First-principles study of the temperature-pressure phase diagram of BaTiO3

We investigate the temperature-pressure phase diagram of BaTiO3 using a first-principles effective-Hamiltonian approach. We find that the zero-point motion of the ions affects the form of the phase diagram dramatically. Specifically, when the zero-point fluctuations are included in the calculations, all the polar (tetragonal, orthorhombic, and rhombohedral) phases of BaTiO3 survive down to 0 K, while only the rhombohedral phase does otherwise. This behavior results from a practical equivalence between thermal and quantum fluctuations. Our work confirms the essential correctness of the phase diagram proposed by Ishidate et al. [Phys. Rev. Lett. 78, 2397 (1997)]].     

Phase diagram of carbon dioxide: update and challenges

We present the phase diagram of carbon dioxide with the most recent finding of coesite-like carbon dioxide, a missing analog to SiO₂, address several controversies on phase VII and phase IV in terms of the phase metastabilities and thermal path-dependent phase transitions, and discuss the implications to the generalized phase diagram of simple molecular solids.     

The kinetic spin-1 Blume-Capel model with Glauber dynamic

We study the dynamic phase transitions (DPT), within a mean-field approach, in the kinetic spin-1 Blume-Capel model by using the Glauber-type stochastic dynamics. The nature of the transition is characterized by investigating the behavior of the thermal variation of the dynamic order parameter and the Lyapunov exponent. The phase diagram is constructed in the temperatures (T) and single-ion anisotropy amplitude (D) plane. Our results predict first-order transitions at low temperature and large anisotropy strengths, which correspond in the phase diagram to the existence of a nonequilibrium tricritical point (TCP). We compare our results with the equilibrium phase diagram.     

Phase diagram of spin-1 bosons on one-dimensional lattices

Spinor Bose condensates loaded in optical lattices have a rich phase diagram characterized by different magnetic order. Here we apply the density matrix renormalization group to accurately determine the phase diagram for spin-1 bosons loaded on a one-dimensional lattice. The Mott lobes present an even or odd asymmetry associated to the boson filling. We show that for odd fillings the insulating phase is always in a dimerized state. The results obtained in this work are also relevant for the determination of the ground state phase diagram of the S = 1 Heisenberg model with biquadratic interaction.     

Stochastic ballistic annihilation and coalescence

We study a class of stochastic ballistic annihilation and coalescence models with a binary velocity distribution in one dimension. We obtain an exact solution for the density which reveals a universal phase diagram for the asymptotic density decay. By universal we mean that all models in the class are described by a single phase diagram spanned by two reduced parameters. The phase diagram reveals four regimes, two of which contain the previously studied cases of ballistic annihilation. The two new phases are a direct consequence of the stochasticity. The solution is obtained through a matrix product approach and builds on properties of a q-deformed harmonic oscillator algebra.     

Two-Dimensional Oriented Self-Avoiding Walks with Parallel Contacts

Two closely related models of oriented self-avoiding walks (OSAWs) on a square lattice are studied. We use the pruned-enriched Rosenbluth method to determine numerically the phase diagram. Both models have three phases: a tight-spiral phase in which the binding of parallel steps dominates, a collapsed phase when the binding of antiparallel steps dominates, and a free (open coil) phase. We show that the system features a first-order phase transition from the free phase to the tight-spiral phase, while both other transitions are continuous. The location of the phases is determined accurately. We also study turning numbers and gamma exponents in various regions of the phase diagram.     

Functional renormalization group analysis of the half-filled one-dimensional extended Hubbard model

We study the phase diagram of the half-filled one-dimensional extended Hubbard model at weak coupling using a novel functional renormalization group (FRG) approach. The FRG method includes in a systematic manner the effects of the scattering processes involving electrons away from the Fermi points. Our results confirm the existence of a finite region of bond charge density wave, also known as a "bond order wave" near U=2V and clarify why earlier g-ology calculations have not found this phase. We argue that this is an example in which formally irrelevant corrections change the topology of the phase diagram. Whenever marginal terms lead to an accidental symmetry, this generalized FRG method may be crucial to characterize the phase diagram accurately.     

Nematic-smectic-A-smectic-C multicritical point: An alternative model

A new Landau-type phenomenological free-energy function to describe the nematic-smectic-A transition, smectic-A-smectic-C transition and nematic-smectic-C transition is proposed. The influence of pressure on the these phase transitions is discussed by varying the coupling between various order parameters. The phase diagram of the thermodynamic parameters is studied and a possible nematic-smectic-A-smectic-C bicritical point is predicted. We present a detailed analysis of the different phases that can occur and analyze the question under which conditions a bicritical point is observed in the phase diagram. The obtained topology of the pressure-temperature phase diagram is consistent with experimental results.     

Quantum phase transition in spin glasses with multi-spin interactions

We examine the phase diagram of the p-interaction spin glass model in a transverse field. We consider a spherical version of the model and compare with results obtained in the Ising case. The analysis of the spherical model, with and without quantization, reveals a phase diagram very similar to that obtained in the Ising case. In particular, using the static approximation, reentrance is observed at low temperatures in both the quantum spherical and Ising models. This is an artifact of the approximation and disappears when the imaginary time dependence of the order parameter is taken into account. The resulting phase diagram is checked by accurate numerical investigation of the phase boundaries.     

