Xiaoqun Wang

Structure of vacancy-ordered single-crystalline superconducting potassium iron selenide

With single crystal X-ray diffraction studies, we compare the structures of three sample showing optimal superconductivity, K0.774(4)Fe1.613(2)Se2, K0.738(6)Fe1.631(3)Se2 and Cs0.748(2)Fe1.626(1)Se2. All have an almost identical ordered vacancy structure with a ({\sqrt}5 x {\sqrt}5 x 1) super cell. The tetragonal unit cell, space group I4/m, possesses lattice parameters at 250K of a = b = 8.729(2) {\AA} and c = 14.120(3) {\AA}, a = b = 8.7186(12) {\AA} and c = 14.0853(19) {\AA} and at 295 K, a = b = 8.8617(16) {\AA} and c = 15.304(3) {\AA} for the three crystals, respectively. The structure contains two iron sites; one is almost completely empty, whilst the other is fully occupied. There are similarly two alkali metal sites that are occupied in the range of 72.2(2) % to 85.3(3) %. The inclusion of alkali metals and the presence of vacancies within the structure allows for considerable relaxation of the FeSe4 tetrahedron, compared with members of the Fe(Te, Se, S) series, and the resulting shift of the Se - F - Se bond angles to less distorted geometry could be important in understanding the associated increase in the superconducting transition temperature. The structure of these superconductors distinguishes themselves from the structure of the non-superconducting phases by an almost complete absence of Fe on the (0 0.5 0.25) site as well as lower alkali metal occupancy that ensures an exact Fe2+ oxidation state, which are clearly critical parameters in the promotion of superconductivity.

Multistep approach to microscopic models for frustrated quantum magnets: the case of the natural mineral azurite.

The natural mineral azurite Cu(3)(CO(3))(2)(OH)(2) is a frustrated magnet displaying unusual and controversially discussed magnetic behavior. Motivated by the lack of a unified description for this system, we perform a theoretical study based on density functional theory as well as state-of-the-art numerical many-body calculations. We propose an effective generalized spin-1/2 diamond chain model which provides a consistent description of experiments: low-temperature magnetization, inelastic neutron scattering, nuclear magnetic resonance measurements, magnetic susceptibility as well as new specific heat measurements. With this study we demonstrate that the balanced combination of first principles with powerful many-body methods successfully describes the behavior of this frustrated material.

Effect of pressure on the Raman modes of antimony

The effect of pressure on the zone-center optical phonon modes of antimony in the A7 structure has been investigated by Raman spectroscopy. The A(g) and E-g frequencies exhibit a pronounced softening with increasing pressure, the effect being related to a gradual suppression of the Peierls-like distortion of the A7 phase relative to a cubic primitive lattice. Also, both Raman modes broaden significantly under pressure. Spectra taken at low temperature indicate that the broadening is at least partly caused by phonon-phonon interactions. We also report results of ab initio frozen-phonon calculations of the A(g) and E-g mode frequencies. The presence of strong anharmonicity is clearly apparent in calculated total energy versus atom displacement relations. Pronounced nonlinearities in the force versus displacement relations are observed. Structural instabilities of the Sb A7 phase are briefly addressed in the Appendix.

Rare-Earth Triangular Lattice Spin Liquid: A Single-Crystal Study of YbMgGaO4.

YbMgGaO4, a structurally perfect two-dimensional triangular lattice with an odd number of electrons per unit cell and spin-orbit entangled effective spin-1/2 local moments for the Yb(3+) ions, is likely to experimentally realize the quantum spin liquid ground state. We report the first experimental characterization of single-crystal YbMgGaO4 samples. Because of the spin-orbit entanglement, the interaction between the neighboring Yb(3+) moments depends on the bond orientations and is highly anisotropic in the spin space. We carry out thermodynamic and the electron spin resonance measurements to confirm the anisotropic nature of the spin interaction as well as to quantitatively determine the couplings. Our result is a first step towards the theoretical understanding of the possible quantum spin liquid ground state in this system and sheds new light on the search for quantum spin liquids in strong spin-orbit coupled insulators.

