Extraction of interaction parameters for α − RuCl 3 from neutron data using machine learning
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75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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Roller Coaster in a Flatland: Magnetoresistivity in Eu-Intercalated Graphite
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75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Analysis of the sequence of insulator-metal phase transitions at high pressure in systems with spin crossovers
Possible variants of the Mott-Hubbard phase transitions at high pressure in systems with spin crossovers are considered. Owing to the universal character of the dependence of the effective Hubbard parameter U{sub eff}(d{sup n}) on the average number of d electrons, which is determined by the presence of spin crossovers, cascades of insulator-metal-insulator phase transitions in systems with d{sup 3}, d{sup 6}, and d{sup 8} configurations become possible. Moreover, the systems with d{sup 6} configuration can exhibit transitions from a metal in the absence of external pressure to an insulator at high pressure.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Effects of periodic potentials on the critical velocity of superfluid Fermi gases in the BCS-BEC crossover
We study the effects of an external periodic potential on the critical velocity of a superfluid Fermi gas in the crossover between the Bardeen-Cooper-Schrieffer (BCS) phase and Bose-Einstein condensation (BEC). We numerically solve the Bogoliubov-de Gennes equations to model a three-dimensional gas of ultracold atoms in the superfluid phase flowing through a one-dimensional optical lattice. We find that when the recoil energy is comparable to the Fermi energy, the presence of the periodic potential reduces the effect of pair-breaking excitations. This behavior is a consequence of the peculiar band structure of the quasiparticle energy spectrum in the lattice. When the lattice height is much larger than the Fermi energy, the periodic potential makes pairs of atoms to be strongly bound, even in the BCS regime, and pair-breaking excitations are further suppressed. We have also found that when the recoil energy is comparable to or larger than the Fermi energy, the critical velocity due to long-wavelength phonon excitations shows a nonmonotonic behavior along the BCS-BEC crossover.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Effect of solid-state characteristics on the critical parameters of the vapor–liquid phase transition
Database for the critical point parameters of almost all metals (including transition metals) and semiconductors is used to derive a number of empirical expressions to relate these parameters to the heat of evaporation, the normal density, and the isothermal bulk modulus of these substances in a solid state under normal conditions. The database is obtained using the thermodynamic model proposed earlier.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Multi-component transparent conducting oxides: progress in materials modelling
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36 MATERIALS SCIENCE↗
Phase diagram of the Su-Schrieffer-Heeger-Hubbard model on a square lattice
The Hubbard and Su-Schrieffer-Heeger (SSH) Hamiltonians are iconic models for understanding the qualitative effects of electron-electron and electron-phonon interactions, respectively. In the two-dimensional square lattice Hubbard model at half filling, the on-site Coulomb repulsion U between up and down electrons induces antiferromagnetic (AFM) order and a Mott insulating phase. On the other hand, for the SSH model, there is an AFM phase when the electron-phonon coupling λ is less than a critical value λ c and a bond order wave when λ > λ c . In this Letter, we perform numerical studies on the square lattice optical Su-Schrieffer-Heeger-Hubbard Hamiltonian, which combines both interactions. We use the determinant quantum Monte Carlo method which does not suffer from the fermionic sign problem at half filling. We map out the phase diagram and find that it exhibits a direct first-order transition between an antiferromagnetic phase and a bond-ordered wave as λ increases. Here, the AFM phase is characterized by two different regions. At smaller λ the behavior is similar to that of the pure Hubbard model; the other region, while maintaining long-range AFM order, exhibits larger kinetic energies and double occupancy, i.e., larger quantum fluctuations, similar to the AFM phase found in the pure SSH model.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Pseudospin S = 1 formalism and skyrmion-like excitations in the three-body constrained extended Bose–Hubbard model
We discuss the most prominent and intensively studied S = 1 pseudospin formalism for the extended bosonic Hubbard model (EBHM) with the on-site Hilbert space truncated to the three lowest occupation states n = 0, 1, 2. The EBHM Hamiltonian is a paradigmatic model for the highly topical field of ultracold gases in optical lattices. The generalized non-Heisenberg effective pseudospin Hamiltonian does provide a deep link with a boson system and a physically clear description of “the myriad of phases,” from uniform Mott insulating phases and density waves to two types of superfluids and supersolids. We argue that the 2D pseudospin system is prone to a topological phase separation and focus on several types of unconventional skyrmion-like topological structures in 2D boson systems, which have not been analyzed until now. The structures are characterized by a complicated interplay of insulating and two superfluid phases with a single- boson and two-boson condensation, respectively.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Modeling for calculation of vanadium oxide film composition in reactive-sputtering process
A modified model describing the changing ratio of vanadium to oxide on the target and substrate as a function of oxygen flow is described. Actually, this ratio is extremely sensitive to the deposition conditions during the vanadium oxide (VO{sub x}) reactive magnetron-sputtering process. The method in this article is an extension of a previously presented Berg's model, where only a single stoichiometry compound layer was taken into consideration. This work deals with reactive magnetron sputtering of vanadium oxide films with different oxygen contents from vanadium metal target. The presence of vanadium mixed oxides at both target and substrate surface produced during reactive-sputtering process are included. It shows that the model can be used for the optimization of film composition with respect to oxygen flow in a stable hysteresis-free reactive-sputtering process. A systematic experimental study of deposition rate of VO{sub x} with respect to target ion current was also made. Compared to experimental results, it was verified that the theoretical calculation from modeling is in good agreement with the experimental counterpart.
