Linear Response Calculations of Lattice Dynamics in Strongly Correlated Systems

We introduce a new linear response method to study the lattice dynamics of materials with strong correlations. It is based on a combination of dynamical mean field theory of strongly correlated electrons and the local density functional theory of electronic structure of solids. We apply the method to study the phonon dispersions of a prototype Mott insulator NiO. Our results show overall much better agreement with experiment than the corresponding local density predictions.Comment: 4 pages, 2 figure

Biomechanical analysis of parameters influencing pressure-volume relationship in the human eye

Purpose: To study the effects of different mechanical properties of the sclera and the cornea, such as their anisotropy, non-uniformity, and deflections in their spherical shapes on pressure-volume relationship. Methods: Correlations between the intraocular pressure (IOP) and the intraocular volume (IOV) were found for spherical and ellipsoidal orthotropic layers by means of 3D-theory of elasticity. Subsequently, the corneoscleral shell of the eye was modeled as a conjugated shell consisting of two segments. The sclera and the cornea are generally assumed to be the parts of the orthotropic elliptic shells with different geometrical and mechanical properties. Relationship between IOP and IOV was obtained for three mechanical models with following problem statements: 1) sclera and cornea are assumed to be soft shells; 2) sclera and cornea are supposedto be orthotropic shells with small modules of elasticity in the thickness direction; for this model calculations were made due to applied shell theory by Chernykh; 3) sclera and cornea are modeled as 3D elastic solids with FEM/ANSYS (ANSYS, Inc.,Canonsburg, PA). The calculations were performed for different sets of parameters for all three mechanical models and were compared to clinical data. Results: Transversal isotropic shells of revolution of different shapes (modelling the sclera) with equal initial volumes showed linear pressure-volume relationship, while proportionality factor (K) is minimal for a spherical shell (emmetropic eye).If the ratio of the axial length (AL) and the equatorial diameter of the shell (D) increases (the case of a shell modelling a myopic eye), then factor K increases up to 5-10%. If the ratio AL/D decreases (for a shell modelling a hyperopic eye), then factorK starkly increases up to 100%. The same effect was observed for the 2-segments model. Conclusions: Both the orthotropic properties of the sclera (the ratio of two tangential modules of elasticity) and the non-uniformity of the sclera have a significant effect on the character of the pressure-volume relationship and, thus, on the rigidity of the human eye. Geometric and elastic properties of the cornea also affect the relationship, although to the less extent

Quantum impurity solvers using a slave rotor representation

We introduce a representation of electron operators as a product of a spin-carry ing fermion and of a phase variable dual to the total charge (slave quantum rotor). Based on this representation, a new method is proposed for solving multi-orbital Anderson quantum impurity models at finite interaction strength U. It consists in a set of coupled integral equations for the auxiliary field Green's functions, which can be derived from a controlled saddle-point in the limit of a large number of field components. In contrast to some finite-U extensions of the non-crossing approximation, the new method provides a smooth interpolation between the atomic limit and the weak-coupling limit, and does not display violation of causality at low-frequency. We demonstrate that this impurity solver can be applied in the context of Dynamical Mean-Field Theory, at or close to half-filling. Good agreement with established results on the Mott transition is found, and large values of the orbital degeneracy can be investigated at low computational cost.Comment: 18 pages, 15 figure

Complex Landau Ginzburg Theory of the Hidden Order in URu_2Si_2

We develop a Landau Ginzburg theory of the hidden order phase and the local moment antiferromagnetic phase of URu_2Si_2. We unify the two broken symmetries in a common complex order parameter and derive many experimentally relevant consequences such as the topology of the phase diagram in magnetic field and pressure. The theory accounts for the appearance of a moment under application of stress and the thermal expansion anomaly across the phase transitions. It identifies the low energy mode which is seen in the hidden order phase near the conmensurate wavector (0,0, 1) as the pseudo-Goldstone mode of the approximate U(1) symmetry.Comment: 4 pages, 3 figure

