Browsing by Author "Righi, Haroun"

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    A comprehensive computational investigation of the physical properties of the novel quaternary Heusler alloys TiZrRhX (X = Al, Ga)
    (Springer Nature, 2023-11-02) Turki, Bial Marouan; Righi, Haroun; Rached, Youcef; Rached, Djamel; Caid, Messaoud
    Through an ab-initio calculation employing the full-potential linearised augmented plane-wave (FP-LAPW) method, we present detailed computational results of the physical properties of TiZrRhX (X = Al, Ga) quaternary Heusler (QH) alloys based on a new atomic configuration. The equilibrium ground state of properties was predicted, revealing that the newly investigated quaternary Heusler compounds are energetically stable in the α-phase structure within the ferromagnetic order. The present compounds' computed structural parameters are very similar to those obtained in theoretical data. The compounds' formation energies have been examined to determine the thermodynamical stability. Both compounds exhibit a half-metallic ferromagnetic behaviour with semiconductor character in the minority spin channel, as demonstrated by their magnetoelectronic properties. This tendency is confirmed by the integer values of total magnetic moments, which likewise follow the Slater–Pauling rule. To evaluate the compounds' thermoelectric performance and predict potential high-tech applications, the transport properties are also calculated across a wide temperature range, from 300 to 800 K.
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    Structural, elastic, electronic and optical properties of lead-free double perovskites halides Rb2AgYX6 (X F, Cl, Br, I) using DFT functional
    (iopscience, 2025-05-30) Bahloul, Youcef; Bouzgou, Khelaf; Djaballah, Yacine; Righi, Haroun
    In recent years, there has been a growing interest in the development of new materials that can serve as alternatives for next-generation energy technologies and replace lead-containing compounds. In this study we conducted thorough evaluation of the structural and mechanical stability of Rb2AgYX6 (X = F, Cl, Br, I) compounds using the Vienna Ab-initio Simulation Package program, applying the generalized gradient approximation potential to evaluate their optoelectronic properties. Our analysis revealed four materials that exhibit exceptional mechanical stability. All the halides were found to be structurally stable in the cubic phase. Elastic stability was further confirmed through the application of the Born stability criteria, based on calculated elastic constants C11, C12, and C44. The band gaps of Rb2AgYF6, Rb2AgYCl6, Rb2AgYBr6 and Rb2AgYI6 were found to be 2.87 eV, 3.6 eV, 3.10 eV and 2.47 eV respectively, and these band gaps are of an indirect nature. The findings indicate that all halogen-based double perovskites materials demonstrate significant potential as photovoltaic absorbers for solar cell applications, as well as in a variety of other applications. Consequently, these perovskite materials emerge as highly promising candidates for prospective applications within the energy sector.