First-principles study of hydrogen ordering in lanthanum hydride and its effect on the metal-insulator transition

We discuss the structural details and the ordering of hydrogen in LaH sub(x) for 2 [< or =] x [< or =] 3. To this end, we combine first-principles calculations with the cluster-expansion method. This approach allows us to follow the H occupation of the interstitial sites within the face-center...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2012-07, Vol.86 (1), Article 014107
Hauptverfasser:	Kerscher, Tobias C., Schöllhammer, Gunther, Herzig, Peter, Wolf, Walter, Podloucky, Raimund, Müller, Stefan
Format:	Artikel
Sprache:	eng
Schlagworte:	Clusters Condensed matter Hydrogen storage Interstitials Mathematical analysis Metal-insulator transition Order disorder Vacancies
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!