39 citations · 107 across the 6 of their papers we have counts for
5 papers · 1 filter
Accurate evaluation of magnetic coupling between atoms with numerous open-shells : an ab-initio method
Alain Gellé, Julien Varignon, Marie-Bernadette Lepetit
We propose a new ab initio method designed for the accurate calculation of effective exchange integrals between atoms with numerous open-shells. This method applies to ferromagneti…
Charge order in the incommensurate compounds
Marie-Bernadette Lepetit, Alain Gellé
The present paper studies, using ab-initio calculations, the influence of the incommensurate structural modulations on the low energy physics of the $Sr\_{14-x}Ca\_xCu\_{24}O\_{41}…
Influence of the structural modulations and the Chain-ladder interaction in the compounds
Alain Gellé, Marie-Bernadette Lepetit
We studied the effects of the incommensurate structural modulations on the ladder subsystem of the family of compounds using ab-initio explicitly…
: a complete model for the chain sub-system
Alain Gellé, Marie-Bernadette Lepetit
A second neighbor model for the chain subsystem of the has been extracted from ab-initio calculations. This model does not use periodic approximat…
The role of dynamical polarization of the ligand to metal charge transfer excitations in {\em ab initio} determination of effective exchange parameters
Alain Gellé, Marketa L. Munzarová, Marie-Bernadette Lepetit +1
The role of the bridging ligand on the effective Heisenberg coupling parameters is analyzed in detail. This analysis strongly suggests that the ligand-to-metal charge transfer exci…