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

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 s...

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Veröffentlicht in:	New journal of physics 2013-11, Vol.15 (11), p.115007-9
Hauptverfasser:	Sarmiento-Pérez, Rafael, Cerqueira, Tiago F T, Valencia-Jaime, Irais, Amsler, Maximilian, Goedecker, Stefan, Botti, Silvana, Marques, Miguel A L, Romero, Aldo H
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Sciences Diffraction Electronics Engineering Sciences Intermetallic compounds Phase diagrams Phonons Physics Searching Spectra Stoichiometry
Online-Zugang:	Volltext
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