$/i$\greater$structural search},
	journal = {New Journal of Physics}
}