Dipolar molecules in optical lattices

We study the extended Bose-Hubbard model describing an ultracold gas of dipolar molecules in an optical lattice, taking into account all on-site and nearest-neighbor interactions, including occupation-dependent tunneling and pair tunneling terms. Using exact diagonalization and the multiscale entanglement renormalization ansatz, we show that these terms can destroy insulating phases and lead to novel quantum phases. These considerable changes of the phase diagram have to be taken into account in upcoming experiments with dipolar molecules.     

镶嵌正方晶格上Gauss模型的相图

利用等效变换和自旋重标相结合的方法, 研究了镶嵌正方晶格上的Gauss模型. 研究 发现, 该系统可以变换为正方晶格上具有最近邻和次近邻相互作用的Gauss系统, 由此严格求得了镶嵌正方晶格上Gauss模型的临界温度, 得到了该系统的精确相图.     

Different orderings in the narrow-band limit of the extended Hubbard model on the Bethe lattice

We present the exact solution of a system of Fermi particles living on the sites of a Bethe lattice with coordination number z and interacting through on-site U and nearest-neighbor V interactions. This is a physical realization of the extended Hubbard model in the atomic limit. Within the Green’s function and equations of motion formalism, we provide a comprehensive analysis of the model and we study the phase diagram at finite temperature in the whole model’s parameter space, allowing for the on-site and nearest-neighbor interactions to be either repulsive or attractive. We find the existence of critical regions where charge ordering (V > 0) and phase separation (V < 0) are observed. This scenario is endorsed by the study of several thermodynamic quantities.     

Three-sublattice ordering of the SU(3) Heisenberg model of three-flavor fermions on the square and cubic lattices

Combining a semiclassical analysis with exact diagonalizations, we show that the ground state of the SU(3) Heisenberg model on the square lattice develops three-sublattice long-range order. This surprising pattern for a bipartite lattice with only nearest-neighbor interactions is shown to be the consequence of a subtle quantum order-by-disorder mechanism. By contrast, thermal fluctuations favor two-sublattice configurations via entropic selection. These results are shown to extend to the cubic lattice, and experimental implications for the Mott-insulating states of three-flavor fermionic atoms in optical lattices are discussed.     

Rate processes on a square lattice with top and bridge sites for adsorption

Thermal desorption and surface diffusion on a square lattice are analyzed in the framework of the lattice-gas model taking into account top and bridge sites for adsorption (with the difference in the partition functions for frustrated translations on these sites) and the nearest-neighbour and next-nearest-neighbour adsorbate-adsorbate interactions. For physically reasonable sets of parameters, the calculated thermal desorption spectra are rather insensitive with respect to the relative population of top and bridge sites. The same conclusion is applicable to the coverage dependence of the chemical diffusion coefficient. General results and discussion are accompanied by simulation of CO adsorption on Ni(001).     

Modeling of electron-stimulated mobility and disordering of adsorbed particles

The electron-stimulated mobility and the electron-stimulated disordering of adsorbed particles is studied for a two-dimensional lattice gas model on a square lattice using kinetical Monte Carlo simulations. Pairwise nearest-neighbor repulsive interactions are considered which induce c(2 × 2) ordering of the lattice gas at low temperatures around half coverage. Adsorbed particles are allowed to perform thermally activated as well as electron-induced jumps to nearest-neighbor sites. The calculations are performed taking full advantage of the numerical power of a supermassive parallel computer.

It was found that the electron-induced mobility of adatoms causes the complete breakdown of the c(2 × 2) ordering at low temperatures if the fraction of electron-induced jumps exceeds a critical value. The breakdown of the ordering is accompanied by substantial changes of the chemical and tracer surface diffusion coefficients.     

An Analytical Self-consistent Solution for the Free Energy of a 1-D Chain of Atoms Including Anharmonic Effects

The self-consistent method of lattice dynamics (SCLD) is used to obtain an analytical solution for the free energy of a periodic, one-dimensional, mono-atomic chain accounting for fourth-order anharmonic effects. For nearest-neighbor interactions, a closed-form analytical solution is obtained. In the case where more distant interactions are considered, a system of coupled nonlinear algebraic equations is obtained (as in the standard SCLD method) however with the number of equations dramatically reduced. The analytical SCLD solutions are compared with a numerical evaluation of the exact solution for simple cases and with molecular dynamics simulation results for a large system. The advantages of SCLD over methods based on the harmonic approximation are discussed as well as some limitations of the approach.     

