Electronic Correlations in Oligo-acene and -thiophene Organic Molecular Crystals

From first principles calculations we determine the Coulomb interaction between two holes on oligo-acene and -thiophene molecules in a crystal, as a function of the oligomer length. The relaxation of the molecular geometry in the presence of holes is found to be small. In contrast, the electronic polarization of the molecules that surround the charged oligomer, reduces the bare Coulomb repulsion between the holes by approximately a factor of two. In all cases the effective hole-hole repulsion is much larger than the calculated valence bandwidth, which implies that at high doping levels the properties of these organic semiconductors are determined by electron-electron correlations.Comment: 5 pages, 3 figure

Inter-site Coulomb interaction and Heisenberg exchange

Based on exact diagonalization results for small clusters we discuss the effect of inter-site Coulomb repulsion in Mott-Hubbard or charge transfer insulators. Whereas the exchange constant J for direct exchange is substantially enhanced by inter-site Coulomb interaction, that for superexchange is suppressed. The enhancement of J in the single-band models holds up to the critical value for the charge density wave (CDW) instability, thus opening the way for large values of J. Single-band Hubbard models with sufficiently strong inter-site repulsion to be near a CDW instability thus may provide `physical' realizations of t-J like models with the `unphysical' parameter ratio J/t=1.Comment: Revtex file, 4 PRB pages, with 5 embedded ps-files. To appear in PRB, rapid communications. Hardcopies of figures or the entire manuscript may also be obtained by e-mail request to: [email protected]

Growth of Candida famata and Trichosporon cutaneum on uric acid as the sole source of carbon and energy, a hitherto unknown property of yeasts

Yeast strains capable of utilizing uric acid as the sole source of carbon and energy were isolated from soil by the enrichment culture method. The strains were identified as Candida famata (Harrison) Meyer et Yarrow and Trichosporon cutaneum (De Beurm., Gougerot et Vaucher) Ota. On the subcellular level growth of yeasts on uric acid was accompanied with the development of a number of large microbodies in the cells.

Reentrant metallic transition at a temperature above Tc at the breakdown of cooperative Jahn-Teller orbital order in perovskite manganites

We report an interesting reentrant metallic resistivity pattern beyond a characteristic temperature T* which is higher than other such characteristic transition temperatures like T(c)(Curie point), T(N) (Neel point), T(CO) (charge order onset point) or T(OO) (orbital order onset point) in a range of rare-erath perovskite manganites (RE(1-x)A(x)MnO(3); RE = La, Nd, Y; A = Sr, Ca; x = 0.0-0.5). Such a behavior is normally observed in doped manganites with doping level (x) higher than the critical doping level x(c) (= 0.17-0.22) required for the metallic ground state to emerge and hence in a system where cooperative Jahn-Teller orbital order has already undergone a breakdown. However, the observation made in the La(1-x)Ca(x)MnO(3) (x = 0.0-0.5) series turns out to be an exception to this general trend.Comment: 15 pages including 3 figures; pdf onl

Magnetic properties of nanoscale compass-Heisenberg planar clusters

We study a model of spins 1/2 on a square lattice, generalizing the quantum compass model via the addition of perturbing Heisenberg interactions between nearest neighbors, and investigate its phase diagram and magnetic excitations. This model has motivations both from the field of strongly correlated systems with orbital degeneracy and from that of solid-state based devices proposed for quantum computing. We find that the high degeneracy of ground states of the compass model is fragile and changes into twofold degenerate ground states for any finite amplitude of Heisenberg coupling. By computing the spin structure factors of finite clusters with Lanczos diagonalization, we evidence a rich variety of phases characterized by Z2 symmetry, that are either ferromagnetic, C-type antiferromagnetic, or of Neel type, and analyze the effects of quantum fluctuations on phase boundaries. In the ordered phases the anisotropy of compass interactions leads to a finite excitation gap to spin waves. We show that for small nanoscale clusters with large anisotropy gap the lowest excitations are column-flip excitations that emerge due to Heisenberg perturbations from the manifold of degenerate ground states of the compass model. We derive an effective one-dimensional XYZ model which faithfully reproduces the exact structure of these excited states and elucidates their microscopic origin. The low energy column-flip or compass-type excitations are robust against decoherence processes and are therefore well designed for storing information in quantum computing. We also point out that the dipolar interactions between nitrogen-vacancy centers forming a rectangular lattice in a diamond matrix may permit a solid-state realization of the anisotropic compass-Heisenberg model.Comment: 24 pages, 18 figure

Ab initio computation of d-d excitation energies in low-dimensional Ti and V oxychlorides

Using a quantum chemical cluster-in-solid computational scheme, we calculate the local d-d excitation energies for two strongly correlated Mott insulators, the oxychlorides TiOCl and VOCl. TiOCl harbors quasi-one-dimensional spin chains made out of S = 1/2 Ti3+ ions while the electronic structure of VOCl displays a more two-dimensional character. We find in both cases that the lowest-energy d-d excitations are within the t2g subshell, starting at 0.34 eV and indicating that orbital degeneracies are significantly lifted. In the vanadium oxychloride, spin triplet to singlet excitations are calculated to be 1 eV higher in energy. For TiOCl, the computed d-level electronic structure and the symmetries of the wavefunctions are in very good agreement with resonant inelastic x-ray scattering results and optical absorption data. For VOCl, future resonant inelastic x-ray scattering experiments will constitute a direct test of the symmetry and energy of about a dozen of different d-d excitations that we predict here

Passing the baton to pharmacists and nurses: New models of antibiotic stewardship for South Africa?

The optimisation of antibiotic use to maximise patient care and safety through antibiotic stewardship forms one of the cornerstones of the global response to antibiotic resistance. Stewardship efforts in low- and middle-income countries are challenged by lack of healthcare professionals trained in infection. Therefore, in resource-poor settings, the traditional model of infection specialist-led stewardship may be impractical, requiring new models to be developed. A recent South African study across 47 Netcare hospitals nationally highlighted the role of pharmacists in this regard, proving that non-specialised pharmacists can drive a prospective audit, feedback collaborative strategy and a range of improvement science principles to reduce antibiotic consumption by the same levels as that documented in high-resource, infection specialist-led stewardship programmes. This editorial discusses the hidden opportunities to engage non-infection specialists in programmes to combat antibiotic resistance, expanding the cadres of healthcare professionals to lead stewardship programmes