Thermodynamics of the {\alpha}-{\gamma} transition in Cerium from first principles

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.Comment: 6 pages, 5 figure

Mechanism for the {\alpha} -> {\epsilon} phase transition in iron

The mechanism of the {\alpha}-{\epsilon} transition in iron is reconsidered. A path in the Burgers description of the bcc/hcp transition different from those previously considered is proposed. It relies on the assumption that shear and shuffle are decoupled and requires some peculiar magnetic order, different from that of {\alpha} and {\epsilon} phases as found in Density-Functional Theory. Finally, we put forward an original mechanism for this transition, based on successive shuffle motion of layers, which is akin to a nucleation-propagation process rather than to some uniform motion.Comment: 6 pages, 5 figure

Observation of Microlensing towards the Galactic Spiral Arms. EROS II 2 year survey

We present the analysis of the light curves of 8.5 million stars observed during two seasons by EROS (Experience de Recherche d'Objets Sombres), in the galactic plane away from the bulge. Three stars have been found that exhibit luminosity variations compatible with gravitational microlensing effects due to unseen objects. The corresponding optical depth, averaged over four directions, is 0.38 (+0.53, -0.15) 10^{-6}. All three candidates have long Einstein radius crossing times ($\sim$ 70 to 100 days). For one of them, the lack of evidence for a parallax or a source size effect enabled us to constrain the lens-source % geometric configuration. Another candidate displays a modulation of the magnification, which is compatible with the lensing of a binary source. The interpretation of the optical depths inferred from these observations is hindered by the imperfect knowledge of the distance to the target stars. Our measurements are compatible with expectations from simple galactic models under reasonable assumptions on the target distances.Comment: 11 pages, 13 figures, accepted by A&A in Aug 9

Structural properties and quasiparticule energies of cubic SrO, MgO and SrTiO3

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.Comment: 3 figures, accepted in J. Phys.: Condens. Matte

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

Magnetic ordering of itinerant systems in modified mean field theory: antiferromagnetism

We analyze the itinerant model for antiferromagnetism, which was developed previously by Plischke, Mattis, Brouers and Mizia. In this model we include both; single-site and two-site electron correlations. Including additionally band degeneration into the model allows for considering intra-atomic exchange interactions in the Hamiltonian. The modified Hartree-Fock approximation for the two-site interactions is used. This approximation gives the spin band narrowing, which is the same for both spin directions and affects possibility of antiferromagnetic ordering. We use the Green function technique and CPA decoupling. This allows for the change in shape of the spin bands, described by the correlation factors, which decreases kinetic energy of the system. The effective Hartree field and the gain in kinetic energy due to the on-site and inter-site correlation factors drive the antiferromagnetism.Comment: 8 pages, 1 figur

Antiferromagnetic ordering of itinerant systems in modified mean-field theory

This is an analysis of the itinerant model for antiferromagnetism, in which is included both on-site and inter-site electron correlations. We also consider the band degeneration, which brings into the Hamiltonian the on-site exchange interactions. The Green function technique is used and the coherent potential approximation (CPA) decoupling for the on-site Coulomb repulsion. This decoupling combined with the modified Hartree-Fock approximation for the inter-site interactions generates the change in shape of the spin bands with growing interaction constants, which is described by the correlation factors and which decreases the kinetic energy of the system. The effective Hartree field and the gain in kinetic energy due to the on-site and inter-site correlation factors drive the antiferromagnetism. The on-site and inter-site interactions act together towards the antiferromagnetism. Their cooperation decreases the interaction constants required for the antiferromagnetic ordering. This new approach allows for the antiferromagnetic instability in the purely itinerant model at the half-filling in the split band limit. This situation describes the high temperature superconducting cuprates.Comment: 26 pages, 9 figure

Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals

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.Comment: 15 pages, 17 figure

Magnetic ordering of itinerant systems; the role of kinetic exchange interaction

The possibility of ferromagnetic ordering is revisited in the band model. The coherent potential approximation decoupling has been used for the strong on-site Coulomb interaction. The driving forces towards the ferromagnetism are the on-site and inter-site molecular fields coming from different Coulomb interactions. Another driving force is the lowering of the kinetic energy with growing magnetic moment coming from the dependence of the hopping integrals on occupation of the neighboring sites involved in hopping. This effect is described by the hopping interaction, $\Delta t$, and by what we call the exchange-hopping interaction, $t_{ex}$. The exchange-hopping interaction, which is the difference in hopping integrals for different occupation of neighboring lattice sites, acts in analogous way to the Hund's magnetic exchange interaction. The results are calculated for semi-elliptic density of states (DOS) and for the distorted semi-elliptic DOS with the maximum around the Fermi energy. They show a natural tendency towards the magnetic ordering at the end of the 3d row for the DOS with maximum density around the Fermi energy, when the hopping integrals grow with the occupation of the neighboring lattice sites.Comment: 12 pages, 13 figure

Some Low-Temperature Properties of a Generalized Hubbard Model with Correlated Hopping

In the present paper we study some correlation effects in a generalized Hubbard model with correlated hopping within low-temperature region using a generalized mean-field approximation. It is shown that in a series of cases the model leads to consequences deviating essentially from those of the Hubbard model. We consider the possibility of applying the result to interpret the peculiarities of physical properties of systems with narrow energy bands.Comment: 2 pages, LaTex2e using Elsevier style, presented at LT22 Conference, Helsinki, August 199