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Michoulier, E., Lemoine, D., Spiegelman, F., Nave, S., & Rapacioli, M. (2023). Dissipative friction dynamics within the density-functional based tight-binding scheme. EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 232(12), 1975–1983.
Résumé: The accurate description of an atom or molecule colliding with a metal surface remains challenging. Several strategies have been performed over the past decades to include in a Langevin dynamics the energy transfer related to electron–hole pair excitations in a phenomenological way through a friction contribution. We report the adaptation of two schemes previously developed in the literature to couple the electronic friction dynamics with the density-functional based tight-binding (DFTB) approach. The first scheme relies on an electronic isotropic friction coefficient determined from the local electronic density (local density friction approximation or LDFA). In the second one, a tensorial friction is generated from the non-adiabatic couplings of the ground electronic state with the single electron–hole excitations (electron tensor friction approximation or ETFA). New DFTB parameterization provides potential energy curves in good agreement with first-principle density-functional theory (DFT) energy calculations for selected pathways of hydrogen atom adsorbing onto the (100) silver surface or penetrating subsurface. Preliminary DFTB/Langevin dynamics simulations are presented for hydrogen atom scattering from the (100) silver surface and energy loss timescales are characterized.
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Kaddar, Y., Zhang, W., Enriquez, H., Dappe, Y. J., Bendounan, A., Dujardin, G., Mounkachi, O., El kenz, A., Benyoussef, A., Kara, A., & Oughaddou, H. (2023). Dirac Fermions in Blue Phosphorene Monolayer. ADVANCED FUNCTIONAL MATERIALS, 33(21), 2213664.
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Oughaddou, H., Kara, A., Rochdi, N., Dappe, Y. J., & Tetard, L. (2023). Special issue on advances in renewable energies, materials and technology. THE EUROPEAN PHYSICS JOURNAL APPLIED PHYSICS, 98, E2.
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Zhang, W., Zhang, X., Ono, L. K., Qi, Y., & Oughaddou, H. (2024). Recent Advances in Phosphorene: Structure, Synthesis, and Properties. SMALL, 20, 2303115.
Résumé: Phosphorene is a 2D phosphorus atomic layer arranged in a honeycomb lattice like graphene but with a buckled structure. Since its exfoliation from black phosphorus in 2014, phosphorene has attracted tremendous research interest both in terms of synthesis and fundamental research, as well as in potential applications. Recently, significant attention in phosphorene is motivated not only by research on its fundamental physical properties as a novel 2D semiconductor material, such as tunable bandgap, strong in-plane anisotropy, and high carrier mobility, but also by the study of its wide range of potential applications, such as electronic, optoelectronic, and spintronic devices, energy conversion and storage devices. However, a lot of avenues remain to be explored including the fundamental properties of phosphorene and its device applications. This review recalls the current state of the art of phosphorene and its derivatives, touching upon topics on structure, synthesis, characterization, properties, stability, and applications. The current needs and future opportunities for phosphorene are also discussed.
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Dai, J., Frantzeskakis, E., Aryal, N., Chen, K. - W., Fortuna, F., Rault, J. E., Le Fevre, P., Balicas, L., Miyamoto, K., Okuda, T., Manousakis, E., Baumbach, R. E., & Santander-Syro, A. F. (2021). Experimental Observation and Spin Texture of Dirac Node Arcs in Tetradymite Topological Metals. PHYSICAL REVIEW LETTERS, 126(19), 196407.
Résumé: We report the observation of a nontrivial spin texture in Dirac node arcs, i.e., novel topological objects formed when Dirac cones of massless particles extend along an open one-dimensional line in momentum space. We find that such states are present in all the compounds of the tetradymite M2Te2X family (M=Ti, Zr, or Hf and X=P or As) regardless of the weak or strong character of the topological invariant. The Dirac node arcs in tetradymites are thus the simplest possible textbook example of a type-I Dirac system with a single spin-polarized node arc.
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