Wide Range Of Interaction Parameters Research Articles

Superconductivity in multiorbital systems with repulsive interactions: Hund's pairing versus spin-fluctuation pairing

Hund's pairing refers to Cooper pairing generated by onsite interactions that become attractive due to large Hund's exchange $J$. This is possible in multiorbital systems even when all local bare interactions are repulsive, since attractions in specific channels are given by certain linear combinations of interaction parameters. On the other hand, pairing processes such as the exchange of spin fluctuations are also present. We compare mean-field Hund's pairing and spin-fluctuation-mediated pairing using electronic bands appropriate for different classes of multiorbital systems over a wide range of interaction parameters. We find that, for systems without clear nesting features, the superconducting state generated by the Hund's mechanism agrees well with that from the full fluctuation exchange vertex when Hund's exchange and spin-orbit coupling are sufficiently large. On the other hand, for systems characterized by a peaked finite-momentum particle-hole susceptibility, spin-fluctuation pairing generally dominates over Hund's pairing. From this perspective Hund's pairing states appear unlikely to be realized in systems like ${\mathrm{Sr}}_{2}{\mathrm{RuO}}_{4}$ and generic iron-based superconductors.

Leading superconducting instabilities in three-dimensional models for Sr2RuO4

The superconductor Sr2RuO4 has been the subject of enormous interest over more than two decades, but until now the form of its order parameter has not been determined. Since groundbreaking NMR experiments revealed that the pairs are of dominant spin-singlet character, attention has focused on time-reversal symmetry breaking linear combinations of $s$-, $d$- and $g$-wave one-dimensional (1D) irreducible representations. However, a state of the form $d_{xz}+id_{yz}$ has also been proposed. We present a systematic study of the stability of various superconducting candidate states, assuming that pairing is driven by the fluctuation exchange mechanism, including a realistic three-dimensional Fermi surface, full treatment of both local and non-local spin-orbit couplings, and a wide range of interaction parameters $U,J,U',J'$. The leading superconducting instabilities are found to exhibit nodal even-parity $A_{1g} (s')$ or $B_{1g} (d_{x^2-y^2})$ symmetries, similar to the findings in two-dimensional models without longer-range Coulomb interaction which tends to favor $d_{xy}$ over $d_{x^2-y^2}$. Within the so-called Hund's coupling mean-field pairing scenario, the $E_g (d_{xz}/d_{yz})$ solution can be stabilized for large $J$ and specific forms of the spin-orbit coupling, but for all cases studied here the eigenvalues of other superconducting solutions are significantly larger when the full fluctuation exchange vertex is included in the pairing kernel. Additionally, we compute the spin susceptibility in relevant superconducting candidate phases and compare to recent neutron scattering and NMR Knight shift measurements.

Topological multiband s -wave superconductivity in coupled multifold fermions

We study three-dimensional time-reversal-invariant topological superconductivity in noncentrosymmetric materials such as RhSi, CoSi, and AlPt which host coupled multifold nodes energetically split by the spin-orbit coupling at the same time-reversal-invariant momentum (TRIM). The topological superconductivity arises from the $s_{+} \oplus s_{-}$ gap function, which is $\boldsymbol{k}$ independent, but with opposite signs for the two nodes split at the same TRIM. We consider various electron-electron interactions in the tight-binding model for RhSi and find that the topological superconducting phase supporting a surface Majorana cone and topological nodal rings is favored in a wide range of interaction parameters.

Spirals and skyrmions in antiferromagnetic triangular lattices

We study realizations of spirals and skyrmions in two-dimensional antiferromagnets with a triangular lattice on an inversion-symmetry-breaking substrate. As a possible material realization, we investigate the adsorption of transition-metal atoms (Cr, Mn, Fe, or Co) on a monolayer of MoS$_2$, WS$_2$, or WSe$_2$ and obtain the exchange, anisotropy, and Dzyaloshinskii-Moriya interaction parameters using first-principles calculations. Using energy minimization and parallel-tempering Monte-Carlo simulations, we determine the magnetic phase diagrams for a wide range of interaction parameters. We find that skyrmion lattices can appear even with weak Dzyaloshinskii-Moriya interactions, but their stability is hindered by magnetic anisotropy. However, a weak easy plane magnetic anisotropy can be beneficial for stabilizing the skyrmion phase. Our results suggest that Cr$/$MoS$_2$, Fe$/$MoS$_2$, and Fe$/$WSe$_2$ interfaces can host spin spirals formed from the 120$^{\circ}$ antiferromagnetic states. Our results further suggests that for other interfaces, such as Fe$/$MoS$_2$, the Dzyaloshinskii-Moriya interaction is strong enough to drive the system into a three-sublattice skyrmion lattice in the presence of experimentally feasible external magnetic field.