Pseudogap temperature as a Widom line in doped Mott insulators

The pseudogap refers to an enigmatic state of matter with unusual physical properties found below a characteristic temperature $T^*$ in hole-doped high-temperature superconductors. Determining $T^*$ is critical for understanding this state. Here we study the simplest model of correlated electron systems, the Hubbard model, with cluster dynamical mean-field theory to find out whether the pseudogap can occur solely because of strong coupling physics and short nonlocal correlations. We find that the pseudogap characteristic temperature $T^*$ is a sharp crossover between different dynamical regimes along a line of thermodynamic anomalies that appears above a first-order phase transition, the Widom line. The Widom line emanating from the critical endpoint of a first-order transition is thus the organizing principle for the pseudogap phase diagram of the cuprates. No additional broken symmetry is necessary to explain the phenomenon. Broken symmetry states appear in the pseudogap and not the other way around.Comment: 6 pages, 4 figures and supplementary information; published versio

Thermodynamic Relations in Correlated Systems

Several useful thermodynamic relations are derived for metal-insulator transitions, as generalizations of the Clausius-Clapeyron and Eherenfest theorems. These relations hold in any spatial dimensions and at any temperatures. First, they relate several thermodynamic quantities to the slope of the metal-insulator phase boundary drawn in the plane of the chemical potential and the Coulomb interaction in the phase diagram of the Hubbard model. The relations impose constraints on the critical properties of the Mott transition. These thermodynamic relations are indeed confirmed to be satisfied in the cases of the one- and two-dimensional Hubbard models. One of these relations yields that at the continuous Mott transition with a diverging charge compressibility, the doublon susceptibility also diverges. The constraints on the shapes of the phase boundary containing a first-order metal-insulator transition at finite temperatures are clarified based on the thermodynamic relations. For example, the first-order phase boundary is parallel to the temperature axis asymptotically in the zero temperature limit. The applicability of the thermodynamic relations are not restricted only to the metal-insulator transition of the Hubbard model, but also hold in correlated systems with any types of phases in general. We demonstrate such examples in an extended Hubbard model with intersite Coulomb repulsion containing the charge order phase.Comment: 10 pages, 9 figure

Thermal and electrical transport in the spin density wave antiferromagnet CaFe4_{4}As3_{3}

We present here measurements of the thermopower, thermal conductivity, and electrical resistivity of the newly reported compound CaFe4As3. Evidence is presented from specific heat and electrical resistivity measurements that a substantial fraction of the Fermi surface survives the onset of spin density wave (SDW) order at the Neel temperature TN=88 K, and its subsequent commensurate lockin transition at T2=26.4 K. The specific heat below T2 consists of a normal metallic component from the ungapped parts of the Fermi surface, and a Bardeen-Cooper- Schrieffer (BCS) component that represents the SDW gapping of the Fermi surface. A large Kadowaki-Woods ratio is found at low temperatures, showing that the ground state of CaFe4As3 is a strongly interacting Fermi liquid. The thermal conductivity of CaFe4As3 is an order of magnitude smaller than those of conventional metals at all temperatures, due to a strong phonon scattering. The thermoelectric power displays a sign change from positive to negative indicating that a partial gap forms at the Fermi level with the onset of commensurate spin density wave order at T2=26.4 K. The small value of the thermopower and the enhancements of the resistivity due to gap formation and strong quasiparticle interactions offset the low value of the thermal conductivity, yielding only a modest value for the thermoelectric figure of merit Z < 5x10^-6 1/K in CaFe4As3. The results of ab initio electronic structure calculations are reported, confirming that the sign change in the thermopower at T2 is reflected by a sign change in the slope of the density of states at the Fermi level. Values for the quasiparticle renormalization are derived from measurements of the specific heat and thermopower, indicating that as T->0, CaFe4As3 is among the most strongly correlated of the known Fe-based pnictide and chalcogenide systems.Comment: 8 pages with 5 figure

Ordering of the three-dimensional Heisenberg spin glass in magnetic fields

Spin and chirality orderings of the three-dimensional Heisenberg spin glass are studied under magnetic fields in light of the recently developed spin-chirality decoupling-recoupling scenario. It is found by Monte Carlo simulations that the chiral-glass transition and the chiral-glass ordered state, which are essentially of the same character as their zero-field counterparts, occur under magnetic fields. Implication to experimental phase diagram is discussed.Comment: 5 pages, 3 figure