Related papers: Pressure-induced two-step spin crossover in double…
Similarities between fragile glasses and spin glasses (SG) suggest the study of frustrated spin model to understand the complex dynamics of glasses above the glass transition. We consider a frustrated spin model with Ising spins and s-state…
Motivated by the experimental study of Tayebi et al. [Nature Mater. 11, 1074 (2012)] on phase separation of stacked multi-component lipid bilayers, we propose a model composed of stacked two-dimensional Ising spins. We study both its static…
In spin-crossover materials, the volume of a molecule changes depending on whether it is in the high-spin (HS) or low-spin (LS) state. This change causes distortion of the lattice. Elastic interactions among these distortions play an…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
The two-dimensional Ising model with nearest-neighbor ferromagnetic and long-range dipolar interactions exhibits a rich phase diagram. The presence of the dipolar interaction changes the ferromagnetic ground state expected for the pure…
The microscopic model of semi-crystalline polymer in high-elastic state is proposed. The model is based on the assumption that, below the melting temperature, the semi-crystalline polymer comprises crystal nuclei connected by stretched…
Rapidly developing science and technology demand new materials with versatile and promising properties for practical applications. In this context, pseudo-octahedral iron(II) spin crossover (SCO) complexes are particularly appealing - not…
Spin crossover materials contain metal ions that can access two spin-states: one low-spin (LS), the other high-spin (HS). We propose that frustrated elastic interactions can give rise to spin-state ices -- phases of matter without…
Using Wang-Landau sampling with suitable Monte Carlo trial moves (pull moves and bond-rebridging moves combined) we have determined the density of states and thermodynamic properties for a short sequence of the HP protein model. For free…
The pressure-dependent evolution of the spin crossover (SCO) transition has garnered significant interest due to its connection to the giant barocaloric effect (BCE) near room temperature. Pressure alters both the molecular and solid-state…
We study phase transitions and the nature of order in a class of classical generalized $O(N)$ nonlinear $\sigma$-models (NLS) constructed by minimally coupling pure NLS with additional degrees of freedom in the form of (i) Ising…
Within the framework of a realistic multi-band p-d-model, we derived an effective Hamiltonian to describe the exchange interaction effects near the spin crossover in magnetic Mott-Hubbard insulators under pressure. It is shown that…
We study transport properties of the half-filled two-dimensional (2D) Hubbard model with spatially varying interactions, where a pattern of interacting and non-interacting sites is formed. We use Determinantal Quantum Monte Carlo method to…
Experimental results on the metal-insulator transitions and the anomalous properties of strongly interacting two-dimensional electron systems are reviewed and critically analyzed. Special attention is given to recent results for the…
The $2d$ Hubbard model with nearest-neighbour hopping on the square lattice and an average of one electron per site is known to undergo an extended crossover from metallic to insulating behavior driven by proliferating antiferromagnetic…
Unusual metallic states involving breakdown of the standard Fermi-liquid picture of long-lived quasiparticles in well-defined band states emerge at low temperatures near correlation-driven Mott transitions. Prominent examples are…
The stability of high vs. low spin states of transition metal complexes has been interpreted by ligand field theory, which is a perturbation theory of the electron-electron interaction. The present first principles calculation of a series…
It has previously been pointed out that the coexistence of infinite-range and short-range interactions causes a system to have a phase transition of the mean-field universality class, in which the cluster size is finite even at the critical…
Two phenomena have been recently observed in high-mobility Si MOS structures: (1) strong enhancement of the metallic conduction at low temperatures, T < 2K, and (2) the scaling behavior of the temperature and electric field dependences of…
Continuum models of plasticity fail to capture the richness of microstructural evolution because the continuum is a homogeneous construction. The present study shows that an alternative way is available at the mesoscale in the form of truly…