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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.
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Sustainable Energy and Fuels Materials, Processing Methods, and Development
(Taylor & Francis, 2024-10-30) Verma, Piush; Boubakeur, Ahmed; Mokhnache, Leila; Raj, Balwinder
Sustainability refers to the concept that all people should be able to meet their basic needs indefinitely, without compromising future generations. Sustainability, in terms of energy, embraces the same principles. One day the world will run out of fossil fuels. We need to realize how important sustainable energy is and its significance when it comes to the future of our planet. Sustainable energy includes any energy source that cannot be depleted and can remain viable forever. It does not need to be renewed or replenished; sustainable energy meets our demand for energy without any risk of failing or running out. This is why sustainable energy is the answer to our energy needs. Furthermore, sustainable energy doesn’t harm the environment (or at most, there is a minimal risk), increase climate change, or cost a heavy price. Although there is a cost associated with creating and building ways to capture sustainable energy, the energy sources themselves are typically free. The main objective of this book is to provide an up-to-date review of conduction mechanisms, structure construction, operation, performance evaluation, and applications of various renewable energies and fuels. The current trend in innovation is likely to explore the potential to connect novel materials, design methods, and new techniques, which would allow us to maintain existing resources and develop new methods by employing smart technologies. This book provides a complete insight into recent advancements in nanomaterials, renewable energy design, and applications. The purpose of this book is to provide relevant theoretical frameworks that include materials, modeling, circuit design, and the latest developments in experimental work in the field of renewable energy and fuels.
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Flavonoid glycosides and triterpenoids from Atractylis flava
(ELSEVIER, 2012-10-24) Chabani, Sonia; Haba, Hamada; Lavaud, Catherine; Benkhaled, Mohammed; Harakat, Dominique
Two new flavonoid glycosides, together with twelve known compounds including seven flavonoids and five triterpenoids were isolated from the whole plant Atractylis flava Desf. The structures of new compounds have been elucidated as 6-hydroxykaempferol 6-methyl ether 7-O-β-glucopyranuronoside (1) and isorhamnetin 3-O-[(6″′-O-E-feruloyl)-β-d-glucopyranosyl-(1 → 2)]-β-d-galactopyranoside (2) named Atraflavoside A and B successively, on the basis of physical and spectroscopic analysis, including 1D and 2D NMR (1H, 13C, COSY, TOCSY, HSQC, HMBC and NOESY) and mass spectrometry (HRESIMS) whereas those of the known compounds (3–14) were established by spectral comparison with those published in the literature.
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Three new oleanane-type triterpene saponins from Atractylis flava
(ELSEVIER, 2015-12-11) Chabani, Sonia; Lavaud, Catherine; Benkhaled, Mohammed; Harakat, Dominique; Long, Christophe; Haba, Hamada
Three new bidesmosidic saponins (1–3), along with thirteen known metabolites consisting of two flavonoids and eleven triterpenoids were identified in dichloromethane and n-butanol extracts of the whole plant Atractylis flava Desf. The saponins were characterized as 3-O-[β-d-glucuronopyranosyl]-28-O-[β-d-xylopyranosyl-(1 → 4)-α-l-rhamnopyranosyl-(1 → 2)-β-d-xylopyranosyl]-16α-hydroxygypsogenic acid (1), 3-O-[β-d-glucuronopyranosyl]-28-O-[β-d-xylopyranosyl-(1 → 4)-α-l-rhamnopyranosyl-(1 → 2)-α-l-arabinopyranosyl]-16α-hydroxygypsogenic acid (2), and 3-O-[β-d-galactopyranosyl-(1 → 2)-β-d-glucuronopyranosyl]-28-O-[((3-O-acetyl)-β-d-xylopyranosyl)-(1 → 4)-((2-O-acetyl)-α-l-rhamnopyranosyl)-(1 → 2)-β-d-xylopyranosyl]-quillaic acid (3). Structures of all isolated compounds were elucidated by spectroscopic analysis, including 1D and 2D NMR (1H, 13C, COSY, HSQC, TOCSY, HSQC-TOCSY, HMBC, ROESY and NOESY), high-resolution electrospray ionization mass spectrometry (HRESIMS), acid hydrolysis, measurement of optical rotation and comparison with literature data.