36 MATERIALS SCIENCE↗
Superfluid, solid, and supersolid phases of dipolar bosons in a quasi-one-dimensional optical lattice
We discuss a model of dipolar bosons trapped in a weakly coupled planar array of one-dimensional tubes. We consider the situation where the dipolar moments are aligned by an external field, and we find a rich phase diagram as a function of the angle of this field exhibiting quantum phase transitions between solid, superfluid, and supersolid phases. In the low energy limit, the model turns out to be identical to one describing quasi-one-dimensional superconductivity in condensed matter systems. This opens the possibility of using bosons as a quantum analog simulator of electronic systems, a scenario arising from the intricate relation between statistics and interactions in quasi-one-dimensional systems.
74 ATOMIC AND MOLECULAR PHYSICS↗
Finite-momentum Bose-Einstein condensates in shaken two-dimensional square optical lattices
We consider ultracold bosons in a two-dimensional square optical lattice described by the Bose-Hubbard model. In addition, an external time-dependent sinusoidal force is applied to the system, which shakes the lattice along one of the diagonals. The effect of the shaking is to renormalize the nearest-neighbor-hopping coefficients, which can be arbitrarily reduced, can vanish, or can even change sign, depending on the shaking parameter. Therefore, it is necessary to account for higher-order-hopping terms, which are renormalized differently by the shaking, and to introduce anisotropy into the problem. We show that the competition between these different hopping terms leads to finite-momentum condensates with a momentum that may be tuned via the strength of the shaking. We calculate the boundaries between the Mott insulator and the different superfluid phases and present the time-of-flight images expected to be observed experimentally. Our results open up possibilities for the realization of bosonic analogs of the Fulde, Ferrel, Larkin, and Ovchinnikov phase describing inhomogeneous superconductivity.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Multiband and nonlinear hopping corrections to the three-dimensional Bose-Fermi-Hubbard model
Recent experiments revealed the importance of higher-band effects for the Mott-insulator(MI)-superfluid transition(SF) of ultracold bosonic atoms or mixtures of bosons and fermions in deep optical lattices [Best et al., Phys. Rev. Lett. 102, 030408 (2009); Will et al., Nature (London) 465, 197 (2010)]. In the present work we derive an effective lowest-band Hamiltonian in three dimensions that generalizes the standard Bose-Fermi-Hubbard model taking these effects as well as nonlinear corrections of the tunneling amplitudes mediated by interspecies interactions into account. It is shown that a correct description of the lattice states in terms of the bare-lattice Wannier functions, rather than approximations such as harmonic-oscillator states, is essential. In contrast to self-consistent approaches based on effective Wannier functions, our approach captures the observed reduction of the superfluid phase for repulsive interspecies interactions.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Nambu-Jona-Lasinio model description of weakly interacting Bose condensate and BEC-BCS crossover in dense QCD-like theories
QCD-like theories possess a positively definite fermion determinant at finite baryon chemical potential {mu}{sub B} and the lattice simulation can be successfully performed. While the chiral perturbation theories are sufficient to describe the Bose condensate at low density, to describe the crossover from Bose-Einstein condensation (BEC) to BCS superfluidity at moderate density we should use some fermionic effective model of QCD, such as the Nambu-Jona-Lasinio model. In this paper, using two-color two-flavor QCD as an example, we examine how the Nambu-Jona-Lasinio model describes the weakly interacting Bose condensate at low density and the BEC-BCS crossover at moderate density. Near the quantum phase transition point {mu}{sub B}=m{sub {pi}} (m{sub {pi}} is the mass of pion/diquark multiplet), the Ginzburg-Landau free energy at the mean-field level can be reduced to the Gross-Pitaevskii free energy describing a weakly repulsive Bose condensate with a diquark-diquark scattering length identical to that predicted by the chiral perturbation theories. The Goldstone mode recovers the Bogoliubov excitation in weakly interacting Bose condensates. The results of in-medium chiral and diquark condensates predicted by chiral perturbation theories are analytically recovered. The BEC-BCS crossover and meson Mott transition at moderate baryon chemical potential as well as the beyond-mean-field corrections are studied. Part of our results can also be applied to real QCD at finite baryon or isospin chemical potential.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Thermodynamics of the three-dimensional Hubbard model: Implications for cooling cold atomic gases in optical lattices
