Comparative investigation of the coupled-tetrahedra quantum spin systems Cu2Te2O5X2, X=Cl, Br and Cu4Te5O12Cl4

We present a comparative study of the coupled-tetrahedra quantum spin systems Cu2Te2O5X2, X=Cl, Br (Cu-2252(X)) and the newly synthesized Cu4Te5O12Cl4 (Cu-45124(Cl)) based on ab initio Density Functional Theory calculations. The magnetic behavior of Cu-45124(Cl) with a phase transition to an ordered state at a lower critical temperature T$_c$=13.6K than in Cu-2252(Cl) (T$_c$=18K) can be well understood in terms of the modified interaction paths. We identify the relevant structural changes between the two systems and discuss the hypothetical behavior of the not yet synthesized Cu-45124(Br) with an ab initio relaxed structure using Car-Parrinello Molecular Dynamics.Comment: 2 pages, 1 figure; submitted to Proceedings of M2S-HTSC VIII, Dresden 200

Consequences of critical interchain couplings and anisotropy on a Haldane chain

Effects of interchain couplings and anisotropy on a Haldane chain have been investigated by single crystal inelastic neutron scattering and density functional theory (DFT) calculations on the model compound SrNi$_2$V$_2$O$_8$. Significant effects on low energy excitation spectra are found where the Haldane gap ($\Delta_0 \approx 0.41J$; where $J$ is the intrachain exchange interaction) is replaced by three energy minima at different antiferromagnetic zone centers due to the complex interchain couplings. Further, the triplet states are split into two branches by single-ion anisotropy. Quantitative information on the intrachain and interchain interactions as well as on the single-ion anisotropy are obtained from the analyses of the neutron scattering spectra by the random phase approximation (RPA) method. The presence of multiple competing interchain interactions is found from the analysis of the experimental spectra and is also confirmed by the DFT calculations. The interchain interactions are two orders of magnitude weaker than the nearest-neighbour intrachain interaction $J$ = 8.7~meV. The DFT calculations reveal that the dominant intrachain nearest-neighbor interaction occurs via nontrivial extended superexchange pathways Ni--O--V--O--Ni involving the empty $d$ orbital of V ions. The present single crystal study also allows us to correctly position SrNi$_2$V$_2$O$_8$ in the theoretical $D$-$J_{\perp}$ phase diagram [T. Sakai and M. Takahashi, Phys. Rev. B 42, 4537 (1990)] showing where it lies within the spin-liquid phase.Comment: 12 pages, 12 figures, 3 tables PRB (accepted). in Phys. Rev. B (2015

The bar PANDA focussing-lightguide disc DIRC

bar PANDA will be a fixed target experiment internal to the HESR antiproton storage ring at the future FAIR complex. The ANDA detector requires excellent particle-identification capabilities in order to achieve its scientific potential. Cherenkov counters employing the DIRC principle were chosen as PID detectors for the Target Spectrometer. The proposed Focussing-Lightguide Disc DIRC will cover the forward part of the Target Spectrometer acceptance in the angular range between 5° and 22°. Its design includes a novel approach to mitigate dispersion effects in the solid radiator of a DIRC counter using optical elements. The dispersion correction will enable the Focussing-Lightguide Disc DIRC to provide pion-kaon identification for momenta well above 3.5 GeV/c

X-ray absorption spectroscopy on layered cobaltates Na_xCoO_2

Measurements of polarization and temperature dependent soft x-ray absorption have been performed on Na_xCoO_2 single crystals with x=0.4 and x=0.6. They show a deviation of the local trigonal symmetry of the CoO_6 octahedra, which is temperature independent in a temperature range between 25 K and 372 K. This deviation was found to be different for Co^{3+} and Co^{4+} sites. With the help of a cluster calculation we are able to interpret the Co L_{23}-edge absorption spectrum and find a doping dependent energy splitting between the t_{2g} and the e_g levels (10Dq) in Na_xCoO_2.Comment: 7 pages, 8 figure

Intrinsic peculiarities of real material realizations of a spin-1/2 kagome lattice

Spin-1/2 magnets with kagome geometry, being for years a generic object of theoretical investigations, have few real material realizations. Recently, a DFT-based microscopic model for two such materials, kapellasite Cu3Zn(OH)6Cl2 and haydeeite Cu3Mg(OH)6Cl2, was presented [O. Janson, J. Richter and H. Rosner, arXiv:0806.1592]. Here, we focus on the intrinsic properties of real spin-1/2 kagome materials having influence on the magnetic ground state and the low-temperature excitations. We find that the values of exchange integrals are strongly dependent on O--H distance inside the hydroxyl groups, present in most spin-1/2 kagome compounds up to date. Besides the original kagome model, considering only the nearest neighbour exchange, we emphasize the crucial role of the exchange along the diagonals of the kagome lattice.Comment: 4 pages, 4 figures. A paper for the proceedings of the HFM 2008 conferenc

