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

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
    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

[1] J. E. Moore, “The birth of topological insulators,” Nature, vol. 464, no. 7286, pp. 194–198, Mar. 2010.

[2] Douara, A., Rabehi, A., Guermoui, M., Daha, R., & Tibermacine, I. E. (2024). Simulation-based optimization of barrier and spacer layers in InAlN/GaN HEMTs for improved 2DEG density. Micro and Nanostructures, 195, 207950.

[3] Rabehi, A., Douara, A., Mohamed, E., Zenzen, R., & Amrani, M. (2024). Impact of Grain Boundaries on The Electrical Characteristics and Breakdown Behavior of Polycrystalline Silicon Pin Diodes: A Simulation Study. ITEGAM-JETIA, 10(49), 59-64.‏‏

[4] Douara, A., Rabehi, A., Guermoui, M., Daha, R., & Tibermacine, I. E. (2024). Impact of AlN Buffer Layer Thickness on Electronic and Electrical Characteristics of In0. 17Al0. 83N/GaN High-Electron-Mobility Transistor. Physics of the Solid State, 66(6), 157-164.‏

[5] J. Ma et al., “Properties and applications of superconductors: A review,” Progress in Materials Science, vol. 116, p. 100637, Jan. 2021.

[6] X. Zhang et al., “Lanthanide-based materials for advanced luminescent applications,” Nature Reviews Materials, vol. 2, p. 17023, Mar. 2017.

[7] T. Mikami et al., “Optoelectronic properties of lanthanide-doped semiconductors,” Optical Materials, vol. 106, p. 109987, Dec. 2020.

[8] Rabehi, A., Douara, A., Rabehi, A., Helal, H., Younsi, A. M., Amrani, M., ... & Benamara, Z. (2024). Accurate parameter estimation of Au/GaN/GaAs schottky diode model using grey wolf optimization. Revista Mexicana de Física, 70(2 Mar-Apr), 021004-1.‏

[9] Douara, A., Rabehi, A., & Baitiche, O. (2023). Impact of AlN interlayer on the electronic and IV characteristics of In0. 17Al0. 83N/GaN HEMTs devices. Revista mexicana de física, 69(3), 0-0.‏

[10] S. Curtarolo et al., “High-throughput characterization of lanthanide-based alloys,” Computational Materials Science, vol. 203, pp. 110344, Sep. 2021.

[11] C. Kittel, Introduction to Solid State Physics, 8th ed., Wiley, 2004.

[12] G. Kresse and J. Hafner, “Ab initio molecular dynamics for liquid metals,” Physical Review B, vol. 47, no. 1, pp. 558–561, Jan. 1993.

[13] Douara, A., Rabehi, A., Baitiche, O., & Hamdani, M. (2023). Improved electrical characteristics of Al_ (x) Ga_ (1− x) N/GaN High Electron Mobility Transistor by effect of physical and geometrical parameters. Revista Mexicana de Física, 69(4), 9.‏

[14] R. Moussa et al. "Structural, electronic, optical, thermodynamic and elastic properties of the zinc-blende AlxIn1-xN ternary alloys: a first principles calculations." Journal of Physics and Chemistry of Solids, vol.119, pp 36-49, Aug. 2018.

[15] Y. Kamihara et al. "Iron-based layered superconductor La [O1-x F x] FeAs (x= 0.05− 0.12) with Tc= 26 K." Journal of the American Chemical Society vol. 130, no.11,pp. 3296-3297, 2008.

[16] Douara, A., Rabehi, A., & Hamdani, M. (2022). Effect of Geometrical and Physical parameters of AlGaN/GaN HEMT on the electrical characteristics with AlN spacer layer. International Journal of Advanced Studies in Computers, Science and Engineering, 11(12), 1-9.‏

[17] J.Paglione et al., “High-temperature superconductivity in iron-based materials”. Nature physics,vol. 6, no. 9, p 645-658, 2010.