Relations between thermodynamics, structures, and dynamics for modified water models in their supercooled regimes.

We use molecular dynamics simulations to study relations between thermodymamic, structural, and dynamical properties of TIP4P/2005 water models with systematically reduced partial charges and, thus, weaker hydrogen bonds. Observing a crossing of isochores in the P-T diagram, we show that these water-like models have a readily accessible liquid-liquid critical point (LLCP) associated with a transition between high-density liquid (HDL) and low-density liquid (LDL) forms and determine the dependence of the critical temperature Tc, pressure Pc, and density ρc on the charge-scaling factor from fits to a two-structure equation of states. The results indicate that the water-like models exhibit liquid polyamorphism in a wide range of interaction parameters. Considering elongated systems, we observe a decomposition into extended and stable HDL-like and LDL-like regions at appropriate pressures and low temperatures and analyze the respective structural and dynamical properties. We show that the diverse local order results in very different correlation times of local dynamics, while the fragility is hardly changed. The results yield insights into the origin of a dynamical crossover, which is observed when lowering the temperature along isobars and was previously interpreted in terms of a fragile-to-strong transition. Our findings imply that the effect does not involve two liquid phases with an exceptionally large difference of the fragility but rather a high temperature dependence near the LLCP results from a rapid conversion from HDL-like environments with faster dynamics to LDL-like ones with slower dynamics.

Analysis of flow channel insert deformations influence on the liquid metal flow in DCLL blanket channels

Abstract The dual coolant lithium lead (DCLL) is a candidate to be an effective breeding blanket (BB) concept for nuclear fusion technologies. One critical point of this design is the magnetohydrodynamic (MHD) effects involving Lorentz damping force which produces relevant pressure drop in the eutectic flow. In the framework of the European DEMO, the application of sandwich-like steel–alumina–steel flow channel insert (FCI) seems to be the best solution to reduce the pressure drop by electrically decoupling the liquid PbLi from the Eurofer walls. The impact of the FCI on the PbLi velocity profile is analyzed in this work with a CFD solver implemented on OpenFOAM. Under the assumption of non-buoyant fully developed channel flow the temperature map in the channel is computed. Based on the temperature field, the induced deformation is evaluated. The effects of the FCI deformation and possible rupture of the FCI on the velocity profile and on the corresponding pressure drop are then parametrically investigated. Results show that the deformation of the FCI and the possible break in the Hartmann wall do not lead to significant variations in the pressure drop from the case of intact FCI in a wide range of interaction parameters.

Magnetization plateaus and supersolid phases in an extended Shastry–Sutherland model

New magnetization plateaus and supersolid phases are identified in an extended Shastry–Sutherland model – with additional longer range interactions and exchange anisotropy – over a wide range of interaction parameters and an applied magnetic field. The model is appropriate for describing the low energy properties of some members of the rare earth tetraborides. Using a plaquette representation and exact mapping of ground state configurations in the Ising limit, supplemented by large scale quantum Monte Carlo simulations to include the effects of exchange interactions, we have identified several magnetization plateaus and associated spin supersolid phases. Our methods enable us to elucidate the underlying structure and mechanism of formation of the supersolid phases, thus gaining deeper understanding into their emergence from competing interactions. Additionally, in this regime we find evidence of a fractional plateau at 1∕9 saturation magnetization, which may hold the clue to understanding the fractional plateau in TmB4 that exhibits magnetic hysteresis.