Comment on studying the corrections to factorization in B -> D(*) X

We propose studying the mechanism of factorization in exclusive decays of the form B->D(*)X by examining the differential decay rate as a function of the invariant mass of the light hadronic state X. If factorization works primarily due to the large N_c limit then its accuracy is not expected to decrease as the X invariant mass increases. However, if factorization is mostly a consequence of perturbative QCD then the corrections should grow with the X invariant mass. Combining data for hadronic tau decays and semileptonic B decays allows tests of factorization to be made for a variety of final states. We discuss the examples of B->D^*\pi^+\pi^-\pi^-\pi^0 and B->D^*\omega\pi^-. The mode B->D^*\omega\pi^- will allow a precision study of the dependence of the corrections to factorization on the invariant mass of the light hadronic state.Comment: 7 pages, minor clarifications to tex

Reconstruction methods — P‾ANDA focussing-light guide disc DIRC

The Focussing-Lightguide Disc DIRC will provide crucial Particle Identification (PID) information for the P‾ANDA experiment at FAIR, GSI. This detector presents a challenging environment for reconstruction due to the complexity of the expected hit patterns and the operating conditions of the P‾ANDA experiment. A discussion of possible methods to reconstruct PID from this detector is given here. Reconstruction software is currently under development

Structure and magnetism of Cr2BP3O12: Towards the quantum-classical crossover in a spin-3/2 alternating chain

Magnetic properties of the spin-3/2 Heisenberg system Cr2BP3O12 are investigated by magnetic susceptibility chi(T) measurements, electron spin resonance, neutron diffraction, and density functional theory (DFT) calculations, as well as classical and quantum Monte Carlo (MC) simulations. The broad maximum of chi(T) at 85K and the antiferromagnetic Weiss temperature of 139 K indicate low-dimensional magnetic behavior. Below TN = 28 K, Cr2BP3O12 is antiferromagnetically ordered with the k = 0 propagation vector and an ordered moment of 2.5 muB/Cr. DFT calculations, including DFT+U and hybrid functionals, yield a microscopic model of spin chains with alternating nearest-neighbor couplings J1 and J1' . The chains are coupled by two inequivalent interchain exchanges of similar strength (~1-2 K), but different sign (antiferromagnetic and ferromagnetic). The resulting spin lattice is quasi-one-dimensional and not frustrated. Quantum MC simulations show excellent agreement with the experimental data for the parameters J1 ~= 50 K and J1'/J1 ~= 0.5. Therefore, Cr2BP3O12 is close to the gapless critical point (J1'/J1 = 0.41) of the spin-3/2 bond-alternating Heisenberg chain. The applicability limits of the classical approximation are addressed by quantum and classical MC simulations. Implications for a wide range of low-dimensional S = 3/2 materials are discussed.Comment: Published version: 13 pages, 7 figures, 5 tables + Supplementary informatio

Tight-binding parameters and exchange integrals of Ba_2Cu_3O_4Cl_2

Band structure calculations for Ba_2Cu_3O_4Cl_2 within the local density approximation (LDA) are presented. The investigated compound is similar to the antiferromagnetic parent compounds of cuprate superconductors but contains additional Cu_B atoms in the planes. Within the LDA, metallic behavior is found with two bands crossing the Fermi surface (FS). These bands are built mainly from Cu 3d_{x^2-y^2} and O 2p_{x,y} orbitals, and a corresponding tight-binding (TB) model has been parameterized. All orbitals can be subdivided in two sets corresponding to the A- and B-subsystems, respectively, the coupling between which is found to be small. To describe the experimentally observed antiferromagnetic insulating state, we propose an extended Hubbard model with the derived TB parameters and local correlation terms characteristic for cuprates. Using the derived parameter set we calculate the exchange integrals for the Cu_3O_4 plane. The results are in quite reasonable agreement with the experimental values for the isostructural compound Sr_2Cu_3O_4Cl_2.Comment: 5 pages (2 tables included), 4 ps-figure

Technical Design Report for the PANDA Micro Vertex Detector

This document illustrates the technical layout and the expected performance of the Micro Vertex Detector (MVD) of the PANDA experiment. The MVD will detect charged particles as close as possible to the interaction zone. Design criteria and the optimisation process as well as the technical solutions chosen are discussed and the results of this process are subjected to extensive Monte Carlo physics studies. The route towards realisation of the detector is outlined