Modelling of structural, mechanical, electronic, and optical properties of Rb2TlXF6 (X = Ir, Rh) double perovskite compounds through density functional theory

Modelling of structural, mechanical, electronic, and optical properties of Rb2TlXF6 (X = Ir, Rh) double perovskite compounds through density functional theory

This study utilizes density functional theory (DFT) with the Tran–Blaha modified Becke–Johnson (TB-mBJ) exchange potential in the WIEN2k framework to comprehensively investigate the structural, electronic, elastic, and optical properties of Rb2TlIrF6 and Rb2TlRhF6 double perovskite compounds. Struct...

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Bibliographic Details
Main Authors: Wasi Ullah, Nasir Rahman, Mudasser Husain, Wafa Mohammed Almalki, Khamael M. Abualnaja, Ghaida Alosaimi, Soufyane Belhachi, Bashar.M. Al-Khamiseh, Vineet Tirth, Ahmed Azzouz-Rached, Hanan A. Althobaiti, Farooq Ali
Format: Article
Language:English
Published: Elsevier 2025-01-01
Series:Results in Physics
Subjects:
DFT
Wien2K
Structural stability
Elastic stability
TB-mBJ potential
Semiconductor
Online Access:http://www.sciencedirect.com/science/article/pii/S2211379724007642
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