2 papers
cond-mat.mes-hall2021
Fast Fisher-Lee approach for conductance calculations on BTB-based molecular junctions: effects of isomerization and electrode coupling
Sylvain Pitié, Mahamadou Seydou, Yannick. J. Dappe +3
In this work, we have implemented the Fisher-Lee formalism to couple non-equilibrium Green functions with tight-binding Density Functional to tackle large molecular systems. This m…
cond-mat.mtrl-sci2018
H induced decohesion of an Al grain boundary investigated with first principles: Proposed general conditions for instant breakage and delayed fracture
Flemming J. H. Ehlers, Mahamadou Seydou, David Tingaud +3
The uniaxial tensile test response of a H decorated 5 [100] twist grain boundary (GB) in face-centered-cubic Al has been examined with first principles. The impurity shows a st…