First-principles study of structural, elastic, electronic and optical properties of XRbCl3 (X = Ca, Ba) perovskite compounds

First-principles study of structural, elastic, electronic and optical properties of XRbCl3 (X = Ca, Ba) perovskite compounds

We report on DFT calculations of electronic, elastic and optical properties of XRbCl3 (X = Ca, Ba) perovskites using the FP-LAPW method. The investigated compounds crystallize in a cubic structure, with structural optimization performed using the Birch-Murnaghan equation of state. The optimized latt...

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Bibliographic Details
Main Authors: Norah Algethami, Aiman Jehan, Nasir Rahman, Saima Naz Khan, Wafa Mohammed Almalki, Mudasser Husain, Vineet Tirth, Hanan A. Althobaiti, Yazen M. Alawaideh, Khamael M. Abualnaja, Ghaida Alosaimi
Format: Article
Language:English
Published: Elsevier 2025-03-01
Series:Results in Physics
Subjects:
Halides perovskites
Structural
Elastic and optoelectronic properties
Wien2K
Online Access:http://www.sciencedirect.com/science/article/pii/S2211379725000579
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