We present a comprehensive study of the thermodynamic properties of the three-dimensional fermionic Hubbard model, with application to cold fermionic atoms subject to an optical lattice and a trapping potential. Our study is focused on the temperature range of current experimental interest. We employ two theoretical methods - dynamical mean-field theory and high-temperature series - and perform comparative benchmarks to delimit their respective range of validity. Special attention is devoted to understand the implications that thermodynamic properties of this system have on cooling. Considering the distribution function of local occupancies in the inhomogeneous lattice, we show that, under adiabatic evolution, the variation of any observable (e.g., temperature) can be conveniently disentangled into two distinct contributions. The first contribution is due to the redistribution of atoms in the trap during the evolution, while the second one comes from the intrinsic change of the observable. Finally, we provide a simplified picture of a recently proposed cooling procedure, based on spatial entropy separation, by applying this method to an idealized model.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Phase Transitions in Quasi-One-Dimensional System with Unconventional Superconductivity
The paper is devoted to a study of superconducting properties of population-imbalanced fermionic mixtures in quasi-one-dimensional optical lattices. The system can be effectively described by the attractive Hubbard model with the Zeeman magnetic field term. We investigated the ground-state phase diagram of the model as a function of the chemical potential and the magnetic field. The ground state of the system exhibits the conventional BCS-type superconductivity as well as the unconventional so-called Fulde-Ferrell-Larkin-Ovchinnikov state, in which the total momentum of Cooper pairs is non-zero. We determine the orders of transitions as well as the behavior of order parameters with a change of the model parameters.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Gravitational vortex mass in a superfluid
Here, we consider superfluid hydrodynamics of two-dimensional Bose-Einstein condensates. Interpreting the curvature of the macroscopic condensate wave function as an effective gravity in such a superfluid universe, we argue for a superfluid equivalence principle: that the gravitational mass of a quantized vortex should be equal to the inertial vortex mass. In this model, gravity and electromagnetism have the same origin and are emergent properties of the superfluid universe, which itself emerges from the underlying collective structure of more elementary particles, such as atoms. The Bose-Einstein condensate is identified as the elusive dark matter of the superfluid universe with vortices and phonons, respectively, corresponding to massive charged particles and massless photons. Implications of this cosmological picture of superfluids to the physics of dense vortex matter are considered.
74 ATOMIC AND MOLECULAR PHYSICS↗
ezAlign: A Tool for Converting Coarse-Grained Molecular Dynamics Structures to Atomistic Resolution for Multiscale Modeling
Soft condensed matter is challenging to study due to the vast time and length scales that are necessary to accurately represent complex systems and capture their underlying physics. Multiscale simulations are necessary to study processes that have disparate time and/or length scales, which abound throughout biology and other complex systems. Herein we present ezAlign, an open-source software for converting coarse-grained molecular dynamics structures to atomistic representation, allowing multiscale modeling of biomolecular systems. The ezAlign v1.1 software package is publicly available for download at github.com/LLNL/ezAlign. Its underlying methodology is based on a simple alignment of an atomistic template molecule, followed by position-restraint energy minimization, which forces the atomistic molecule to adopt a conformation consistent with the coarse-grained molecule. The molecules are then combined, solvated, minimized, and equilibrated with position restraints. Validation of the process was conducted on a pure POPC membrane and compared with other popular methods to construct atomistic membranes. Additional examples, including surfactant self-assembly, membrane proteins, and more complex bacterial and human plasma membrane models, are also presented. By providing these examples, parameter files, code, and an easy-to-follow recipe to add new molecules, this work will aid future multiscale modeling efforts.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Observability of Quantum Criticality and a Continuous Supersolid in Atomic Gases
We analyze the Bose-Hubbard model with a three-body hard-core constraint by mapping the system to a theory of two coupled bosonic degrees of freedom. We find striking features that could be observable in experiments, including a quantum Ising critical point on the transition from atomic to dimer superfluidity at unit filling, and a continuous supersolid phase for strongly bound dimers.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