Metal-insulator transitions: Influence of lattice structure, Jahn-Teller effect, and Hund's rule coupling

We study the influence of the lattice structure, the Jahn-Teller effect and the Hund's rule coupling on a metal-insulator transition in AnC60 (A= K, Rb). The difference in lattice structure favors A3C60 (fcc) being a metal and A4C60 (bct) being an insulator, and the coupling to Hg Jahn-Teller phonons favors A4C60 being nonmagnetic. The coupling to Hg (Ag) phonons decreases (increases) the value Uc of the Coulomb integral at which the metal-insulator transition occurs. There is an important partial cancellation between the Jahn-Teller effect and the Hund's rule coupling.Comment: 4 pages, RevTeX, 3 eps figure, additional material available at http://www.mpi-stuttgart.mpg.de/docs/ANDERSEN/fullerene

Optimized Effective Potential Model for the Double Perovskites Sr2-xYxVMoO6 and Sr2-xYxVTcO6

In attempt to explore half-metallic properties of the double perovskites Sr2-xYxVMoO6 and Sr2-xYxVTcO6, we construct an effective low-energy model, which describes the behavior of the t2g-states of these compounds. All parameters of such model are derived rigorously on the basis of first-principles electronic structure calculations. In order to solve this model we employ the optimized effective potential method and treat the correlation interactions in the random phase approximation. Although correlation interactions considerably reduce the intraatomic exchange splitting in comparison with the Hartree-Fock method, this splitting still substantially exceeds the typical values obtained in the local-spin-density approximation (LSDA), which alters many predictions based on the LSDA. Our main results are summarized as follows: (i) all ferromagnetic states are expected to be half-metallic. However, their energies are generally higher than those of the ferrimagnetic ordering between V- and Mo/Tc-sites (except Sr2VMoO6); (ii) all ferrimagnetic states are metallic (except fully insulating Y2VTcO6) and no half-metallic antiferromagnetism has been found; (iii) moreover, many of the ferrimagnetic structures appear to be unstable with respect to the spin-spiral alignment. Thus, the true magnetic ground state of the most of these systems is expected to be more complex. In addition, we discuss several methodological issues related to the nonuniqueness of the effective potential for the magnetic half-metallic and insulating states.Comment: 15 pages, 9 figure

Local Spectral Weight of a Luttinger Liquid: Effects from Edges and Impurities

We calculate the finite-temperature local spectral weight (LSW) of a Luttinger liquid with an "open" (hard wall) boundary. Close to the boundary the LSW exhibits characteristic oscillations indicative of spin-charge separation. The line shape of the LSW is also found to have a Fano-like asymmetry, a feature originating from the interplay between electron-electron interaction and scattering off the boundary. Our results can be used to predict how edges and impurities influence scanning tunneling microscopy (STM) of one-dimensional electron systems at low temperatures and voltage bias. Applications to STM on single-walled carbon nanotubes are discussed.Comment: 15 pages, 10 figues, The latest version in pdf format is available at http://www.physik.uni-kl.de/eggert/papers/LSW-LL.pd

Etiologic predictive value of a rapid immunoassay for detection of group A streptococcus antigen from throat swabs in patients presenting with a sore throat

Context: A sore throat is a common symptom mainly caused by virus but also by a variety of bacteria such as group A betahaemolytic streptococci (GAS) often resulting in unnecessary antibiotic prescribing. Combinations of symptoms and scores are not specific enough to accurately sort out aetiology. Rapid diagnostic antigen tests (RADT) have demonstrated high sensitivity and specificity in detecting presence of GAS. Objective: Establish the probability that finding of GAS in a RADT shows a true link between symptoms and GAS while considering carriers of GAS ill from a virus. Design: Cross-sectional study comparing two groups. Setting: Emergency department (ED) also managing primary health care cases in a remote rural town with 22,000 residents. Patients/Participants: 101 consecutive children aged 3-15 years attending for a sore throat as the main complaint and 147 consecutive children of the same age attending the same ED for other reasons than an infection. Main And Secondary Outcome Measures: Positive and negative Etiologic Predictive Value (EPV). Results: Positive EPV was 98% (88-100%). Negative EPV was 98% (97-99%). The positive EPV depends on setting and findings in this study and may not be transferable to other settings. It was mathematically shown that negative EPV found in this study is valid in all other reasonable settings and hence can be transferred to any other setting. Conclusions: The evaluated RADT (Alere Test Pack+Plus With OBC Strep A) is always useful to rule out GAS infection in patients with an uncomplicated sore throat. It is often, depending on setting, useful to rule in a GAS infection in these patients

Etiologic predictive value of a rapid immunoassay for detection of group A streptococcus antigen from throat swabs in patients presenting with a sore throat

