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- Xavier Gonze, Bernard Amadon, +30 authors Joe W. Zwanziger
- Computer Physics Communications
- 2009

ABINIT [1] allows one to study, from first principles, systems made of electrons and nuclei (e.g. periodic solids, molecules, nanostructures, ...), on the basis of Density Functional Theory (DFT) and Many-Body Perturbation Theory. Beyond the computation of the total energy, charge density and electronic structure of such systems, ABINIT also implements many… (More)

Using first-principles calculations based on density functional theory, we study the properties of germanium telluride crystalline nanoplatelets and nanoparticles. Above a diameter of 2.7 nm, we predict the appearance of polarization vortices giving rise to an unusual ferrotoroidic ground state with a spontaneous and reversible toroidal moment of… (More)

- R Shaltaf, G-M Rignanese, X Gonze, Feliciano Giustino, Alfredo Pasquarello
- Physical review letters
- 2008

We use many-body perturbation theory, the state-of-the-art method for band-gap calculations, to compute the band offsets at the Si/SiO2 interface. We examine the adequacy of the usual approximations in this context. We show that (i) the separate treatment of band structure and potential lineup contributions, the latter being evaluated within… (More)

We have investigated Rb adsorption on the Si(100) surface for 0.5 and 1 monolayer coverages using the total energy method with norm-conserving pseudopotentials. For 2×1 reconstruction at 1 ML coverage symmetrized dimers are found to be energetically more favorable. On the other hand, half a ML coverage is found to have symmetrical dimers only for the most… (More)

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