[18] P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k: An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties, Vienna University of Technology, Vienna, Austria, 2001.

[19] J. Heyd, G. E. Scuseria, and M. Ernzerhof, “Hybrid functionals based on a screened Coulomb potential,” The Journal of Chemical Physics, vol. 118, no. 18, pp. 8207–8215, May 2003.

[20] F. Tran and P. Blaha, “Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential,” Physical Review Letters, vol. 102, no. 22, p. 226401, Jun. 2009.

[21] Abdelaziz, R., Abdelhalim, R., Abdelmalek, D., Hicham, H., Oussama, B., Boudali, A., ... & Zineb, B. (2022). Modeling the abnormal behavior of the 6H-SiC Schottky diode using lambert W function.‏

[22] Douara, A., Rabehi, A., Djellouli, B., Ziane, A., & Abid, H. (2021). 2-D optimisation current–voltage characteristics in AlGaN/GaN HEMTs with influence of passivation layer. International Journal of Ambient Energy, 42(12), 1363-1366.‏

[23] A. Jain et al., “The Materials Project: A materials genome approach to accelerating materials innovation,” APL Materials, vol. 1, no. 1, pp. 011002, Jul. 2013.

[24] X. Zhang et al., “Recent advances in DFT methods for electronic structure calculations,” Computational Materials Science, vol. 165, p. 110569, Apr. 2019.

[25] A. C. Garcia-Castro et al., “Beyond DFT: Advanced methods for accurate band gap predictions in semiconductors,” Chemical Physics Letters, vol. 738, pp. 136853, Feb. 2020.

[26] J. Y. Wang et al., “Density functional theory insights into ternary alloys for energy storage,” Materials Today Energy, vol. 25, p. 100954, Sep. 2022.

[27] N. Murnaghan, “The compressibility of media under extreme pressures,” Proceedings of the National Academy of Sciences, vol. 30, no. 9, pp. 244–247, 1944.

[28] J. S. Wróbel, D. Nguyen-Manh, M. Lavrentiev, M. Muzyk, and S. L. Dudarev, “Phase stability of ternary fcc and bcc Fe-Cr-Ni alloys” Phys. Rev. B, vol. 91, p. 024108, Jan. 2015.

[29] R. W. Boyd, Nonlinear Optics, 3rd ed., Academic Press, 2008.

[30] S. Grimme et al., “Density functional calculations with dispersion corrections for flexible molecules,” Nature Chemistry, vol. 2, no. 1, pp. 1–10, Jan. 2010.

[31] X. He et al., “High-performance ternary alloys for photonics,” Photonics Research, vol. 10, no. 3, pp. 123–135, Mar. 2022.

[32] T. C. Sum and N. Mathews, “Emergence of perovskite solar cells,” Energy & Environmental Science, vol. 7, no. 8, pp. 2518–2534, 2014.

[33] Z. Wang et al., “Recent developments in optical characterization of semiconductor alloys,” Journal of Materials Research, vol. 36, no. 2, pp. 124–139, Jan. 2021.

Published

2026-02-01

How to Cite

Structural, electronic and optical properties of theFeAs(1-x)La(x) ternary alloys: a first principles calculations. (2026). Journal of the Nigerian Society of Physical Sciences, 8(1). https://doi.org/10.46481/jnsps.2026.2921

Issue

Volume 8, Issue 1, February 2026

Section

Physics & Astronomy
Copyright & Licensing

Copyright (c) 2025 F. L. Kherfane, A. BOUKRAA, B. Beladel, A. Douara, I. E. Tibermacine, A. Rabehi, M. Benghanem (Author)

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite

Structural, electronic and optical properties of theFeAs(1-x)La(x) ternary alloys: a first principles calculations. (2026). Journal of the Nigerian Society of Physical Sciences, 8(1). https://doi.org/10.46481/jnsps.2026.2921

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