Cooperative diffusion in one-dimensional lattice gases

We obtain exact time-power series through 11th order for cooperative diffusion in a one-dimensional lattice gas with nearest-neighbor interactions. In the high-temperature limit (single-site exclusion one) mean field theory is exact and the model is soluble for arbitrary initial conditions. The exact solution is used to recast the time-power series for a general temperature as a series in the appropriate function obtained from the high-temperature limit. We discuss why more conventional methods of extracting power-law exponents for the asymptotic long-time behavior do not work well for this model.     

Phase transitions in two-level model: Exact solution

The exact solution of the problem on electron phase transitions in the deformed lattice in a two-level model of rare-earth compounds electron structure is obtained taking into account the local character of both Coulomb interaction and hybridization of s- and ?-electrons. Thermodynamical characteristics (energy, heat capacity, equation of state) are calculated and the behaviour of valency under pressure is analyzed. Phase transitions are shown continuous everywhere (of the second order) at weak electron-lattice interaction. A comparison with other approximate solutions is carried out. It is shown that going out beyond mean field boundaries as well as the account of excitonic effects in Coulomb interactions allows one to get results close to the exact one.     

Coexisting orders in the quarter-filled Hubbard chain with elastic deformations

The electronic properties of the quarter-filled extended Peierls-Holstein-Hubbard model that includes lattice distortions and molecular deformations are investigated theoretically using the bosonization approach. We predict the existence of a wide variety of charge-elastic phases depending of the values of the Peierls and Holstein couplings. We also study perturbatively the effects of the Peierls deformation in the nearest-neighbor repulsion V, that may be present in real materials where Coulomb interactions depend strongly on the distance. Our results indicate that the phase diagram may change substantially with V when this term is taken into account.     

Phase diagram of the fcc(1 1 0) surfaces with adsorbate-induced missing-row reconstructions

The phase diagram of the fcc(1 1 0) surfaces with missing-row reconstructions induced by adatoms, is calculated by use of the Blume–Emmery–Griffiths model. In the model, we introduce adatom–adatom interactions to determine surface structures and dipole–dipole interactions to describe the effect of zigzag adsorption. The interactions between nearest-neighbor (NN) and next-nearest-neighbor (NNN) rows are considered. The calculation of the temperature versus adatom chemical potential phase diagram is performed using mean-field approximation. It is indicated that if NN and NNN interactions are competitive, there appear either dipole or coverage modulated (incommensurate) phases at high temperatures for a wide range of the interactions.     

A statistical theory of the surface of an anharmonic crystal

We perform a linearization of the transcendental equations for the moments of the single-particle atomic distribution functions of an anharmonic crystal with a surface. The transcendental equations can be derived from the nonlinear integral equations of the nonsymmetrized self-consistent field method. With the help of these equations we consider the relaxation of the lattice of an fcc crystal near its three surfaces and the mean square displacement of the atoms, assuming nearest-neighbor interactions. We discuss effects which result when interactions between nonnearest-neighbors are taken into account and also the application of the method to small cyrstalline particles.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 1, pp. 44–49, January, 1986.     

Adsorption thermodynamics of interacting particles on diffusion-limited aggregates

Grand canonical Monte Carlo simulations have been performed in order to study adsorption thermodynamics of pairwise interacting particles on fractal surfaces. Diffusion-limited aggregates (DLA) have been used as a substrate where interacting particles are adsorbed. In order to obtain aggregates with different morphologies, DLA clusters are generated on different strongly correlated surfaces. Adsorption isotherm, adsorption energy and differential heat of adsorption were calculated for attractive and repulsive nearest-neighbor (NN) lateral interactions. For the case of repulsive couplings and low temperatures, four novel ordered phases has been found in the adsorbate, each one corresponding to the formation of a chessboard-like structure on sites with one, two, three and four NN sites, respectively. The values of coverage at which these ordered phases emerge are not symmetrical around θ=0.5. This is a consequence of the non-equivalence between vacancy and particle in the case of adsorption on fractal structures. The influence of ordered structures on thermodynamic quantities associated to the adsorbed monolayer has been analyzed and discussed in the context of the Lattice-Gas model.     

