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Mechanical, half-metallic ferro-magnetic and thermoelectric properties double perovskites Li2W(Cl/Br)6 for spintronic and energy devices: DFT-calculations
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  • Published: 26 February 2026

Mechanical, half-metallic ferro-magnetic and thermoelectric properties double perovskites Li2W(Cl/Br)6 for spintronic and energy devices: DFT-calculations

  • Mehran Ahmad1,
  • Rajwali Khan2,
  • M. U. Sohaib3,
  • N. A. Noor4,
  • Sohail Mumtaz5,
  • Hosam O. Elansary6 &
  • …
  • A. Ibrahim7 

Scientific Reports , Article number:  (2026) Cite this article

We are providing an unedited version of this manuscript to give early access to its findings. Before final publication, the manuscript will undergo further editing. Please note there may be errors present which affect the content, and all legal disclaimers apply.

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  • Materials science
  • Physics

Abstract

Electron spin has improved numerous electronic applications, including quantum computing and data storage. The present research used density functional theory (DFT) within the FP-LAPW system implemented in WIEN2k to comprehensively examine the structural, electrical, magnetic, mechanical, and thermoelectric characteristics of halide double perovskites Li2W(Cl/Br)6. The PBE-sol functional along with the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential is used for precise bandgap calculations while the transport behavior is analyzed with the help of BoltzTraP program. Li2W(Cl/Br)6 crystallize in a stable cubic Fm3̅m state, as evidenced by negative formation energies (− 2.98 and − 2.05 eV for Li2WCl6 and Li2WBr6, respectively) and also with the verification of Born stability conditions. The computed Curie values of 426 K (Li2WCl6) and 394 K (Li2WBr6) demonstrate strong ferromagnetism at ambient temperature. Mechanical investigation suggests ductile response, with Pugh’s ratios more than 1.75 and anisotropy factors less than unity. Electronic band analysis reveals half-metallic properties, including full spin polarization at the Fermi level, caused by p-d and s-d orbital hybridizations in W-site octahedra. Ferromagnetic moments are mostly provided by W d-states, which reinforces strong ferromagnetic coupling. The total magnetic moment of 2µB in Li2W(Cl/Br)6 exhibit strong exchange splitting along with half metallic behavior. Thermoelectric examination shows encouraging transport behavior, with higher Seebeck coefficients and power factors at higher temperatures. Li2W(Cl/Br)6 double perovskites have half-metallic and thermoelectric characteristics, making them suitable for spintronic and energy conversion applications.

Data availability

The datasets used and/or analysed during the current study available from the corresponding author on reasonable request.

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Acknowledgements

The authors extend their appreciation to the Deanship of Research and Graduate Studies at King Khalid University for funding this work through Large Research Project under grant number RGP2/713/46.

Author information

Authors and Affiliations

  1. Department of Physics, RIPHAH International University, Campus Lahore, Lahore, 53700, Pakistan

    Mehran Ahmad

  2. National Water and Energy Center, United Arab Emirates University, Al Ain, 15551, United Arab Emirates

    Rajwali Khan

  3. CHEP, University of the Punjab, Lahore, Pakistan

    M. U. Sohaib

  4. Department of Physics, University of Sargodha, Sargodha, 40100, Pakistan

    N. A. Noor

  5. Department of Chemical and Biological Engineering, Gachon University, 1342 Seongnamdaero, Sujeong-gu, Seongnam-si, 13120, Republic of Korea

    Sohail Mumtaz

  6. Department of Plant Production, College of Food and Agricultural Sciences, King Saud University, P.O. Box 2460, Riyadh, 11451, Saudi Arabia

    Hosam O. Elansary

  7. Department of Physics, College of Science, King Khalid University, P. O. Box: 9004, Abha, 61413, Asir, Kingdom of Saudi Arabia

    A. Ibrahim

Authors
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Contributions

Mehran Ahmad: Conceptualization, Methodology, M.U. Sohaib: Software, Data curation, N.A. Noor: Visualization, Investigation, Supervision, Rajwali Khan; Software, Validation. Sohail Mumtaz: Writing- Original draft preparation, Hosam O. Elansary and A. Ibrahim : Writing- Reviewing and Editing.

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Correspondence to Rajwali Khan or N. A. Noor.

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Ahmad, M., Khan, R., Sohaib, M.U. et al. Mechanical, half-metallic ferro-magnetic and thermoelectric properties double perovskites Li2W(Cl/Br)6 for spintronic and energy devices: DFT-calculations. Sci Rep (2026). https://doi.org/10.1038/s41598-026-35445-1

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  • Received: 04 October 2025

  • Accepted: 06 January 2026

  • Published: 26 February 2026

  • DOI: https://doi.org/10.1038/s41598-026-35445-1

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Keywords

  • First-principle calculations
  • Mechanical parameters
  • Half metallic ferromagnetism
  • Exchange constant
  • Electrical conductivity
  • Spintronic devices
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