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Effects of an external electric field on the electronic properties and optical excitations of germanane and silicane monolayers

Autor: F Zaabar, F Mahrouche, S Mahtout, F Rabilloud, K Rezouali

Publikováno v: Journal of Physics: Condensed Matter. 35:175502

Using density functional theory in conjunction with many-body perturbation theory, we theoretically investigated the electronic structures of monolayers germanane and silicane in an applied out-of-plane uniform electric field. Our results show that a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1624081ad8276a127d08211f47e28ed6
https://doi.org/10.1088/1361-648x/acbe25

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Phonons in MoSe2/WSe2 van der Waals heterobilayer

Autor: Foudil Zaabar, Fayssal Mahrouche, Karim Rezouali, S. Mahtout, Alejandro Molina-Sanchez

We report first-principles calculations of the structural and vibrational properties of the synthesized two-dimensional van der Waals heterostructures formed by single-layers dichalcogenides MoSe2 and WSe2. We show that, when combining these systems

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e22db6b5702a5dc3610e0c4ae04aeaa6
http://arxiv.org/abs/2105.11370

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Growth behavior and electronic and optical properties of IrGen (n = 1–20) clusters

Autor: S. Mahtout, Mustafa Lasmi, Franck Rabilloud

Publikováno v: Journal of Nanoparticle Research
Journal of Nanoparticle Research, Springer Verlag, 2021, 23 (1), pp.26. ⟨10.1007/s11051-020-05124-x⟩

International audience; First principles calculations are performed to investigate the structural and electronic properties of small IrGen (n = 1–20) clusters. Cage-like configurations where the iridium atom is encapsulated inside a germanium cage

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e6cd51c1868b67baef945d27b2d43e82
https://doi.org/10.1007/s11051-020-05124-x

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DFT-based investigation of different properties for transition metal-doped germanium TMGen (TM = Ru, Rh; n = 1–20) clusters

Autor: Meriem Benaida, Soumaia Djaadi, S. Mahtout, Omar Bentouila, Moussab Harb, Kamal Eddine Aiadi

Publikováno v: Journal of Molecular Modeling. 26

The geometries and energetic, electronic, and magnetic features of transition metal-doped germanium (TMGen with TM = Ru, Rh; n = 1–20) clusters are systematically studied by means of first principle computations on the basis of the density function

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f4721effcda8d350c7b73b59a442a16d
https://doi.org/10.1007/s00894-020-04598-9

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The effect of palladium and platinum doping on the structure, stability and optical properties of germanium clusters: DFT study of PdGen and PtGen (n = 1–20) clusters

Autor: Franck Rabilloud, Mustapha Lasmi, S. Mahtout

Publikováno v: Computational and Theoretical Chemistry
Computational and Theoretical Chemistry, Elsevier, 2020, 1181, pp.112830. ⟨10.1016/j.comptc.2020.112830⟩

International audience; Structural, electronic and optical properties of germanium clusters doped with palladium and platinum atoms MGen (M = Pd,Pt and n = 1–20) are investigated in the framework of the density-functional theory. From n ≥ 10 or 1

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8bd0998d2a8e747493e3bdce1de17de3
https://hal.archives-ouvertes.fr/hal-02634488

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Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters

Autor: Chaouki Siouani, Franck Rabilloud, S. Mahtout

Publikováno v: Journal of Molecular Modeling
Journal of Molecular Modeling, Springer Verlag (Germany), 2019, 25 (5), pp.113. ⟨10.1007/s00894-019-3988-5⟩

International audience; The structural, electronic and magnetic properties of niobium- and tantalum-doped germanium clusters MGen (M = Nb, Ta and n = 1–19) were investigated by first principles calculations within the density functional theory (DFT

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::82cb41c24eac7a9a7cdeac8b1d4d74ff
https://pubmed.ncbi.nlm.nih.gov/30953156

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Electronic and magnetic properties of CrGe (15 ⩽n⩽ 29) clusters: A DFT study

Autor: Yacine Tariket, S. Mahtout

Publikováno v: Chemical Physics. 472:270-277

We report ab initio calculations of electronic and magnetic properties of medium-sized CrGe n (15 ⩽ n ⩽ 29) clusters using density functional theory. The encapsulation of Cr atoms within Ge n clusters leads to stable Cr encapsulated Ge n clusters

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::51dd674d7e71d4c068fce7305c392081
https://doi.org/10.1016/j.chemphys.2016.03.011

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