DFT insights into the stoichiometric (001), (011) and (111) thin film surfaces of Ba2NaIO6

In this work, first-principles DFT calculations were performed to investigate the geometric, electronic, and magnetic properties of double perovskite Ba2NaIO6 (BNIO) in the bulk, and thin film form. The results showed that bulk BNIO in cubic phase (Fm-3m, #225) has a lattice constant of 8.43 Å, and...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Solid state communications Jg. 387; S. 115537
Hauptverfasser:	Alqorashi, Afaf Khadr, Almalki, Wafa Mohammed, Ullah, Sami, Algethami, Norah, Khan, Firoz, Laref, Amel
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Elsevier Ltd 01.09.2024
Schlagworte:	DFT Electronic properties Perovskites Surfaces Surfaces Electronic properties Perovskites DFT
ISSN:	0038-1098, 1879-2766
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!