DFT study of the influence of Chalcogen substitution on the structural, mechanical, thermodynamic, magnetic, and electronic properties of Ag3FeX4 (X = S, Se, Te)

Abdalla Obeidat

doi:10.1016/j.chemphys.2025.112857

DFT study of the influence of Chalcogen substitution on the structural, mechanical, thermodynamic, magnetic, and electronic properties of Ag3FeX4 (X = S, Se, Te)

2025-10-01

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Abdalla Obeidat *

S

Saleh Abu-Rajouh

M

Mohammad-Khair Qaseer

DOI：10.1016/j.chemphys.2025.112857

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We investigated the structural, mechanical, and electronic properties of Ag3FeX4 (X = S, Se, Te) chalcogenides using density functional theory with PBE and PBE + U functionals. The compounds crystallize in a cubic P-43 m structure, showing systematic lattice expansion from 5.975 & Aring; (S) to 6.423 & Aring; (Te). Cohesive energy calculations reveal Ag3FeS4 as the most stable, with superior mechanical properties (bulk modulus = 22.87 GPa, shear modulus = 6.99 GPa), while Ag3FeTe4 exhibits greater ductility. Phonon dispersion confirms dynamical stability, with Debye temperatures decreasing from 149.3 K to 91.3 K, correlating with thermal conductivity variations. Magnetic properties demonstrate ferromagnetic ordering (similar to 3 mu B) dominated by Fe 3d states, preserved under Hubbard U corrections. Electronic structure analysis shows metallic conductivity arising from Fe 3d-chalcogen p hybridization, unaffected by U corrections. The combination of metallic behavior, mechanical anisotropy, and thermal stability suggests potential applications in spintronics and thermoelectrics.

Keywords:

DFT

Sulvanite-type

Chalcogenide

Magnetic properties

Mechanical properties

DFT study of the influence of Chalcogen substitution on the structural, mechanical, thermodynamic, magnetic, and electronic properties of Ag3FeX4 (X = S, Se, Te)

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