arXiv subjects

Fabien Fontaine-Vive

Publications and source records attributed to Fabien Fontaine-Vive.

2 recordsLinked to original sources

arXiv2011

Ab initio calculation of Effective Work Functions for a TiN/HfO2/SiO2/Si transistor stack

Ab initio techniques are used to calculate the effective work function (Weff) of a TiN/HfO2/SiO2/Si stack representing a metal-oxide-semiconductor (MOS) transistor gate taking into account first order many body effects. The required band offsets were calculated at each interface varying its composition. Finally the transitivity of LDA calculated bulk band lineups were used and completed by MBPT bulk corrections for the terminating materials (Si and TiN) of the MOS stack. With these corrections the ab initio calculations predict a Weff of a TiN metal gate on HfO2 to be close to 5.0 eV.

cond-mat.mtrl-sci↗

arXiv2006

NMscatt: a program for calculating inelastic scattering from large biomolecular systems using classical force-field simulations

Computational tools for normal mode analysis, which are widely used in physics and materials science problems, are designed here in a single package called NMscatt (Normal Modes & scattering) that allows arbitrarily large systems to be handled. The package allows inelastic neutron and X-ray scattering observables to be calculated, allowing comparison with experimental data produced at large scale facilities. Various simplification schemes are presented for analysing displacement vectors, which are otherwise too complicated to understand in very large systems.

physics.comp-ph↗