Electronic Structure of Sodium Cobalt Oxide: Comparing Mono- and Bilayer-hydrate

To shed new light on the mechanism of superconductivity in sodium cobalt oxide bilayer-hydrate (BLH), we perform a density functional calculation with full structure optimization for BLH and its related nonsuperconducting phase, monolayer hydrate (MLH). We find that these hydrates have similar band structures, but a notable difference can be seen in the $a_{1g}$ band around the Fermi level. While its dispersion in the $z$ direction is negligibly small for BLH, it is of the order of 0.1 eV for MLH. This result implies that the three dimensional feature of the $a_{1g}$ band may be the origin for the absence of superconductivity in MLH.Comment: 5 pages, 7 figures, to be published in Phys. Rev.

Competition between singlet and triplet pairings in Na_xCoO_2 yH_2O

We discuss the pairing symmetry of a cobaltate superconductor Na$_x$CoO$_2\cdot y$ H$_2$O by adopting an effective single band model that takes into account the $e_g'$ hole pockets, as discussed in our previous paper [to appear in Phys. Rev. Lett.] Here we consider the off-site repulsions in addition to the on-site repulsion considered in our previous study. We show that the spin-triplet f-wave pairing proposed in our previous study is robust to some extent even in the presence of off-site repulsions. However, f-wave pairing gives way to singlet pairings for sufficiently large values of off-site repulsions. Among the singlet pairings, i-wave and extended s-wave pairings are good candidates which do not break time reversal symmetry below $T_c$ in agreement with the experiments.Comment: 12 page

Stability of Ferromagnetism in Hubbard models with degenerate single-particle ground states

A Hubbard model with a N_d-fold degenerate single-particle ground state has ferromagnetic ground states if the number of electrons is less or equal to N_d. It is shown rigorously that the local stability of ferromagnetism in such a model implies global stability: The model has only ferromagnetic ground states, if there are no single spin-flip ground states. If the number of electrons is equal to N_d, it is well known that the ferromagnetic ground state is unique if and only if the single-particle density matrix is irreducible. We present a simplified proof for this result.Comment: accepted for publication in J. Phys.

Density-matrix renormalization group study of pairing when electron-electron and electron-phonon interactions coexist: effect of the electronic band structure

Density-matrix renormalization group is used to study the pairing when both of electron-electron and electron-phonon interactions are strong in the Holstein-Hubbard model at half-filling in a region intermediate between the adiabatic (Migdal's) and antiadiabatic limits. We have found: (i) the pairing correlation obtained for a one-dimensional system is nearly degenerate with the CDW correlation in a region where the phonon-induced attraction is comparable with the electron-electron repulsion, but (ii) pairing becomes dominant when we destroy the electron-hole symmetry in a trestle lattice. This provides an instance in which pairing can arise, in a lattice-structure dependent manner, from coexisting electron-electron and electron-phonon interactions.Comment: 4 pages, 3 figures; to appear in Phys. Rev. Let

Flat-Band Ferromagnetism in Organic Polymers Designed by a Computer Simulation

By coupling a first-principles, spin-density functional calculation with an exact diagonalization study of the Hubbard model, we have searched over various functional groups for the best case for the flat-band ferromagnetism proposed by R. Arita et al. [Phys. Rev. Lett. {\bf 88}, 127202 (2002)] in organic polymers of five-membered rings. The original proposal (poly-aminotriazole) has turned out to be the best case among the materials examined, where the reason why this is so is identified here. We have also found that the ferromagnetism, originally proposed for the half-filled flat band, is stable even when the band filling is varied away from the half-filling. All these make the ferromagnetism proposed here more experimentally inviting.Comment: 11 pages, 13figure

Impact of population density on immunization programmes

The eradication of smallpox was achieved by surveillance and containment vaccination after the failure of mass immunization campaigns. The reasons for this failure are considered in this paper. Comparison of population densities in the Indian subcontinent and Africa show that in highly populated areas even an 80% vaccine coverage will still leave a density of susceptibles high enough to maintain the disease, a finding with important implications for other vaccine campaign

An optimization model for metabolic pathways

This article is available open access through the publisher’s website through the link below. Copyright @ The Author 2009.Motivation: Different mathematical methods have emerged in the post-genomic era to determine metabolic pathways. These methods can be divided into stoichiometric methods and path finding methods. In this paper we detail a novel optimization model, based upon integer linear programming, to determine metabolic pathways. Our model links reaction stoichiometry with path finding in a single approach. We test the ability of our model to determine 40 annotated Escherichia coli metabolic pathways. We show that our model is able to determine 36 of these 40 pathways in a computationally effective manner. Contact: [email protected] Supplementary information: Supplementary data are available at Bioinformatics online (http://bioinformatics.oxfordjournals.org/cgi/content/full/btp441/DC1)