Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase Approximation

In this work, we address the question of calculating the local effective Coulomb interaction matrix in materials with strong electronic Coulomb interactions from first principles. To this purpose, we implement the constrained random phase approximation (cRPA) into a density functional code within the linearized augmented plane wave (LAPW) framework. We apply our approach to the 3d and 4d early transition metal oxides SrMO3 (M=V, Cr, Mn) and (M=Nb, Mo, Tc) in their paramagnetic phases. For these systems, we explicitly assess the differences between two physically motivated low-energy Hamiltonians: The first is the three-orbital model comprising the t2g states only, that is often used for early transition metal oxides. The second choice is a model where both, metal d- and oxygen p-states are retained in the construction of Wannier functions, but the Hubbard interactions are applied to the d-states only ("d-dp Hamiltonian"). Interestingly, since -- for a given compound -- both U and J depend on the choice of the model, so do their trends within a family of these compounds. In the 3d perovskite series SrMO3 the effective Coulomb interactions in the t2g Hamiltonian decrease along the series, due to the more efficient screening. The inverse -- generally expected -- trend, increasing interactions with increasing atomic number, is however recovered within the more localized "d-dp Hamiltonian". Similar conclusions are established in the layered 4d perovskites series Sr2MO4 (M=Mo, Tc, Ru, Rh). Compared to their isoelectronic and isostructural 3d analogues, the 4d 113 perovskite oxides SrMO3 (M=Nb, Mo, Tc) exhibit weaker screening effects. Interestingly, this leads to an effectively larger U on 4d shells than on 3d when a t2g model is constructed.Comment: 21 pages, 7 figure

Non-leptonic two-body decays of the Bc meson in light-front quark model and QCD factorization approach

We study exclusive non-leptonic two-body $B_c\to(D_{(s)},\eta_c,B_{(s)})+F$ decays with $F$(pseudoscalar or vector meson) being factored out in QCD factorization approach. The non-leptonic decay amplitudes are related to the product of meson decay constants and the form factors for semileptonic $B_c$ decays. As inputs in obtaining the branching ratios for a large set of non-leptonic $B_c$ decays, we use the weak form factors for the semileptonic $B_c\to(D_{(s)},\eta_c,B_{(s)})$ decays in the whole kinematical region and the unmeasured meson decay constants obtained from our previous light-front quark model. We compare our results of the branching ratios with those of other theoretical studies.Comment: 11 pages, 3 figures, minor corrections, version to appear in PR

Pressure-Driven Metal-Insulator Transition in Hematite from Dynamical Mean-Field Theory

The Local Density Approximation combined with Dynamical Mean-Field Theory (LDA+DMFT method) is applied to the study of the paramagnetic and magnetically ordered phases of hematite Fe$_2$O$_3$ as a function of volume. As the volume is decreased, a simultaneous 1st order insulator-metal and high-spin to low-spin transition occurs close to the experimental value of the critical volume. The high-spin insulating phase is destroyed by a progressive reduction of the charge gap with increasing pressure, upon closing of which the high spin phase becomes unstable. We conclude that the transition in Fe$_2$O$_3$ at $\approx$50 GPa can be described as an electronically driven volume collapse.Comment: 5 pages, 4 figure

Effect of Hund's exchange on the spectral function of a triply orbital degenerate correlated metal

We present an approach based on the dynamical mean field theory which is able to give the excitation spectrum of a triply degenerate Hubbard model with a Hund's exchange invariant under spin rotation. The lattice problem can be mapped onto a local Anderson model containing 64 local eigenstates. This local problem is solved by a generalized non-crossing approximation. The influence of Hund's coupling J is examined in detail for metallic states close to the metal insulator transition. The band-filling is shown to play a crucial role concerning the effect of J on the low energy dynamics.Comment: Phys. Rev. B (In Press

Coherent and Squeezed Vacuum Light Interferometry: Parity detection hits the Heisenberg limit

The interference between coherent and squeezed vacuum light can produce path entangled states with very high fidelities. We show that the phase sensitivity of the above interferometric scheme with parity detection saturates the quantum Cramer-Rao bound, which reaches the Heisenberg-limit when the coherent and squeezed vacuum light are mixed in roughly equal proportions. For the same interferometric scheme, we draw a detailed comparison between parity detection and a symmetric-logarithmic-derivative-based detection scheme suggested by Ono and Hofmann.Comment: Change in the format from aps to iop since we decided to submit it to NJP; Minor changes in tex