Relaxation dynamics of ultracold bosons in a double-well potential: Thermalization and prethermalization in a nearly integrable model

We numerically investigate the relaxation dynamics in an isolated quantum system of interacting bosons trapped in a double-well potential after an integrability breaking quench. Using the statistics of the spectrum, we identify the postquench Hamiltonian as nonchaotic and close to integrability over a wide range of interaction parameters. We demonstrate that the system exhibits thermalization in the context of the eigenstate thermalization hypothesis (ETH). We also explore the possibility of an initial state to delocalize with respect to the eigenstates of the postquench Hamiltonian even for energies away from the middle of the spectrum. We observe distinct regimes of equilibration process depending on the initial energy. For low energies, the system rapidly relaxes in a single step to a thermal state. As the energy increases towards the middle of the spectrum, the relaxation dynamics exhibits prethermalization and the lifetime of the metastable states grows. Time evolution of the occupation numbers and the von Neumann entropy in the mode-partitioned system underpins the analyses of the relaxation dynamics.

Low-energy description of the metal-insulator transition in the rare-earth nickelates

We propose a simple theoretical description of the metal-insulator transition of rare-earth nickelates. The theory involves only two orbitals per nickel site, corresponding to the low-energy anti-bonding $e_g$ states. In the monoclinic insulating state, bond-length disproportionation splits the manifold of $e_g$ bands, corresponding to a modulation of the effective on-site energy. We show that, when subject to a local Coulomb repulsion $U$ and Hund's coupling $J$, the resulting bond-disproportionated state is a paramagnetic insulator for a wide range of interaction parameters. Furthermore, we find that when $U-3J$ is small or negative, a spontaneous instability to bond disproportionation takes place for large enough $J$. This minimal theory emphasizes that a small or negative charge-transfer energy, a large Hund's coupling, and a strong coupling to bond-disproportionation are the key factors underlying the transition. Experimental consequences of this theoretical picture are discussed.

Quantum correlations and spatial localization in one-dimensional ultracold bosonic mixtures

We present the complete phase diagram for one-dimensional binary mixtures of bosonic ultracold atomic gases in a harmonic trap. We obtain exact results with direct numerical diagonalization for a small number of atoms, which permits us to quantify quantum many-body correlations. The quantum Monte Carlo method is used to calculate energies and density profiles for larger system sizes. We study the system properties for a wide range of interaction parameters. For the extreme values of these parameters, different correlation limits can be identified, where the correlations are either weak or strong. We investigate in detail how the correlations evolve between the limits. For balanced mixtures in the number of atoms in each species, the transition between the different limits involves sophisticated changes in the one- and two-body correlations. Particularly, we quantify the entanglement between the two components by means of the von Neumann entropy. We show that the limits equally exist when the number of atoms is increased for balanced mixtures. Also, the changes in the correlations along the transitions among these limits are qualitatively similar. We also show that, for imbalanced mixtures, the same limits with similar transitions exist. Finally, for strongly imbalanced systems, only two limits survive, i.e., a miscible limit and a phase-separated one, resembling those expected with a mean-field approach.

Antiferromagnetic metal and Mott transition on Shastry-Sutherland lattice.

The Shastry-Sutherland lattice, one of the simplest systems with geometrical frustration, which has an exact eigenstate by putting singlets on diagonal bonds, can be realized in a group of layered compounds and raises both theoretical and experimental interest. Most of the previous studies on the Shastry-Sutherland lattice are focusing on the Heisenberg model. Here we opt for the Hubbard model to calculate phase diagrams over a wide range of interaction parameters, and show the competing effects of interaction, frustration and temperature. At low temperature, frustration is shown to favor a paramagnetic metallic ground state, while interaction drives the system to an antiferromagnetic insulator phase. Between these two phases, there are an antiferromagnetic metal phase and a paramagnetic insulator phase (which should consist of a small plaquette phase and a dimer phase) resulting from the competition of the frustration and the interaction. Our results may shed light on more exhaustive studies about quantum phase transitions in geometrically frustrated systems.

