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- Centre National de la Recherche ScientifiqueFR13 papers
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5 papers · 2 filters
Spin-Transport in Defective Graphene Nanoribbons
S. M. -M. Dubois, G. -M. Rignanese, J. -C. Charlier
Using first-principles calculations, the effect of magnetic point defects (vacancy and adatom) is investigated in zigzag graphene nanoribbons. The structural, electronic, and spin-…
Lattice Dynamics and Specific Heat of - GeTe: a theoretical and experimental study
R. Shaltaf, X. Gonze, M. Cardona +2
We extend recent \textit{ab initio} calculations of the electronic band structure and the phonon dispersion relations of rhombohedral GeTe to calculations of the density of phonon…
Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
D. I. Bilc, R. Orlando, R. Shaltaf +3
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for…
Dynamical, dielectric, and elastic properties of GeTe
R. Shaltaf, E. Durgun, J. -Y. Raty +2
The dynamical, dielectric and elastic properties of GeTe, a ferroelectric material in its low temperature rhombohedral phase, have been investigated using first-principles density…
Band Offsets at the Si/SiO Interface from Many-Body Perturbation Theory
R. Shaltaf, G. -M. Rignanese, X. Gonze +2
We use many-body perturbation theory, the state-of-the-art method for band gap calculations, to compute the band offsets at the Si/SiO interface. We examine the adequacy of the…