The two-dimensional frustrated Heisenberg model on the orthorhombic lattice

We discuss new high-field magnetization data recently obtained by Tsirlin et al. for layered vanadium phosphates in the framework of the square-lattice model. Our predictions for the saturation fields compare exceptionally well to the experimental findings, and the strong bending of the curves below saturation agrees very well with the experimental field dependence. Furthermore we discuss the remarkably good agreement of the frustrated Heisenberg model on the square lattice in spite of the fact that the compounds described with this model actually have a lower crystallographic symmetry. We present results from our calculations on the thermodynamics of the model on the orthorhombic (i.e., rectangular) lattice, in particular the temperature dependence of the magnetic susceptibility. This analysis also sheds light on the discussion of magnetic frustration and anisotropy of a class of iron pnictide parent compounds, where several alternative suggestions for the magnetic exchange models were proposed.Comment: 4 pages, 3 figures, accepted for publication in Journal of Physics: Conference Serie

Computer Program for the Calculation of Multicomponent Convective Diffusion Deposition Rates from Chemically Frozen Boundary Layer Theory

The computer program based on multicomponent chemically frozen boundary layer (CFBL) theory for calculating vapor and/or small particle deposition rates is documented. A specific application to perimter-averaged Na2SO4 deposition rate calculations on a cylindrical collector is demonstrated. The manual includes a typical program input and output for users

Interplay of atomic displacements in the quantum magnet (CuCl)LaNb2O7

We report on the crystal structure of the quantum magnet (CuCl)LaNb2O7 that was controversially described with respect to its structural organization and magnetic behavior. Using high-resolution synchrotron powder x-ray diffraction, electron diffraction, transmission electron microscopy, and band structure calculations, we solve the room-temperature structure of this compound [alpha-(CuCl)LaNb2O7] and find two high-temperature polymorphs. The gamma-(CuCl)LaNb2O7 phase, stable above 640K, is tetragonal with a(sub) = 3.889 A, c(sub) = 11.738 A, and the space group P4/mmm. In the gamma-(CuCl)LaNb2O7 structure, the Cu and Cl atoms are randomly displaced from the special positions along the {100} directions. The beta-phase [a(sub) x 2a(sub) x c(sub), space group Pbmm] and the alpha-phase [2a(sub) x 2a(sub) x c(sub), space group Pbam] are stable between 640 K and 500 K and below 500 K, respectively. The structural changes at 500 K and 640 K are identified as order-disorder phase transitions. The displacement of the Cl atoms is frozen upon the gamma --> beta transformation, while a cooperative tilting of the NbO6 octahedra in the alpha-phase further eliminates the disorder of the Cu atoms. The low-temperature alpha-(CuCl)LaNb2O7 structure thus combines the two types of the atomic displacements that interfere due to the bonding between the Cu atoms and the apical oxygens of the NbO6 octahedra. The precise structural information resolves the controversy between the previous computation-based models and provides the long-sought input for understanding the magnetic properties of (CuCl)LaNb2O7.Comment: 12 pages, 10 figures, 5 tables; crystallographic information (cif files) include

Theoretical search for superconductivity in Sc3XB perovskites and weak ferromagnetism in Sc3X (X = Tl, In, Ga, Al)

A possibility for a new family of intermetallic perovskite superconductors Sc3XB, with X = Tl, In, Ga and Al, is presented as a result of KKR electronic structure and pseudopotential phonon calculations. The large values of computed McMillan--Hopfield parameters on scandium suggest appearance of superconductivity in Sc3XB compounds. On the other hand, the possibility of weak itinerant ferromagnetic behavior of Sc3X systems is indicated by the small magnetic moment on Sc atoms in two cases of X =~ l and In. Also the electronic structure and resulting superconducting parameters for more realistic case of boron--deficient systems Sc3XB_x are computed using KKR--CPA method, by replacing boron atom with a vacancy. The comparison of the calculated McMillan--Hopfield parameters of the Sc3XB series with corresponding values in MgCNi3 and YRh3B superconductors is given, finding the favorable trends for superconductivity.Comment: 13 pages, 13 figures. v3 - revise

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

Atomic Parity Violation and Precision Electroweak Physics - An Updated Analysis

A new analysis of parity violation in atomic cesium has led to the improved value of the weak charge, $Q_W({\rm Cs}) = -72.06 \pm 0.46$. The implications of this result for constraining the Peskin-Takeuchi parameters S and T and for guiding searches for new Z bosons are discussed.Comment: 8 pages, LaTeX, 3 figures, Submitted to Physical Review D. Updated experimental inputs and references; clarification of notatio

Antiferromagnetic fluctuations in the normal state of LiFeAs

We present a detailed study of 75As NMR Knight shift and spin-lattice relaxation rate in the normal state of stoichiometric polycrystalline LiFeAs. Our analysis of the Korringa relation suggests that LiFeAs exhibits strong antiferromagnetic fluctuations, if transferred hyperfine coupling is a dominant interaction between 75As nuclei and Fe electronic spins, whereas for an on-site hyperfine coupling scenario, these are weaker, but still present to account for our experimental observations. Density-functional calculations of electric field gradient correctly reproduce the experimental values for both 75As and 7Li sites.Comment: 5 pages, 3 figures, thoroughly revised version with refined experimental data, accepted for publication as a Rapid Communication in Physical Review B

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