The alpha-gamma transition of Cerium is entropy-driven

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.Comment: 5 pages, 6 figure

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

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.Comment: 19 pages, 9 figures. This is an author-created, un-copyedited version of an article accepted for publication in Journal of Physics: Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at doi: 10.1088/0953-8984/24/7/07560

Study of the volume and spin collapse in orthoferrite LuFeO_3 using LDA+U

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

Correlated hopping of electrons: Effect on the Brinkman-Rice transition and the stability of metallic ferromagnetism

We study the Hubbard model with bond-charge interaction (`correlated hopping') in terms of the Gutzwiller wave function. We show how to express the Gutzwiller expectation value of the bond-charge interaction in terms of the correlated momentum-space occupation. This relation is valid in all spatial dimensions. We find that in infinite dimensions, where the Gutzwiller approximation becomes exact, the bond-charge interaction lowers the critical Hubbard interaction for the Brinkman-Rice metal-insulator transition. The bond-charge interaction also favors ferromagnetic transitions, especially if the density of states is not symmetric and has a large spectral weight below the Fermi energy.Comment: 5 pages, 3 figures; minor changes, published versio

Self-consistency over the charge-density in dynamical mean-field theory: a linear muffin-tin implementation and some physical implications

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.Comment: 20 pages, 6 figures (submitted in The Physical Review B

Metallic ferromagnetism without exchange splitting

In the band theory of ferromagnetism there is a relative shift in the position of majority and minority spin bands due to the self-consistent field due to opposite spin electrons. In the simplest realization, the Stoner model, the majority and minority spin bands are rigidly shifted with respect to each other. Here we consider models at the opposite extreme, where there is no overall shift of the energy bands. Instead, upon spin polarization one of the bands broadens relative to the other. Ferromagnetism is driven by the resulting gain in kinetic energy. A signature of this class of mechanisms is that a transfer of spectral weight in optical absorption from high to low frequencies occurs upon spin polarization. We show that such models arise from generalized tight binding models that include off-diagonal matrix elements of the Coulomb interaction. For certain parameter ranges it is also found that reentrant ferromagnetism occurs. We examine properties of these models at zero and finite temperatures, and discuss their possible relevance to real materials

Consistent LDA'+DMFT approach to electronic structure of transition metal oxides: charge transfer insulators and correlated metals

We discuss the recently proposed LDA'+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials. In this approach the local exchange-correlation portion of electron-electron interaction is excluded from self consistent LDA calculations for strongly correlated electronic shells, e.g. d-states of transition metal compounds. Then the corresponding double counting term in LDA+DMFT Hamiltonian is consistently set in the local Hartree (fully localized limit - FLL) form of the Hubbard model interaction term. We present the results of extensive LDA'+DMFT calculations of densities of states, spectral densities and optical conductivity for most typical representatives of two wide classes of strongly correlated systems in paramagnetic phase: charge transfer insulators (MnO, CoO and NiO) and strongly correlated metals (SrVO3 and Sr2RuO4). It is shown that for NiO and CoO systems LDA'+DMFT qualitatively improves the conventional LDA+DMFT results with FLL type of double counting, where CoO and NiO were obtained to be metals. We also include in our calculations transition metal 4s-states located near the Fermi level missed in previous LDA+DMFT studies of these monooxides. General agreement with optical and X-ray experiments is obtained. For strongly correlated metals LDA$^\prime$+DMFT results agree well with earlier LDA+DMFT calculations and existing experiments. However, in general LDA'+DMFT results give better quantitative agreement with experimental data for band gap sizes and oxygen states positions, as compared to the conventional LDA+DMFT.Comment: 13 pages, 11 figures, 1 table. In v2 there some additional clarifications are include

Improved stability regions for ground states of the extended Hubbard model

The ground state phase diagram of the extended Hubbard model containing nearest and next-to-nearest neighbor interactions is investigated in the thermodynamic limit using an exact method. It is found that taking into account local correlations and adding next-to-nearest neighbor interactions both have significant effects on the position of the phase boundaries. Improved stability domains for the $\eta$-pairing state and for the fully saturated ferromagnetic state at half filling have been constructed. The results show that these states are the ground states for model Hamiltonians with realistic values of the interaction parameters.Comment: 21 pages (10 figures are included) Revtex, revised version. To be published in Phys. Rev. B. E-mail: [email protected]

Observation of periodic variable stars towards the galactic spiral arms by EROS II

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.Comment: 15 pages, 11 figures, accepted in A&A (april 2002

Metal-insulator transition in a doubly orbitally degenerate model with correlated hopping

In the present paper we propose a doubly orbitally degenerate narrow-band model with correlated hopping. The peculiarity of the model is taking into account the matrix element of electron-electron interaction which describes intersite hoppings of electrons. In particular, this leads to the concentration dependence of the effective hopping integral. The cases of the strong and weak Hund's coupling are considered. By means of a generalized mean-field approximation the single-particle Green function and quasiparticle energy spectrum are calculated. Metal-insulator transition is studied in the model at different integer values of the electron concentration. With the help of the obtained energy spectrum we find energy gap width and criteria of metal-insulator transition.Comment: minor revisions, published in Phys. Rev.