A method for computing chemical-equilibrium compositions of reacting-gas mixtures by reduction to a single iteration equation

Computing equilibrium chemical composition and thermodynamic properties of reacting gas mixtures by reduction to single iterative equatio

Spin fluctuations and superconductivity in a 3D tight-binding model for BaFe2As2

Despite the wealth of experimental data on the Fe-pnictide compounds of the KFe2As2-type, K = Ba, Ca, or Sr, the main theoretical work based on multiorbital tight-binding models has been restricted so far to the study of the related 1111 compounds. This can be ascribed to the more three dimensional electronic structure found by ab initio calculations for the 122 materials, making this system less amenable to model development. In addition, the more complicated Brillouin zone (BZ) of the body-centered tetragonal symmetry does not allow a straightforward unfolding of the electronic band structure into an effective 1Fe/unit cell BZ. Here we present an effective 5-orbital tight-binding fit of the full DFT band structure for BaFeAs including the kz dispersions. We compare the 5-orbital spin fluctuation model to one previously studied for LaOFeAs and calculate the RPA enhanced susceptibility. Using the fluctuation exchange approximation to determine the leading pairing instability, we then examine the differences between a strictly two dimensional model calculation over a single kz cut of the BZ and a completely three dimensional approach. We find pairing states quite similar to the 1111 materials, with generic quasi-isotropic pairing on the hole sheets and nodal states on the electron sheets at kz = 0 which however are gapped as the system is hole doped. On the other hand, a substantial kz dependence of the order parameter remains, with most of the pairing strength deriving from processes near kz = pi. These states exhibit a tendency for an enhanced anisotropy on the hole sheets and a reduced anisotropy on the electron sheets near the top of the BZ.Comment: 12 pages, 15 figure

A balancing act: Evidence for a strong subdominant d-wave pairing channel in Ba0.6K0.4Fe2As2{\rm Ba_{0.6}K_{0.4}Fe_2As_2}

We present an analysis of the Raman spectra of optimally doped ${\rm Ba_{0.6}K_{0.4}Fe_2As_2}$ based on LDA band structure calculations and the subsequent estimation of effective Raman vertices. Experimentally a narrow, emergent mode appears in the $B_{1g}$ ($d_{x^2-y^2}$) Raman spectra only below $T_c$, well into the superconducting state and at an energy below twice the energy gap on the electron Fermi surface sheets. The Raman spectra can be reproduced quantitatively with estimates for the magnitude and momentum space structure of the s$_{+-}$ pairing gap on different Fermi surface sheets, as well as the identification of the emergent sharp feature as a Bardasis-Schrieffer exciton, formed as a Cooper pair bound state in a subdominant $d_{x^2-y^2}$ channel. The binding energy of the exciton relative to the gap edge shows that the coupling strength in this subdominant $d_{x^2-y^2}$ channel is as strong as 60% of that in the dominant $s_{+-}$ channel. This result suggests that $d_{x^2-y^2}$ may be the dominant pairing symmetry in Fe-based sperconductors which lack central hole bands.Comment: 10 pages, 6 Figure

In-beam gamma-ray spectroscopy of 35Mg and 33Na

Excited states in the very neutron-rich nuclei 35Mg and 33Na were populated in the fragmentation of a 38Si projectile beam on a Be target at 83 MeV/u beam energy. We report on the first observation of gamma-ray transitions in 35Mg, the odd-N neighbor of 34Mg and 36Mg, which are known to be part of the "Island of Inversion" around N = 20. The results are discussed in the framework of large- scale shell-model calculations. For the A = 3Z nucleus 33Na, a new gamma-ray transition was observed that is suggested to complete the gamma-ray cascade 7/2+ --> 5/2+ --> 3/2+ gs connecting three neutron 2p-2h intruder states that are predicted to form a close-to-ideal K = 3/2 rotational band in the strong-coupling limit.Comment: Accepted for publication Phys. Rev. C. March 16, 2011: Replaced figures 3 and 5. We thank Alfredo Poves for pointing out a problem with the two figure

Structure of 8B from elastic and inelastic 7Be+p scattering

Motivation: Detailed experimental knowledge of the level structure of light weakly bound nuclei is necessary to guide the development of new theoretical approaches that combine nuclear structure with reaction dynamics. Purpose: The resonant structure of 8B is studied in this work. Method: Excitation functions for elastic and inelastic 7Be+p scattering were measured using a 7Be rare isotope beam. Excitation energies ranging between 1.6 and 3.4 MeV were investigated. An R-matrix analysis of the excitation functions was performed. Results: New low-lying resonances at 1.9, 2.5, and 3.3 MeV in 8B are reported with spin-parity assignment 0+, 2+, and 1+, respectively. Comparison to the Time Dependent Continuum Shell (TDCSM) model and ab initio no-core shell model/resonating-group method (NCSM/RGM) calculations is performed. This work is a more detailed analysis of the data first published as a Rapid Communication. [J.P. Mitchell, et al, Phys. Rev. C 82, 011601(R) (2010)] Conclusions: Identification of the 0+, 2+, 1+ states that were predicted by some models at relatively low energy but never observed experimentally is an important step toward understanding the structure of 8B. Their identification was aided by having both elastic and inelastic scattering data. Direct comparison of the cross sections and phase shifts predicted by the TDCSM and ab initio No Core Shell Model coupled with the resonating group method is of particular interest and provides a good test for these theoretical approaches.Comment: 15 pages, 19 figures, 3 tables, submitted to PR

Octupole strength in the neutron-rich calcium isotopes

Low-lying excited states of the neutron-rich calcium isotopes $^{48-52}$Ca have been studied via $\gamma$-ray spectroscopy following inverse-kinematics proton scattering on a liquid hydrogen target using the GRETINA $\gamma$-ray tracking array. The energies and strengths of the octupole states in these isotopes are remarkably constant, indicating that these states are dominated by proton excitations.Comment: 15 pages, 3 figure