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Search Results: 1 - 10 of 144350 matches for " B. Amadon "
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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,A. Georges
Physics , 2007, DOI: 10.1103/PhysRevB.76.235101
Abstract: 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-consistency over the charge density, taking into account correlation-induced changes to the total charge density and effective Kohn-Sham Hamiltonian. A linear muffin-tin orbital basis-set is used, and the charge density is computed from moments of the many body momentum-distribution matrix. The calculation of the total energy is also considered, with a proper treatment of high-frequency tails of the Green's function and self-energy. The method is illustrated on two materials with well-localized 4f electrons, insulating cerium sesquioxide Ce2O3 and the gamma-phase of metallic cerium, using the Hubbard-I approximation to the dynamical mean-field self-energy. The momentum-integrated spectral function and momentum-resolved dispersion of the Hubbard bands are calculated, as well as the volume-dependence of the total energy. We show that full self-consistency over the charge density, taking into account its modification by strong correlations, can be important for the computation of both thermodynamical and spectral properties, particularly in the case of the oxide material.
The alpha-gamma transition of Cerium is entropy-driven
B. Amadon,S. Biermann,A. Georges,F. Aryasetiawan
Physics , 2005, DOI: 10.1103/PhysRevLett.96.066402
Abstract: 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 transition of cerium in a wide temperature range below the critical point. Using a formulation of the total energy as a functional of the local density and of the f-orbital local Green's functions, we perform dynamical mean-field theory calculations within a new implementation based on the multiple LMTO method, which allows to include semi-core states. Our results are consistent with the experimental energy differences and with the qualitative picture of an entropy-driven transition, while also confirming the appearance of a stabilization energy of the alpha phase as the quasiparticle Kondo resonance develops.
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
Physics , 2011, DOI: 10.1088/0953-8984/24/7/075604
Abstract: 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. It allows for an accurate calculation of the total energy in DFT+DMFT within a plane wave approach. In contrast to frameworks based on the maximally localized Wannier function, the method is easily applied to f electron systems, such as cerium, cerium oxide (Ce2O3) and plutonium oxide (Pu2O3). In order to have a correct and physical calculation of the energy terms, we find that the calculation of the self-consistent density is mandatory. The formalism is general and does not depend on the method used to solve the impurity model. Calculations are carried out within the Hubbard I approximation, which is fast to solve, and gives a good description of strongly correlated insulators. We compare the DFT+DMFT and DFT+U solutions, and underline the qualitative differences of their converged densities. We emphasize that in contrast to DFT+U, DFT+DMFT does not break the spin and orbital symmetry. As a consequence, DFT+DMFT implies, on top of a better physical description of correlated metals and insulators, a reduced occurrence of unphysical metastable solutions in correlated insulators in comparison to DFT+U.
Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
B. Amadon,F. Lechermann,A. Georges,F. Jollet,T. O. Wehling,A. I. Lichtenstein
Physics , 2008, DOI: 10.1103/PhysRevB.77.205112
Abstract: The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is able to treat both strongly correlated insulators and metals. Several interfaces between LDA and DMFT have been used, such as (N-th order) Linear Muffin Tin Orbitals or Maximally localized Wannier Functions. Such schemes are however either complex in use or additional simplifications are often performed (i.e., the atomic sphere approximation). We present an alternative implementation of LDA+DMFT, which keeps the precision of the Wannier implementation, but which is lighter. It relies on the projection of localized orbitals onto a restricted set of Kohn-Sham states to define the correlated subspace. The method is implemented within the Projector Augmented Wave (PAW) and within the Mixed Basis Pseudopotential (MBPP) frameworks. This opens the way to electronic structure calculations within LDA+DMFT for more complex structures with the precision of an all-electron method. We present an application to two correlated systems, namely SrVO3 and beta-NiS (a charge-transfer material), including ligand states in the basis-set. The results are compared to calculations done with Maximally Localized Wannier functions, and the physical features appearing in the orbitally resolved spectral functions are discussed.
Structural properties and quasiparticule energies of cubic SrO, MgO and SrTiO3
G. Cappellini,S. Bouette-Russo,B. Amadon,C. Noguera,F. Finocchi
Physics , 2000, DOI: 10.1088/0953-8984/12/15/315
Abstract: The structural properties and the band structures of the charge-transfer insulating oxides SrO, MgO and SrTiO3 are computed both within density functional theory in the local density approximation (LDA) and in the Hedin's GW scheme for self-energy corrections, by using a model dielectric function, which approximately includes local field and dynamical effects. The deep valence states are shifted by the GW method to higher binding energies, in very good agreement with photoemission spectra. Since in all of these oxides the direct gaps at high-symmetry points of the Brillouin zone may be very sensitive to the actual value of the lattice parameter a, already at the LDA level, self-energy corrections are computed both at the theoretical and the experimental a. For MgO and SrO, the values of the transition energies between the valence and the conduction bands are improved by GW corrections, while for SrTiO3 they are overestimated. The results are discussed in relation to the importance of local field effects and to the nature of the electronic states in these insulating oxides.