Fano resonance for Anderson impurity systems

We present a general theory for the Fano resonance in Anderson impurity systems. It is shown that the broadening of the impurity level leads to an additional and important contribution to the Fano resonance around the Fermi surface, especially in the mixed valence regime. This contribution results from the interference between the Kondo resonance and the broadened impurity level. Being applied to the scanning tunneling microscopic experiments, we find that our theory gives a consistent and quantitative account for the Fano resonance line shapes for both Co and Ti impurities on Au or Ag surfaces. The Ti systems are found to be in the mixed valence regime.

Effects of the Dzyaloshinskii-Moriya interaction on low-energy magnetic excitations in copper benzoate

We have investigated the physical effects of the Dzyaloshinskii-Moriya (DM) interaction in copper benzoate. In the low-field limit, the spin gap is found to vary as H(2/3)ln((1/6)(J/mu(B)H(s)) (H(s): an effective staggered field induced by the external field H) in agreement with the prediction of conformal field theory, while the staggered magnetization varies as H(1/3) and the ln((1/3)(J/mu(B)H(s)) correction predicted by conformal field theory is not confirmed. The linear scaling relation between the momentum shift and the magnetization is broken. We have determined the coupling constant of the DM interaction and have given a complete quantitative account for the field dependence of the spin gaps along all three principal axes, without resorting to additional interactions such as interchain coupling. A crossover to strong applied field behavior is predicted for further experimental verification.

Comment on "Time-dependent density-matrix renormalization group: A systematic method for the study of quantum many-body out-of-equilibrium systems"

In a recent Letter [Phys. Rev. Lett. 88, 256403(2002), cond-mat/0109158] Cazalilla and Marston proposed a time-dependent density- matrix renormalization group (TdDMRG) algorithm for the accurate evaluation of out-of-equilibrium properties of quantum many-body systems. For a point contact junction between two Luttinger liquids, a current oscillation develops after initial transient in the insulating regime. Here we would like to point out that (a) the observed oscillation is an artifact of the method; (b) the TdDMRG can be significantly improved by incorporating the non-equilibrium evolution of the goundstate into the density matrix.

Ultralow-Frequency Collective Compression Mode and Strong Interlayer Coupling in Multilayer Black Phosphorus

The recent renaissance of black phosphorus (BP) as a two-dimensional (2D) layered material has generated tremendous interest, but its unique structural characters underlying many of its outstanding properties still need elucidation. Here we report Raman measurements that reveal an ultralow-frequency collective compression mode (CCM) in BP, which is unprecedented among similar 2D layered materials. This novel CCM indicates an unusually strong interlayer coupling, and this result is quantitatively supported by a phonon frequency analysis and first-principles calculations. Moreover, the CCM and another branch of low-frequency Raman modes shift sensitively with changing number of layers, allowing an accurate determination of the thickness up to tens of atomic layers, which is considerably higher than previously achieved by using high-frequency Raman modes. These findings offer fundamental insights and practical tools for further exploration of BP as a highly promising new 2D semiconductor.

Magnetization in molecular iron rings

The organometallic ring molecules Fe-6 and Fe-10 are leading examples of a class of nanoscopic molecular magnets which have been of intense recent interest both for their intrinsic magnetic properties and as candidates for the observation of macroscopic quantum coherent phenomena. Torque magnetometry experiments have been performed to measure the magnetization in single crystals of both systems. We provide a detailed interpretation of these results, with a view to full characterization of the material parameters. We present both the most accurate numerical simulations performed to date for ring molecules, using exact diagonalization and density-matrix renormalization-group techniques, and a semiclassical description for purposes of comparison. The results permit quantitative analysis of the variation of critical fields with angle, of the nature and height of magnetization and torque steps, and of the width and rounding of the plateau regions in both quantities.

Critical Behavior of the S=3/2 Antiferromagnetic Heisenberg Chain

Using the density-matrix renormalization-group technique we study the long-wavelength properties of the spin S=3/2 nearest-neighbor Heisenberg chain. We obtain an accurate value for the spin velocity v=3.8+- 0.02, in agreement with experiment. Our results show conclusively that the model belongs to the same universality class as the S=1/2 Heisenberg chain, with a conformal central charge c=1 and critical exponent eta=1