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

Possible Effects of the Existence of the 4th Generation Neutrino

The 4th generation of fermions predicted by the phenomenology of heterotic string models can possess new strictly conserved charge, which leads, in particular, to the hypothesis of the existence of the 4th generation massive stable neutrino. The compatibility of this hypothesis with the results of underground experiment DAMA searching for weakly interactive particles of dark matter and with the EGRET measurements of galactic gamma--background at energies above 1 GeV fixes the possible mass of the 4th neutrino at the value about 50 GeV. The possibility to test the hypothesis in accelerator experiments is considered. Positron signal from the annihilation of relic massive neutrinos in the galactic halo is calculated and is shown to be accessible for planned cosmic ray experiments.Comment: 10 pages, 4 PostScript figure, Latex2

Size-dependent bandgap and particle size distribution of colloidal semiconductor nanocrystals

A new analytical expression for the size-dependent bandgap of colloidal semiconductor nanocrystals is proposed within the framework of the finite-depth square-well effective mass approximation in order to provide a quantitative description of the quantum confinement effect. This allows one to convert optical spectroscopic data (photoluminescence spectrum and absorbance edge) into accurate estimates for the particle size distributions of colloidal systems even if the traditional effective mass model is expected to fail, which occurs typically for very small particles belonging to the so-called strong confinement limit. By applying the reported theoretical methodologies to CdTe nanocrystals synthesized through wet chemical routes, size distributions are inferred and compared directly to those obtained from atomic force microscopy and transmission electron microscopy. This analysis can be used as a complementary tool for the characterization of nanocrystal samples of many other systems such as the II-VI and III-V semiconductor materials.Comment: 9 pages, 5 figure

Tensor polarizability of the vector mesons from SU(3)SU(3) lattice gauge theory

The magnetic dipole polarizabilities of the vector $\rho^0$ and $\rho^{\pm}$ mesons in $SU(3)$ pure gauge theory are calculated in the article. Based on this the authors explore the contribution of the dipole magnetic polarizabilities to the tensor polarization of the vector mesons in external abelian magnetic field. The tensor polarization leads to the dilepton asymmetry observed in non-central heavy ion collisions and can be also estimated in lattice gauge theory.Comment: 18 pages, 7 figures, 6 table

Antiprotons Annihilation in the Galaxy As A Source of Diffuse Gamma Background

The existence of antimatter domains in baryon asymmetrical Universe can appear as the cosmological consequence of particle theory in inflationary models with non-homogeneous baryosynthesis. Such a domain can survive in the early Universe and form globular cluster of antimatter stars in our Galaxy. The model of antimatter pollution of Galaxy and annihilation with matter gas is developed. The proton-antiproton annihilation gamma flux is shown to reproduce the observed galactic gamma background measured by EGRET. From comparison with observational data the estimation on the maximally allowed amount of antimatter stars, possibly present in our Galaxy, is found.Comment: LaTeX2e, 18 pages, 3 PostScript figures. Submitted to Yad.Fi

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

Baikal-GVD: status and prospects

Baikal-GVD is a next generation, kilometer-scale neutrino telescope under construction in Lake Baikal. It is designed to detect astrophysical neutrino fluxes at energies from a few TeV up to 100 PeV. GVD is formed by multi-megaton subarrays (clusters). The array construction started in 2015 by deployment of a reduced-size demonstration cluster named "Dubna". The first cluster in its baseline configuration was deployed in 2016, the second in 2017 and the third in 2018. The full scale GVD will be an array of ~10000 light sensors with an instrumented volume of about 2 cubic km. The first phase (GVD-1) is planned to be completed by 2020-2021. It will comprise 8 clusters with 2304 light sensors in total. We describe the design of Baikal-GVD and present selected results obtained in 2015-2017.Comment: 9 pages, 8 figures. Conference proceedings for QUARKS201