Cold Bose atoms around the crossing of quantum waveguides

We show that massive low-energy particles traversing a branching zone or a crossing of quantum waveguides may experience a nonstandard trapping force that can not be derived from a potential. For interacting cold Bose atoms, we report on the formation of a localized Hartree ground state for three prototype waveguide geometries with broken translational symmetry: a cranked L-shaped waveguide $\mathcal{L}$, a T-shaped waveguide $\mathcal{T}$, and the crossing $\mathcal{C}$ of two quantum waveguides. The phenomenon is kinetic energy driven and can not be described within the Thomas-Fermi approximation. Depending on the ratio ${\ensuremath{\kappa}}^{(\ensuremath{\Gamma})}$ of joining lateral tube diameters of the respective waveguides $\ensuremath{\Gamma}\ensuremath{\in}{\mathcal{C},\mathcal{L},\mathcal{T}}$, delocalization commences when the particle number $N$ approaches a critical value ${N}_{c}^{(\ensuremath{\Gamma})}$. For the case of a binary mixture of two different Bose atom species $A$ and $B$, we observe nonstandard trapping of both atom species for subcritical particle numbers. A sudden demixing quantum transition takes place as the total particle number $N={N}_{A}+{N}_{B}$ is increased at fixed mixing ratio ${N}_{A}/{N}_{B}$. Depending on the mass ratio ${m}_{A}/{m}_{B}$, the heavier atom species delocalizes first for a wide range of interaction parameters. The numerical calculations are based on a splitting scheme involving an analytic approximation to the short-time asymptotics of the imaginary-time quantum propagator of a single particle obeying Dirichlet boundary conditions at the walls inside the respective waveguides.

Columnar antiferromagnetic order and spin supersolid phase on the extended Shastry-Sutherland lattice.

We use large scale quantum Monte Carlo simulations to study an extended version of the canonical Shastry-Sutherland model--including additional interactions and exchange anisotropy--over a wide range of interaction parameters and an applied magnetic field. The model is appropriate for describing the low energy properties of some members of the rare earth tetraborides. Working in the limit of large Ising-like exchange anisotropy, we demonstrate the stabilization of columnar antiferromagnetic order in the ground state at zero field and an extended magnetization plateau at 1/2 the saturation magnetization in the presence of an applied longitudinal magnetic field--qualitatively similar to experimentally observed low-temperature phases in ErB(4). Our results show that for an optimal range of exchange parameters, a spin supersolid ground state is realized over a finite range of an applied field between the columnar antiferromagnetic phase and the magnetization plateau. The full momentum dependence of the longitudinal and transverse components of the static structure factor is calculated in the spin supersolid phase to demonstrate the simultaneous existence of diagonal and off-diagonal long-range order. Our results provide crucial guidance in designing further experiments to search for the interesting spin supersolid phase in ErB(4).

Electronic structure of (LaNiO3)2/(LaAlO3)Nheterostructures grown along [111

The electronic structure of a LaNiO${}_{3}$ bilayer grown along the [111] direction and confined between insulating layers of LaAlO${}_{3}$ is theoretically investigated using a combination of first-principles calculations and effective multiorbital lattice models. The local density approximation (LDA) band structure is well reproduced by a tight-binding model for the Ni ${e}_{g}$ orbitals defined on the buckled honeycomb lattice. We highlight peculiar properties of this model, which include almost flat bands as well as linear and quadratic band-crossing points. The effect of local correlations is discussed within the LDA$+U$ scheme and within the Hartree-Fock approximation for interacting multiorbital lattice models. Over a wide range of interaction parameters, we find that a ferromagnetic phase is energetically favored. We discuss the possibility of additional orbital order, which could stabilize a spontaneous Chern insulator with chiral edge modes or a staggered orbital phase with a $\sqrt{3}\ifmmode\times\else\texttimes\fi{}\sqrt{3}$ reconstruction of the unit cell. By studying an interacting nickel-oxygen lattice model, we find that the stability of these orbitally ordered phases also depends on the value of the charge-transfer energy. Controlling the charge-transfer energy might therefore be an important step towards engineering exotic electronic phases in certain classes of oxide heterostructures.

