Computational insights into the magnetoelectronic and half-metallic tendencies of K₂NaXI₆ (X = Sc, Ti, V) double perovskite compounds

Double perovskites have gained prominence in materials science due to their unique properties and diverse applications. Our study explores the magnetoelectronic characteristics of the K₂NaXI₆ series, where X is Sc, Ti, or V. We employed density functional theory (DFT) calculations using the PBEsol f...

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Bibliographic Details
Published in:Journal of materials research Vol. 40; no. 5; pp. 718 - 726
Main Authors: Kheir Allah, Mohammed, Bensaid, Djillali, Mokaddem, Khadidja, Bensafa, Imad Khaled, Nour-Eddine Benkhettou, Bencherif, Kaddour
Format: Journal Article
Language:English
Published: Cham Springer International Publishing 14.03.2025
Springer Nature B.V
Subjects:
Alternative energy sources
Applied and Technical Physics
Approximation
Biomaterials
Bonding
Charge distribution
Chemistry and Materials Science
Crystal structure
Density functional theory
Electron density
Electron spin
Electron transport
Energy conversion
Energy gap
Inorganic Chemistry
Iodine
Magnetic properties
Materials Engineering
Materials Science
Nanotechnology
Optical properties
Perovskites
Potassium
Titanium
Vanadium
Perovskites
Ferromagnetic
Spintronic
Metal-insulator transition
Computation/computing
ISSN:0884-2914, 2044-5326
Online Access:Get full text
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Summary:Double perovskites have gained prominence in materials science due to their unique properties and diverse applications. Our study explores the magnetoelectronic characteristics of the K₂NaXI₆ series, where X is Sc, Ti, or V. We employed density functional theory (DFT) calculations using the PBEsol functional and the KTB-mBJ method to predict magnetic properties accurately. Our results revealed distinct electronic behaviors within the series. K₂NaScI₆ exhibited semiconducting properties with a direct band gap at the Γ point, suggesting potential for light-emitting and absorbing applications. Conversely, K₂NaTiI₆ and K₂NaVI₆ displayed half-metallic behavior with band gaps in the minority spin channel, indicating potential for spin-dependent electronic transport. To further understand chemical bonding and interactions, we conducted Bader charge analysis and electron density calculations. These investigations provide comprehensive insights into the charge distribution and bonding characteristics of these promising double perovskite materials. Graphic abstract
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ISSN:0884-2914
2044-5326
DOI:10.1557/s43578-025-01530-w