Comparative DFT Study of K<sub>2</sub>AgSbBr<sub>6</sub> and K<sub>2</sub>NaScBr<sub>6</sub>: Exploring the Role of B<sup>′</sup>B<sup>″</sup> Cation Substitution on Material Properties

Comparative DFT Study of K<sub>2</sub>AgSbBr<sub>6</sub> and K<sub>2</sub>NaScBr<sub>6</sub>: Exploring the Role of B<sup>′</sup>B<sup>″</sup> Cation Substitution on Material Properties

The effects of cation substitution are the main emphasis of this investigation into the structural, mechanical, electronic, and optical properties of double perovskites K<sub>2</sub>AgSbBr<sub>6</sub> and K<sub>2</sub>NaScBr<sub>6</sub>. Outwardly favo...

Full description

Saved in:
Bibliographic Details
Main Authors: Abdelkebir Ejjabli, Mohamed Karouchi, Hamza Errahoui, Abdelmounaim Laassouli, Aymane El haji, Youssef Lachtioui, Omar Bajjou
Format: Article
Language:English
Published: MDPI AG 2025-06-01
Series:Atoms
Subjects:
double perovskites
density functional theory
structural stability
optical properties
cation substitution
Online Access:https://www.mdpi.com/2218-2004/13/6/53
Tags: Add Tag
No Tags, Be the first to tag this record!

Internet

https://www.mdpi.com/2218-2004/13/6/53

Similar Items