Thermodynamic properties of the φ4 lattice field theory near the Ising limit

For a d-dimensional φ⁴ lattice field theory consisting of N spins with nearest-neighbor interactions, the partition function is transformed for large bare coupling constant λ into an Ising-like system with additional neighbor interactions. For d = 2 a mean field approximation is then used to estimate the difference in critical temperature between the lattice φ⁴ field theory and its Ising limit (λ = ∞). Expansions are obtained for the susceptibility and specific heat. The critical exponents are shown to be identical to the Ising exponents.     

A set of exactly solvable Ising models with half-odd-integer spin

We present a set of exactly solvable Ising models, with half-odd-integer spin-S on a square-type lattice including a quartic interaction term in the Hamiltonian. The particular properties of the mixed lattice, associated with mixed half-odd-integer spin-(S,1/2) and only nearest-neighbor interaction, allow us to map this system either onto a purely spin-1/2 lattice or onto a purely spin-S lattice. By imposing the condition that the mixed half-odd-integer spin-(S,1/2) lattice must have an exact solution, we found a set of exact solutions that satisfy the free fermion condition of the eight vertex model. The number of solutions for a general half-odd-integer spin-S is given by S+1/2. Therefore we conclude that this transformation is equivalent to a simple spin transformation which is independent of the coordination number.     

Percolation transition in an irreversible-surface reaction model

Monte Carlo simulation studies of percolation transition in a surface reaction model describing the oxidation of carbon mono-oxide on a catalytic surface are presented. The percolation transition for adsorbed oxygen atoms occurs below the poisoning transition where carbon mono-oxide completely covers the surface of the catalyst and takes place for an oxygen coverage of about 0.525 which is close to the percolation transition in an Ising lattice gas with nearest-neighbor attractive interactions. In several respects the oxygen clusters near the percolation threshold resemble those of the Ising lattice gas near its critical point.     

Study of the adsorption of interacting dimers on square lattices by using a cluster-exact approximation

A theoretical approach, based on exact calculation of the partition function on finite rectangular clusters, is introduced to study the adsorption of interacting homonuclear dimers on square lattices. An efficient algorithm allows us to calculate the detailed structure of the configuration space for m=(k×l) clusters with m varying from 8 to 48. The adsorption process has been monitored by following thermodynamic properties such as coverage versus chemical potential, internal energy and specific heat of the adlayer, etc. The analytical results are compared with those in [Surf. Sci. 411 (1998) 294], which were obtained by using Monte Carlo simulation and finite-size scaling techniques. The theoretical adsorption isotherms and phase diagrams (critical temperature versus coverage) for both attractive and repulsive lateral interactions are in good qualitative agreement with the computational data. This agreement between simulated and theoretical results supports the validity of the cluster-exact approximation proposed in this paper.     

Different kinds of discrete breathers in a Sine-Gordon lattice

We study a one-dimensional Sine-Gordon lattice of anharmonic oscillators with cubic and quartic nearest-neighbor interactions, in which discrete breathers can be explicitly constructed by an exact separation of their time and space dependence. DBs can stably exist in the one-dimensional Sine-Gordon lattice no matter whether the nonlinear interaction is cubic or quartic. When a parametric driving term is introduced in the factor multiplying the harmonic part of the on-site potential of the system, we can obtain the stable quasiperiodic discrete breathers and chaotic discrete breathers by changing the amplitude of the driver.     

Periodic, Quasiperiodic and Chaotic Discrete Breathers in a Parametrical Driven Two-Dimensional Discrete Klein-Gordon Lattice

We study a two-dimensional lattice of anharmonic oscillators with only quartic nearest-neighbor interactions, in which discrete breathers can be explicitly constructed by an exact separation of their time and space dependence. DBs can stably exist in the two-dimensional Klein-Gordon lattice with hard on-site potential. When a parametric driving term is introduced in the factor multiplying the harmonic part of the on-site potential of the system, we can obtain the stable quasiperiodic discrete breathers and chaotic discrete breathers by changing the amplitude of the driver.