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...

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Bibliographic Details

Published in:	Solid state communications Vol. 387; p. 115537
Main Authors:	Alqorashi, Afaf Khadr, Almalki, Wafa Mohammed, Ullah, Sami, Algethami, Norah, Khan, Firoz, Laref, Amel
Format:	Journal Article
Language:	English
Published:	Elsevier Ltd 01.09.2024
Subjects:	DFT Electronic properties Perovskites Surfaces Surfaces Electronic properties Perovskites DFT
ISSN:	0038-1098, 1879-2766
Online Access:	Get full text
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