Multi Shell Model for Majumdar-Papapetrau Spacetimes

Exact solutions to static and non-static Einstein-Maxwell equations in the presence of extremely charged dust embedded on thin shells are constructed. Singularities of multi-black hole Majumdar-Papapetrou and Kastor-Trashen solutions are removed by placing the matter on thin shells. Double spherical thin shell solution is given as an illustration and the matter densitiies on the shells are derived.Comment: To appear in Physical Review

First principles study of electronic and structural properties of CuO

We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard corrective functional, we uncover an orbitally ordered insulating ground state for the cubic phase of this material, which was expected but never found before. This insulating state results from a fine balance between the tendency of Cu to complete its d-shell and Hund's rule magnetism. Starting from the ground state for the cubic phase, we also study tetragonal distortions of the unit cell (recently reported in experiments), the consequent electronic reorganizations and identify the equilibrium structure. Our calculations reveal an unexpected richness of possible magnetic and orbital orders, relatively close in energy to the ground state, whose stability depends on the sign and entity of distortion.Comment: 9 pages, 9 figure

Scalar-Scalar, Scalar-Tensor, and Tensor-Tensor Correlators from Anisotropic Inflation

We compute the phenomenological signatures of a model (Watanabe et al' 09) of anisotropic inflation driven by a scalar and a vector field. The action for the vector is U(1) invariant, and the model is free of ghost instabilities. A suitable coupling of the scalar to the kinetic term of the vector allows for a slow roll evolution of the vector vev, and hence for a prolonged anisotropic expansion; this provides a counter example to the cosmic no hair conjecture. We compute the nonvanishing two point correlation functions between physical modes of the system, and express them in terms of power spectra with angular dependence. The anisotropy parameter g_* for the scalar-scalar spectrum (defined as in the Ackerman et al '07 parametrization) turns out to be negative in the simplest realization of the model, which, therefore, cannot account for the angular dependence emerged in some analyses of the WMAP data. A g_* of order -0.1 is achieved when the energy of the vector is about 6-7 orders of magnitude smaller than that of the scalar during inflation. For such values of the parameters, the scalar-tensor correlation (which is in principle a distinctive signature of anisotropic spaces) is smaller than the tensor-tensor correlation

Searching for high magnetization density in bulk Fe: the new metastable Fe6_6 phase

We report the discovery of a new allotrope of iron by first principles calculations. This phase has $Pmn2_1$ symmetry, a six-atom unit cell (hence the name Fe$_6$), and the highest magnetization density (M$_s$) among all known crystalline phases of iron. Obtained from the structural optimizations of the Fe$_3$C-cementite crystal upon carbon removal, $Pmn2_1$ Fe$_6$ is shown to result from the stabilization of a ferromagnetic FCC phase, further strained along the Bain path. Although metastable from 0 to 50 GPa, the new phase is more stable, at low pressures, than the other well-known HCP and FCC allotropes and smoothly transforms into the FCC phase under compression. If stabilized to room temperature, e.g., by interstitial impurities, Fe$_{6}$ could become the basis material for high M$_s$ rare-earth-free permanent magnets and high-impact applications such as, light-weight electric engine rotors or high-density recording media. The new phase could also be key to explain the enigmatic high M$_s$ of Fe$_{16}$N$_2$, which is currently attracting an intense research activity.Comment: 7 pages, 7 figure

Role of electronic localization in the phosphorescence of iridium sensitizing dyes

In this work we present a systematic study of three representative iridium dyes, namely, Ir(ppy)3, FIrpic and PQIr, which are commonly used as sensitizers in organic optoelectronic devices. We show that electronic correlations play a crucial role in determining the excited-state energies in these systems, due to localization of electrons on Ir d orbitals. Electronic localization is captured by employing hybrid functionals within time-dependent density-functional theory (TDDFT) and with Hubbard-model corrections within the delta-SCF approach. The performance of both methods are studied comparatively and shown to be in good agreement with experiment. The Hubbard-corrected functionals provide further insight into the localization of electrons and on the charge-transfer character of excited-states. The gained insight allows us to comment on envisioned functionalization strategies to improve the performance of these systems. Complementary discussions on the delta-SCF method are also presented in order to fill some of the gaps in the literature.Comment: 15 pages, 14 figure

Tuning bad metal and non-Fermi liquid behavior in a Mott material: rare earth nickelate thin films

Resistances that exceed the Mott-Ioffe-Regel limit, known as bad metal behavior, and non-Fermi liquid behavior are ubiquitous features of the normal state of many strongly correlated materials. Here we establish the conditions that lead to bad metal and non-Fermi liquid phases in NdNiO3, which exhibits a prototype, bandwidth-controlled metal-insulator transition. We show that resistance saturation is determined by the magnitude of the Ni eg orbital splitting, which can be tuned by strain in epitaxial films, causing the appearance of bad metal behavior under certain conditions. The results shed light on the nature of a crossover to non-Fermi liquid metal phase and provide a predictive criterion for strong localization. They elucidate a seemingly complex phase behavior as a function of film strain and confinement and provide guidelines for orbital engineering and novel devices.Comment: Manuscript text, 5 figures and supplemen