Magneto-elastic coupling and unconventional magnetic ordering in triangular multiferroic AgCrS2

The temperature evolution of the crystal and magnetic structures of ferroelectric sulfide AgCrS2 have been investigated by means of neutron scattering. AgCrS2 undergoes at TN = 41.6 K a first-order phase transition, from a paramagnetic rhombohedral R3m to an antiferromagnetic monoclinic structure with a polar Cm space group. In addition to being ferroelectric below TN, the low temperature phase of AgCrS2 exhibits an unconventional collinear magnetic structure that can be described as double ferromagnetic stripes coupled antiferromagnetically, with the magnetic moment of Cr+3 oriented along b within the anisotropic triangular plane. The magnetic couplings stabilizing this structure are discussed using inelastic neutron scattering results. Ferroelectricity below TN in AgCrS2 can possibly be explained in terms of atomic displacements at the magneto-elastic induced structural distortion. These results contrast with the behavior of the parent frustrated antiferromagnet and spin-driven ferroelectric AgCrO2

Transferable Pair Potentials for CdS and ZnS Crystals

A set of interatomic pair potentials is developed for CdS and ZnS crystals. We show that a simple energy function, which has been used to describe the properties of CdSe [J. Chem. Phys. 116, 258 (2002)], can be parametrized to accurately describe the lattice and elastic constants, and phonon dispersion relations of bulk CdS and ZnS in the wurtzite and rocksalt crystal structures. The predicted coexistence pressure of the wurtzite and rocksalt structures, as well as the equation of state are in good agreement with experimental observations. These new pair potentials enable the study of a wide range of processes in bulk and nanocrystalline II-VI semiconductor materials

Self-consistency over the charge-density in dynamical mean-field theory: a linear muffin-tin implementation and some physical implications

We present a simple implementation of the dynamical mean-field theory approach to the electronic structure of strongly correlated materials. This implementation achieves full self-consistency over the charge density, taking into account correlation-induced changes to the total charge density and effective Kohn-Sham Hamiltonian. A linear muffin-tin orbital basis-set is used, and the charge density is computed from moments of the many body momentum-distribution matrix. The calculation of the total energy is also considered, with a proper treatment of high-frequency tails of the Green's function and self-energy. The method is illustrated on two materials with well-localized 4f electrons, insulating cerium sesquioxide Ce2O3 and the gamma-phase of metallic cerium, using the Hubbard-I approximation to the dynamical mean-field self-energy. The momentum-integrated spectral function and momentum-resolved dispersion of the Hubbard bands are calculated, as well as the volume-dependence of the total energy. We show that full self-consistency over the charge density, taking into account its modification by strong correlations, can be important for the computation of both thermodynamical and spectral properties, particularly in the case of the oxide material.Comment: 20 pages, 6 figures (submitted in The Physical Review B

Phase Decomposition and Chemical Inhomogeneity in Nd2-xCexCuO4

Extensive X-ray and neutron scattering experiments and additional transmission electron microscopy results reveal the partial decomposition of Nd2-xCexCuO4 (NCCO) in a low-oxygen-fugacity environment such as that typically realized during the annealing process required to create a superconducting state. Unlike a typical situation in which a disordered secondary phase results in diffuse powder scattering, a serendipitous match between the in-plane lattice constant of NCCO and the lattice constant of one of the decomposition products, (Nd,Ce)2O3, causes the secondary phase to form an oriented, quasi-two-dimensional epitaxial structure. Consequently, diffraction peaks from the secondary phase appear at rational positions (H,K,0) in the reciprocal space of NCCO. Additionally, because of neodymium paramagnetism, the application of a magnetic field increases the low-temperature intensity observed at these positions via neutron scattering. Such effects may mimic the formation of a structural superlattice or the strengthening of antiferromagnetic order of NCCO, but the intrinsic mechanism may be identified through careful and systematic experimentation. For typical reduction conditions, the (Nd,Ce)2O3 volume fraction is ~1%, and the secondary-phase layers exhibit long-range order parallel to the NCCO CuO2 sheets and are 50-100 angstromsthick. The presence of the secondary phase should also be taken into account in the analysis of other experiments on NCCO, such as transport measurements.Comment: 15 pages, 17 figures, submitted to Phys. Rev.

