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An Examination from Fundamental Principles Regarding the Structural, Elastic, Electronic, Magnetic, and Optical Characteristics of F Based Oxide full-Heusler Compounds | ||
| Progress in Physics of Applied Materials | ||
| دوره 6، شماره 2 - شماره پیاپی 11، بهمن 2026، صفحه 163-178 اصل مقاله (1.34 M) | ||
| نوع مقاله: Original Article | ||
| شناسه دیجیتال (DOI): 10.22075/ppam.2025.39751.1186 | ||
| نویسنده | ||
| Saadiya Benatmane* | ||
| 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 | ||
| تاریخ دریافت: 01 آذر 1404، تاریخ بازنگری: 22 آذر 1404، تاریخ پذیرش: 27 آذر 1404 | ||
| چکیده | ||
| 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. | ||
| کلیدواژهها | ||
| d Half-metals؛ First principles calculation؛ WIEN2k؛ Electronic properties؛ Green energy | ||
| مراجع | ||
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