First-principles investigation of structural, electronic, optical, and mechanical properties of novel metallic ternary halides K3XBr6 (X = Sc, Y)

First-principles investigation of structural, electronic, optical, and mechanical properties of novel metallic ternary halides K3XBr6 (X = Sc, Y)

This study investigates the structural, electronic, optical, and mechanical properties of novel ternary halide compounds K3XBr6 (X = Sc, Y) using the FP-LAPW method within the WIEN2k framework. Structural analysis confirms their cubic symmetry, with optimized lattice parameters obtained via the Birc...

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Bibliographic Details
Main Authors: Jaffer Saddique, Amir Ullah, Khamael M. Abualnaja, Ahmed Azzouz-Rached, Nasir Rahman, Mudasser Husain, M.D. Alshahrani, Amani H. Alfaifi, Eman Almutib, Vineet Tirth, Ali Algahtani, Abid Ali Khan, Rajwali Khan
Format: Article
Language:English
Published: Elsevier 2025-08-01
Series:Results in Physics
Subjects:
FP-LAPW method
Wien2K
Structural stability
Mechanical Stability
Optoelectronic Properties
Online Access:http://www.sciencedirect.com/science/article/pii/S2211379725002414
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