Phase diagram and phase transitions of the adsorbate system S/Ru(0001): a Monte Carlo study of a lattice gas model

We investigate the phase diagram and the critical properties of the adsorbate system sulphur/ruthenium(0001) in the coverage region 0 < Θ < 1/3 using Monte Carlo simulations of a lattice gas model on a triangular lattice. From experiments it is known that for low coverages an island phase appears in the phase diagram of this system at low temperatures. To capture this feature we include in our lattice gas model a weak third neighbour attraction in addition to the repulsive first and second neighbour forces. The phase diagram obtained from simulations of this model is in very good agreement with the experimental phase diagram. The critical properties of the lattice gas model are found to be compatible with the results of experiments on the system sulphur/ruthenium(0001). Finer details of the phase diagram, e. g. the location of tricritical points, which may be difficult to assess experimentally will also be discussed.     

Finite-temperature phase diagram of hard-core bosons in two dimensions

We determine the finite-temperature phase diagram of the square lattice hard-core boson Hubbard model with nearest neighbor repulsion using quantum Monte Carlo simulations. This model is equivalent to an anisotropic spin-1/2 XXZ model in a magnetic field. We present the rich phase diagram with a first order transition between a solid and superfluid phase, instead of a previously conjectured supersolid and a tricritical end point to phase separation. Unusual reentrant behavior with ordering upon increasing the temperature is found, similar to the Pomeranchuk effect in 3He.     

Phase diagram of trivalent and pentavalent patchy particles

We compute the equilibrium phase diagram of two simple models for patchy particles with three and five patches in a very broad range of pressure and temperature. The phase diagram presents low-density crystal structures which compete with the fluid phase. The phase diagram of the five-patch model shows re-entrant melting, in analogy with the previously studied four-patch case, a metastable gas-liquid critical point and a stable, high-density liquid. The three-patch model shows a stable gas-liquid critical point and, in the region of temperatures where equilibration is numerically feasible, a stable liquid phase, suggesting the possibility that in this small valence model the liquid retains its thermodynamic stability down to the vanishing range limit.     

Lifshitz tricritical point and its relation to the FFLO superconducting state

We study the phase diagram of spatially inhomogeneous Fulde–Ferrell–Larkin–Ovchinnikov (FFLO) superconducting state using the Ginzburg–Landau (GL) free energy, derived from the microscopic Hamiltonian of the system, and notice that it has a very clear Lifshitz tricritical point. We find the specific heat jumps abruptly near the first-order line in the emergent phase diagram which is very similar to the recent experimental observation in layered organic superconductor. Comparison with experimental data allows us to obtain quantitative relations between the parameters of phenomenological free energy. The region of the phase diagram where the specific heat jumps can be probed by doing a dynamical analysis of the free energy.     

Variable nanoparticle-cell adhesion strength regulates cellular uptake

In receptor-mediated endocytosis, cells exercise biochemical control over the mechanics of adhesion to engulf foreign particles, featuring a variable adhesion strength. Here we present a thermodynamic model with which we elucidate that the variable adhesion strength critically governs the cellular uptake, yielding an uptake phase diagram in the space of ligand density and particle size. We identify from the diagram an endocytosed phase with markedly high uptake, encompassed by a lower and an upper phase boundary that are set, respectively, by the enthalpic and entropic limits of the adhesion strength. The phase diagram may provide useful guidance to the rational design of nanoparticle-based therapeutic and diagnostic agents.     

Lattice orientations of driven vortex matter in amorphous MoGe films

We have investigated the lattice orientation of driven vortex matter in amorphous MoGe films. Mode locking experiments in the flux flow state reveal that in addition to the theoretically predicted lattice orientation parallel to the flow direction also the perpendicular orientation occurs. Mapping out the orientations in a phase diagram, the perpendicular orientation is found to dominate the phase diagram covering a wide field and temperature range. Scanning tunneling microscopy images of the vortex lattice frozen from the flux flow state confirm the switching between parallel and perpendicular orientations in the phase diagram. The effect is possibly caused by the influence of the sample edge.     

A Model with Darwinian Dynamics on a Rugged Landscape

We discuss the population dynamics with selection and random diffusion, keeping the total population constant, in a fitness landscape associated with Constraint Satisfaction, a paradigm for difficult optimization problems. We obtain a phase diagram in terms of the size of the population and the diffusion rate, with a glass phase inside which the dynamics keeps searching for better configurations, and outside which deleterious ‘mutations’ spoil the performance. The phase diagram is analogous to that of dense active matter in terms of temperature and drive.

     

A mean field study of theZ(2) spin-gauge system

We study theZ(2) spin-gauge system in four dimensions using the mean field expansion. We do calculations in both the temporal and the unitary gauges. The two calculations are in good agreement with each other over a large region of the phase diagram and the predicted diagram compares well with the diagram found by Monte Carlo simulation.     

Generic phase diagram of active polar films

We study theoretically the phase diagram of compressible active polar gels such as the actin network of eukaryotic cells. Using generalized hydrodynamics equations, we perform a linear stability analysis of the uniform states in the case of an infinite bidimensional active gel to obtain the dynamic phase diagram of active polar films. We predict, in particular, modulated flowing phases and a macroscopic phase separation at high activity. This qualitatively accounts for experimental observations of various active systems, such as actomyosin gels, microtubules and kinesins in vitro solutions, or swimming bacterial colonies.     

一维扩展离子Hubbard模型的相图研究

应用密度矩阵重整化群方法, 研究了存在交错离子势Δ时一维半满扩展Hubbard模型的相图. 通过计算关联函数、结构因子、位置算符等方法, 描绘了从Mott绝缘体-键有序绝缘体-Band 绝缘体的特性并给出了精确的相边界. 研究发现: 中间的键有序绝缘体相在相图中占据了很小的一部分区域, 当存在离子势Δ的情况下, 这个区域将会有所增大; 而当相互作用足够强时, 这个中间相消失. 给出了离子Hubbard模型(最近邻电子-电子相互作用V=0)的相图.