A Computational First Principle Examination of the Elastic, Optical, Structural and Electronic Properties of AlRF<sub>3</sub> (R = N, P) Fluoroperovskites Compounds

A Computational First Principle Examination of the Elastic, Optical, Structural and Electronic Properties of AlRF<sub>3</sub> (R = N, P) Fluoroperovskites Compounds

This work describes an ab initio principle computational examination of the optical, structural, elastic, electronic and mechanical characteristics of aluminum-based compounds AlRF<sub>3</sub> (R = N, P) halide-perovskites. For optimization purposes, we used the Birch–Murnaghan equation...

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Bibliographic Details
Main Authors: Amjad Ali Pasha, Hukam Khan, Mohammad Sohail, Nasir Rahman, Rajwali Khan, Asad Ullah, Abid Ali Khan, Aurangzeb Khan, Ryan Casini, Abed Alataway, Ahmed Z. Dewidar, Hosam O. Elansary
Format: Article
Language:English
Published: MDPI AG 2023-05-01
Series:Molecules
Subjects:
condense matter
fluoro-perovskite
visual properties
structural properties
electronic properties
Online Access:https://www.mdpi.com/1420-3049/28/9/3876

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https://www.mdpi.com/1420-3049/28/9/3876

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