3 papers
cond-mat.mtrl-sci2022★ 72 cited
Advancement of the Homogeneous Background Method for the Computational Simulation of Electrochemical Interfaces
Arthur Hagopian, Marie-Liesse Doublet, Jean-Sébastien Filhol +1
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes fo…
cond-mat.mtrl-sci2020
Unexpected band gap increase in the Fe2VAl Heusler compound
A. Berche, M. Talla Noutack, M. -L. Doublet +1
Knowing the electronic structure of a material is essential in energy applications to rationalize its performance and propose alternatives. Materials for thermoelectric application…
cond-mat.str-el2005
Leading interactions in the - compound
Marie-Liesse Doublet, Marie-Bernadette Lepetit
The present study shows that the electronic structure of the - family of compounds () is based on weakly interacting two-leg ladders, in contra…