An Examination from Fundamental Principles Regarding the Structural, Elastic, Electronic, Magnetic, and Optical Characteristics of F Based Oxide full-Heusler Compounds

Document Type : Original Article

Author

Faculty of Sciences and Technology, Department of Science and Technology, BP227 Abdelhamid Ibn Badis University, 27000, Mostaganem, Algeria -Laboratory of Modelling and Simulation of Materials Science, Djillali Liabès University of Sidi Bel-Abbès, 22000, Sidi Bel-Abbes, Algeria

Abstract

This study presents a comprehensive investigation of the structural, electronic, magnetic, elastic, and optical properties of full‑Heusler compounds O₂XF (X = Ca, Sr, Ba) using first‑principles calculations based on density functional theory (DFT). The computations were carried out using the full‑potential linearized augmented plane wave (FP‑LAPW) method implemented in WIEN2k. The exchange–correlation potential was described using the generalized gradient approximation (GGA‑PBE), while the Tran–Blaha modified Becke–Johnson (TB‑mBJ) potential was applied to obtain accurate electronic structures. All compounds are found to crystallize in the Hg₂CuTi‑type structure with a ferromagnetic ground state. Elastic constants calculated via the IRelast module confirm their mechanical stability and ductile nature. Band structure and density of states (DOS) analyses reveal half‑metallic behavior: the majority‑spin channel exhibits a semiconducting character, whereas the minority‑spin channel remains metallic. The total magnetic moment of 3 μB per formula unit for all compounds agrees well with the Slater–Pauling rule Mtot=(24−Ztot) μB. Overall, the O₂XF (X = Ca, Sr, Ba) full‑Heusler alloys are identified as mechanically robust half‑metallic ferromagnets with 100% spin polarization, making them strong candidates for future spintronic and sustainable energy applications.

Keywords

Main Subjects

© 2025 The Author(s). Progress in Physics of Applied Materials published by Semnan University Press. This is an open access article under the CC-BY 4.0 license. (https://creativecommons.org/licenses/by/4.0/)

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Progress in Physics of Applied Materials
Volume 6, Issue 2 - Serial Number 11
In Progress
November 2026
Pages 163-178

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  • Receive Date: 22 November 2025
  • Revise Date: 13 December 2025
  • Accept Date: 18 December 2025

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