Thermodynamics of the α-γ transition in Cerium from first principles
Jordan Bieder,Bernard Amadon
Physics , 2013, DOI: 10.1103/PhysRevB.89.195132
Abstract: 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 Dynamical Mean Field Theory. First, the scheme allows for an improvement in the description of spectral functions. Secondly, we are able to identify unambiguously a negative curvature in the internal energy versus volume curves. Thirdly, we compute - thanks to extensive calculations -, the electronic entropy and find thermodynamical functions variations during the transition in good agreement with experiment but with a renormalized temperature.
Study of the volume and spin collapse in orthoferrite LuFeO_3 using LDA+U
Donat J. Adams,Bernard Amadon
Physics , 2009, DOI: 10.1103/PhysRevB.79.115114
Abstract: 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 account the strong correlation among the Fe-3d electrons is necessary. Indeed, with the LDA+U method in the Projector Augmented Wave (PAW), we are able to describe the isostructural phase transition at 50 GPa, as well as a volume discontinuity of 6.0% at the transition and the considerable reduction of the magnetic moment on the Fe ions. We further investigate the effect of the variation of U and J and find a linear dependence of the transition pressure on these parameters. We give an interpretation for the non-intuitive effect of J. This emphasizes the need for a correct determination of these parameters especially when the LDA+U is applied to systems (e.g in geophysical investigations) where the transition pressure is a priori unknown.
EROS 2 proper motion survey: Constraints on the halo white dwarfs
B. Goldman,C. Afonso,Ch. Alard,J. -N. Albert,A. Amadon,J. Andersen,R. Ansari,E. Aubourg,P. Bareyre,F. Bauer,J. -Ph. Beaulieu,G. Blanc
Physics , 2002, DOI: 10.1051/0004-6361:20020827
Abstract: We are conducting a 377-square-degree proper motion survey in the ~V and I bands in order to determine the cool white dwarf contribution to the Galactic dark matter. Using the 250 square degrees for which we possess three epochs, and applying selection criteria designed to isolate halo-type objects, we find no candidates in a 5500 pc^3 effective volume for old, fast M_V=17 white dwarfs. We check the detection efficiency by cross-matching our catalogue with Luyten's NLTT catalogue. The halo white dwarf contribution cannot exceed 5% (95% C.L.) for objects with M_V=17 and 1
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
Physics , 2014, DOI: 10.1103/PhysRevB.89.125110
Abstract: 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 interaction in the same Wannier orbitals as our recent DFT+U and DFT+DMFT implementations. We present calculations of the dynamical Coulomb screened interaction in uranium dioxide and alpha and gamma cerium on Wannier functions. We show that a self-consistent calculation of the static screened interaction in DFT+U together with a consistent Wannier basis is mandatory for gamma cerium and uranium dioxide. We emphasize that a static approximation for the screened interaction in alpha cerium is too drastic.
Observation of periodic variable stars towards the galactic spiral arms by EROS II
F. Derue,J. B. Marquette,S. Lupone,C. Afonso,C. Alard,J-N. Albert,A. Amadon,J. Andersen,R. Ansari,E. Aubourg,P. Bareyre,F. Bauer,J-P. Beaulieu,G. Blanc
Physics , 2002, DOI: 10.1051/0004-6361:20020570
Abstract: We present the results of a massive variability search based on a photometric survey of a six square degree region along the Galactic plane at ($l = 305^\circ$, $b = -0.8^\circ$) and ($l = 330^\circ$, $b = -2.5^\circ$). This survey was performed in the framework of the EROS II (Exp\'erience de Recherche d'Objets Sombres) microlensing program. The variable stars were found among 1,913,576 stars that were monitored between April and June 1998 in two passbands, with an average of 60 measurements. A new period-search technique is proposed which makes use of a statistical variable that characterizes the overall regularity of the flux versus phase diagram. This method is well suited when the photometric data are unevenly distributed in time, as is our case. 1,362 objects whose luminosity varies were selected. Among them we identified 9 Cepheids, 19 RR Lyrae, 34 Miras, 176 eclipsing binaries and 266 Semi-Regular stars. Most of them are newly identified objects. The cross-identification with known catalogues has been performed. The mean distance of the RR Lyrae is estimated to be $\sim 4.9 \pm 0.3$ kpc undergoing an average absorption of $\sim 3.4 \pm 0.2$ magnitudes. This distance is in good agreement with the one of disc stars which contribute to the microlensing source star population.Our catalogue and light curves are available electronically from the CDS, Strasbourg and from our Web site http://eros.in2p3.fr.
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