Coherent control of atomic spin currents in a double well

We propose a method for controlling the atomic currents of a two-component Bose-Einstein condensate in a double well by applying an external field to the atoms in one of the potential wells. We study the ground-state properties of the system and show that the directions of spin currents and net-particle tunneling can be manipulated by adiabatically varying the coupling strength between the atoms and the field. This system can be used to study spin and tunneling phenomena across a wide range of interaction parameters. In addition, spin-squeezed states can be generated. It is useful for quantum information processing and quantum metrology.

Density distribution of a trapped two-dimensional strongly interacting Fermi gas

We calculated and measured the density distribution and cloud size of a trapped two-dimensional (2D) 6Li Fermi gas near a Feshbach resonance at low temperatures. Density distributions and cloud sizes were calculated for a wide range of interaction parameters using a local density approximation (LDA) and a zero-temperature equation of state obtained from quantum Monte Carlo simulations reported by Bertaina and Giorgini (2011 Phys. Rev. Lett.106 110403). We found that LDA predictions agree well with experimental measurements across a Feshbach resonance. Theoretical results for Tan's contact parameter in a trapped gas are reported here along with predictions for the static structure factor at large momentum which could be measured in future Bragg spectroscopy experiments on 2D Fermi gases.

Ansatz from nonlinear optics applied to trapped Bose-Einstein condensates

A simple analytical ansatz, which has been used to describe the intensity profile of the similariton laser (a laser with self-similar propagation of ultrashort pulses), is used as a variational wave function to solve the Gross-Pitaevskii equation for a wide range of interaction parameters. The variational form interpolates between the noninteracting density profile and the strongly interacting Thomas-Fermi profile smoothly. The simple form of the ansatz is modified for both cylindrically symmetric and completely anisotropic harmonic traps. The resulting ground-state density profile and energy are in very good agreement with both the analytical solutions in the limiting cases of interaction and the numerical solutions in the intermediate regime.

Statistical mechanics of a two-dimensional lattice model of benzene adsorption in zeolites

In this Letter, we present a mean field calculation of the statistical mechanics of a lattice model of benzene adsorption in the quasi two-dimensional network of pores in zeolites. A lattice fluid model is introduced with monomer states to represent molecules standing perpendicular to the principle axis of the pore, dimer states to represent molecules lying flat against the pore wall, and vacant sites or holes. For a wide range of interaction parameters the model gives steps in adsorption isotherms similar to those observed experimentally for benzene adsorption in silicalite. Our treatment attributes the experimentally observed steps in the level of adsorption with rising pressure, to orientational transitions amongst molecules in the adsorbed phase with two possible ground states arrangements of the benzene molecules in the zeolite pores energetically competing with each other.

Effect of the beam ellipticity on the formation of high-absorption domains in multilayered systems

Formation of high-absorption domains in a multilayered structure is studied by the example of a bistable system based on the light absorption by vibrational transitions of molecules. The structure consists of a sequence of nonlinearly absorbing and transparent layers. It is shown that elliptical beams give rise to longitudinal multidomain structures in a multilayered system; these structures are formed in a rather wide range of interaction parameters.

Phase diagrams for impure lipid systems: Application to lipid/anaesthetic mixtures

A physical model is presented to describe theoretically the temperature-dependent interactions of lipid bilayers with small molecules such as anaesthetics. Based on an earlier model, a triangular lattice in which each site is occupied by a single lipid chain is constructed and the small (anaesthetic) molecules are assumed to occupy interstitial sites in the centre of each lattice triangle. The phase characteristics of such lipid/anaesthetic mixtures are described in terms of the interaction parameters between lipid-lipid, lipid-anaesthetic and anaesthetic-anaesthetic molecules. Depending on the chemical nature of the interacting species the following three models are formulated: 1. Model I. An interstitial model in which the only perturbation is in the head-group region of the bilayer and direct interactions between neighbouring anaesthetic molecules are taken into account. 2. Model II. Here, only hydrophobic interactions between anaesthetics and lipids are considered. 3. Model III. Both van der Waals' and coulombic interactions are taken into account. Phase diagrams for the three models are obtained by numerical calculation over a wide range of interaction parameters. It is shown that in all three models, lateral phase separation takes place due to the presence of anaesthetics. The heat of transition, however, is found to be virtually independent of the anaesthetic concentration.