Structural, electronic and optical properties of theFeAs(1-x)La(x) ternary alloys: a first principles calculations

F. L. Kherfane; A. BOUKRAA; B. Beladel; A. Douara; I. E. Tibermacine; A. Rabehi; M. Benghanem

doi:10.46481/jnsps.2026.2921

Authors

F. L. Kherfane
Laboratory of New and Renewable Energy in Aride Zones (LENREZA), Kasdi Merbah University of Ouargla, Faculty of Mathematics and Material Sciences, BP. 511, 30 000 Ouargla, Algeria
A. BOUKRAA
Kasdi Merbah university of Ouargla. Faculty of Mathematics and Material Sciences BP.511, 30 000 Ouargla Algeria
B. Beladel
Ziane Achour University of Djelfa • Faculty of the Exact Science and Computer Science BP.3117, 17 000 Djelfa Algeria
A. Douara
Faculty of Science and Technology, Tissemsilt University, Tissemsilt, 38000, Algeria
I. E. Tibermacine
Department of Computer, Control, and Management Engineering, Sapienza University of Rome, 00185, Rome, Italy
A. Rabehi
Telecommunications and Smart Systems Laboratory, University of Djelfa, PO Box 3117, Djelfa 17000, Algeria
M. Benghanem
[email protected]

Physics Department, Faculty of Science, Islamic University of Madinah, Madinah, 42351, Saudi Arabia

Keywords:

FP-LAPW, , DFT, , FeAs(1-x)La(x), , Ternary alloys, , Superconductors, WIEN2K.

Abstract

This study investigates the structural, electronic, and optical properties of FeAs(1-x)La(x) alloys (x = 0, 0.25, 0.5, 0.75, 1) using the FP-LAPW method within the framework of density functional theory (DFT). The lattice parameter, bulk modulus, and its derivative were determined through Murnaghan’s equation of state, revealing deviations from Vegard's law with increasing lanthanum concentration. Analysis of the electronic band structure and refractive indices highlights changes in the band gap, while energy-volume relationships indicate stability in the Zinc-Blende structure. Further exploration of the orthorhombic phase is suggested to confirm the structural properties. Doping FeAs with rare-earth elements introduces significant challenges due to disparities in ionic size, charge, and chemical behavior, yet it can profoundly impact structural, electronic, and superconducting properties such as charge carrier density and lattice parameters. The results emphasize the importance of precise control over doping concentrations and preparation techniques to achieve stable compounds. This theoretical work underscores the potential of FeAs-based materials for advanced applications, paving the way for further experimental validation.

Dimensions

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