Context: A sore throat is a common symptom mainly caused by virus but also by a variety of bacteria such as group A betahaemolytic streptococci (GAS) often resulting in unnecessary antibiotic prescribing. Combinations of symptoms and scores are not specific enough to accurately sort out aetiology. Rapid diagnostic antigen tests (RADT) have demonstrated high sensitivity and specificity in detecting presence of GAS. Objective: Establish the probability that finding of GAS in a RADT shows a true link between symptoms and GAS while considering carriers of GAS ill from a virus. Design: Cross-sectional study comparing two groups. Setting: Emergency department (ED) also managing primary health care cases in a remote rural town with 22,000 residents. Patients/Participants: 101 consecutive children aged 3-15 years attending for a sore throat as the main complaint and 147 consecutive children of the same age attending the same ED for other reasons than an infection. Main And Secondary Outcome Measures: Positive and negative Etiologic Predictive Value (EPV). Results: Positive EPV was 98% (88-100%). Negative EPV was 98% (97-99%). The positive EPV depends on setting and findings in this study and may not be transferable to other settings. It was mathematically shown that negative EPV found in this study is valid in all other reasonable settings and hence can be transferred to any other setting. Conclusions: The evaluated RADT (Alere Test Pack+Plus With OBC Strep A) is always useful to rule out GAS infection in patients with an uncomplicated sore throat. It is often, depending on setting, useful to rule in a GAS infection in these patients

Arbitrary Choice of Basic Variables in Density Functional Theory. II. Illustrative Applications

Our recent theory (Ref. 1) enables us to choose arbitrary quantities as the basic variables of the density functional theory. In this paper we apply it to several cases. In the case where the occupation matrix of localized orbitals is chosen as a basic variable, we can obtain the single-particle equation which is equivalent to that of the LDA+U method. The theory also leads to the Hartree-Fock-Kohn-Sham equation by letting the exchange energy be a basic variable. Furthermore, if the quantity associated with the density of states near the Fermi level is chosen as a basic variable, the resulting single-particle equation includes the additional potential which could mainly modify the energy-band structures near the Fermi level.Comment: 27 page

Exact zero-point energy shift in the e⊗(n E)e\otimes (n~E), t⊗(n H)t\otimes (n~H) many modes dynamic Jahn-Teller systems at strong coupling

We find the exact semiclassical (strong coupling) zero-point energy shifts applicable to the $e\otimes (n E)$ and $t\otimes (n H)$ dynamic Jahn-Teller problems, for an arbitrary number $n$ of discrete vibrational modes simultaneously coupled to one single electronic level. We also obtain an analytical formula for the frequency of the resulting normal modes, which has an attractive and apparently general Slater-Koster form. The limits of validity of this approach are assessed by comparison with O'Brien's previous effective-mode approach, and with accurate numerical diagonalizations. Numerical values obtained for $t\otimes (n H)$ with $n =8$ and coupling constants appropriate to C$_{60}^-$ are used for this purpose, and are discussed in the context of fullerene.Comment: 20 pages, 4 ps figure

The influence of the rare earth ions radii on the Low Spin to Intermediate Spin state transition in lanthanide cobaltite perovskites: LaCoO3 vs. HoCoO3

We present first principles LDA+U calculations of electronic structure and magnetic state for LaCoO3 and HoCoO3. Low Spin to Intermediate Spin state transition was found in our calculations using experimental crystallographic data for both materials with a much higher transition temperature for HoCoO3, which agrees well with the experimental estimations. Low Spin state t6e0 (non-magnetic) to Intermediate Spin state t5e1 (magnetic) transition of Co(3+) ions happens due to the competition between crystal field t_2g-e_g splitting and effective exchange interaction between 3$d$ spin-orbitals. We show that the difference in crystal structure parameters for HoCoO3 and LaCoO3 due to the smaller ionic radius of Ho ion comparing with La ion results in stronger crystal field splitting for HoCoO3 (0.09 eV ~ 1000 K larger than for LaCoO3) and hence tip the balance between the Low Spin and Intermediate Spin states to the non-magnetic solution in HoCoO3.Comment: 13 pages, 6 figure

Boundary effects on one-particle spectra of Luttinger liquids

We calculate one-particle spectra for a variety of models of Luttinger liquids with open boundary conditions. For the repulsive Hubbard model the spectral weight close to the boundary is enhanced in a large energy range around the chemical potential. A power law suppression, previously predicted by bosonization, only occurs after a crossover at energies very close to the chemical potential. Our comparison with exact spectra shows that the effects of boundaries can partly be understood within the Hartree-Fock approximation.Comment: 4 pages including 4 figures, revised version, to be published in Phys. Rev. B, January 200

Structure of the silicon vacancy in 6H-SiC after annealing identified as the carbon vacancy–carbon antisite pair

We investigated radiation-induced defects in neutron-irradiated and subsequently annealed 6H-silicon carbide (SiC) with electron paramagnetic resonance (EPR), the magnetic circular dichroism of the absorption (MCDA), and MCDA-detected EPR (MCDA-EPR). In samples annealed beyond the annealing temperature of the isolated silicon vacancy we observed photoinduced EPR spectra of spin S=1 centers that occur in orientations expected for nearest neighbor pair defects. EPR spectra of the defect on the three inequivalent lattice sites were resolved and attributed to optical transitions between photon energies of 999 and 1075 meV by MCDA-EPR. The resolved hyperfine structure indicates the presence of one single carbon nucleus and several silicon ligand nuclei. These experimental findings are interpreted with help of total energy and spin density data obtained from the standard local-spin density approximation of the density-functional theory, using relaxed defect geometries obtained from the self-consistent charge density-functional theory based tight binding scheme. We have checked several defect models of which only the photoexcited spin triplet state of the carbon antisite–carbon vacancy pair (CSi-VC) in the doubly positive charge state can explain all experimental findings. We propose that the (CSi-VC) defect is formed from the isolated silicon vacancy as an annealing product by the movement of a carbon neighbor into the vacancy