Phonon dispersion and electron-phonon coupling in MgB_2 and AlB_2

We present a first principles investigation of the lattice dynamics and electron-phonon coupling of the superconductor MgB_2 and the isostructural AlB_2 within the framework of density functional perturbation theory using a mixed-basis pseudopotential method. Complete phonon dispersion curves and Eliashberg functions \alpha^2F are calculated for both systems. We also report on Raman measurements, which support the theoretical findings. The calculated generalized density-of-states for MgB_2 is in excellent agreement with recent neutron-scattering experiments. The main differences in the calculated phonon spectra and \alpha^2F are related to high frequency in-plane boron vibrations. As compared to AlB_2, they are strongly softened in MgB_2 and exhibit an exceptionally strong coupling to electronic states at the Fermi energy. The total coupling constants are \lambda_{MgB_2}=0.73 and \lambda_{AlB_2}=0.43. Implications for the superconducting transition temperature are briefly discussed.Comment: 10 pages, 4 figures, to appear in Phys. Rev. Let

The Distribution, Excitation and Formation of Cometary Molecules: Methanol, Methyl Cyanide and Ethylene Glycol

We present an interferometric and single dish study of small organic species toward Comets C/1995 O1 (Hale-Bopp) and C/2002 T7 (LINEAR) using the BIMA interferometer at 3 mm and the ARO 12m telescope at 2 mm. For Comet Hale-Bopp, both the single-dish and interferometer observations of CH3OH indicate an excitation temperature of 105+/-5 K and an average production rate ratio Q(CH3OH)/Q(H2O)~1.3% at ~1 AU. Additionally, the aperture synthesis observations of CH3OH suggest a distribution well described by a spherical outflow and no evidence of significant extended emission. Single-dish observations of CH3CN in Comet Hale-Bopp indicate an excitation temperature of 200+/-10 K and a production rate ratio of Q(CH3CN)/Q(H2O)~0.017% at ~1 AU. The non-detection of a previously claimed transition of cometary (CH2OH)2 toward Comet Hale-Bopp with the 12m telescope indicates a compact distribution of emission, D<9'' (<8500 km). For the single-dish observations of Comet T7 LINEAR, we find an excitation temperature of CH3OH of 35+/-5 K and a CH3OH production rate ratio of Q(CH3OH)/Q(H2O)~1.5% at ~0.3 AU. Our data support current chemical models that CH3OH, CH3CN and (CH2OH)2 are parent nuclear species distributed into the coma via direct sublimation off cometary ices from the nucleus with no evidence of significant production in the outer coma.Comment: accepted for publication in Ap

Ab initio Green's function formalism for band structures

Using the Green's function formalism, an ab initio theory for band structures of crystals is derived starting from the Hartree-Fock approximation. It is based on the algebraic diagrammatic construction scheme for the self-energy which is formulated for crystal orbitals (CO-ADC). In this approach, the poles of the Green's function are determined by solving a suitable Hermitian eigenvalue problem. The method is not only applicable to the outer valence and conduction bands, it is also stable for inner valence bands where strong electron correlations are effective. The key to the proposed scheme is to evaluate the self-energy in terms of Wannier orbitals before transforming it to a crystal momentum representation. Exploiting the fact that electron correlations are mainly local, one can truncate the lattice summations by an appropriate configuration selection scheme. This yields a flat configuration space; i.e., its size scales only linearly with the number of atoms per unit cell for large systems and, under certain conditions, the computational effort to determine band structures also scales linearly. As a first application of the new formalism, a lithium fluoride crystal has been chosen. A minimal basis set description is studied, and a satisfactory agreement with previous theoretical and experimental results for the fundamental band gap and the width of the F 2p valence band complex is obtained.Comment: 20 pages, 3 figures, 1 table, RevTeX4, new section on lithium fluorid

Simulation of thermal conductivity and heat transport in solids

Using molecular dynamics (MD) with classical interaction potentials we present calculations of thermal conductivity and heat transport in crystals and glasses. Inducing shock waves and heat pulses into the systems we study the spreading of energy and temperature over the configurations. Phonon decay is investigated by exciting single modes in the structures and monitoring the time evolution of the amplitude using MD in a microcanonical ensemble. As examples, crystalline and amorphous modifications of Selenium and $\rm{SiO_2}$ are considered.Comment: Revtex, 8 pages, 11 postscript figures, accepted for publication in PR

High real-space resolution measurement of the local structure of Ga_1-xIn_xAs using x-ray diffraction

High real-space resolution atomic pair distribution functions (PDF)s from the alloy series Ga_1-xIn_xAs have been obtained using high-energy x-ray diffraction. The first peak in the PDF is resolved as a doublet due to the presence of two nearest neighbor bond lengths, Ga-As and In-As, as previously observed using XAFS. The widths of nearest, and higher, neighbor pairs are analyzed by separating the strain broadening from the thermal motion. The strain broadening is five times larger for distant atomic neighbors as compared to nearest neighbors. The results are in agreement with model calculations.Comment: 4 pages, 5 figure

Three dimensional hysdrodynamic lattice-gas simulations of binary immiscible and ternary amphiphilic flow through porous media

We report the results of a study of multiphase flow in porous media. A Darcy's law for steady multiphase flow was investigated for both binary and ternary amphiphilic flow. Linear flux-forcing relationships satisfying Onsager reciprocity were shown to be a good approximation of the simulation data. The dependence of the relative permeability coefficients on water saturation was investigated and showed good qualitative agreement with experimental data. Non-steady state invasion flows were investigated, with particular interest in the asymptotic residual oil saturation. The addition of surfactant to the invasive fluid was shown to significantly reduce the residual oil saturation.Comment: To appear in Phys. Rev.