237 citations · 880 across the 11 of their papers we have counts for
8 papers · 1 filter
Electronic interaction on oxygen orbitals in oxides: Role of correlated orbitals on the example of UO and TiO
Robinson Outerovitch, Bernard Amadon
We carry out a detailed study of the role of electronic interaction on oxygen orbitals in a Mott insulator oxide (UO) and a charge transfer oxide (TiO). First, we calcu…
Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium
Bernard Amadon, Thomas Applencourt, Fabien Bruneval
We report an implementation of the constrained random phase approximation (cRPA) method within the projector augmented-wave framework. It allows for the calculation of the screened…
Thermodynamics of the α-γ transition in Cerium from first principles
Jordan Bieder, Bernard Amadon
We present a thermodynamical investigation of the alpha-gamma transition of Ce using first principles calculation based on the combination of Density Functional Theory with Dynamic…
A Self-consistent DFT+DMFT scheme in the Projector Augmented Wave : Applications to Cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT+U
Bernard Amadon
An implementation of full self-consistency over the electronic density in the DFT+DMFT framework on the basis of a plane wave-projector augmented wave (PAW) DFT code is presented.…
Study of the volume and spin collapse in orthoferrite LuFeO_3 using LDA+U
Donat J. Adams, Bernard Amadon
Rare earth (R) orthoferrites RFeO_3 exhibit large volume transitions associated with a spin collapse. We present here ab initio calculations on LuFeO_3. We show that taking into ac…
Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
B. Amadon, F. Lechermann, A. Georges +3
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dyn…
Self-consistency over the charge-density in dynamical mean-field theory: a linear muffin-tin implementation and some physical implications
L. V. Pourovskii, B. Amadon, S. Biermann +1
We present a simple implementation of the dynamical mean-field theory approach to the electronic structure of strongly correlated materials. This implementation achieves full self-…
The alpha-gamma transition of Cerium is entropy-driven
B. Amadon, S. Biermann, A. Georges +1
We emphasize, on the basis of experimental data and theoretical calculations, that the entropic stabilization of the gamma-phase is the main driving force of the alpha-gamma transi…