相关论文: Phase Diagram for a model of Spin-Crossover in Mol…

Spin crossover molecules have recently emerged as a family of compounds potentially useful for implementing molecular spintronics devices. The calculations of the electronic properties of such molecules is a formidable theoretical challenge…

Phase diagrams and hysteresis loops were obtained by Monte Carlo simulations and a mean-field method for a simplified model of a spin-crossover material with a two-step transition between the high-spin and low-spin states. This model is a…

In spin crossover materials, an abrupt phase transition between a low spin state and a high spin state can be driven by temperature, pressure or by light irradiation. Of a special relevance are Fe(II) based coordination polymers where, in…

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…

Materials with spin-crossover (SCO) properties hold great potentials in information storage and therefore have received a lot of concerns in the recent decades. The hysteresis phenomena accompanying SCO is attributed to the intermolecular…

Spin-crossover compounds, which are characterized by magnetic ions showing low-spin and high-spin states at thermally accessible energies, are ubiquitous in nature. We here focus on the effect of an exchange interaction on the collective…

Phase transitions in the three-dimensional diluted Ising antiferromagnet in an applied magnetic field are analyzed numerically. It is found that random magnetic field in a system with spin concentration below a certain threshold induces a…

Photo-induced switching from the low-spin state to the high-spin state is studied in a model of spin-crossover materials, in which long-range interactions are induced by elastic distortions due to different molecular sizes the two spin…

The transport properties at finite temperature of crystalline organic semiconductors are investigated, within the Su-Schrieffer-Heeger model, by combining exact diagonalization technique, Monte Carlo approaches, and maximum entropy method.…

One-dimensional model of a system where first-order phase transition occurs is examined in the present paper. It is shown that basic properties of the phenomenon, such as a well defined temperature of transition, are caused both by…

We present a Monte Carlo study of the finite temperature properties of an extended Hubbard-Peierls model describing one dimensional $\pi$-conjugated polymers. The model incorporates electron-phonon and hyperfine interaction and it is solved…

Pressure-induced phase transitions of spin-crossover materials were simulated by a Monte Carlo simulation in the constant pressure ensemble for the first time. Here, as the origin of the cooperative interaction, we adopt elastic interaction…

The collective properties of spin-crossover chains are studied. Spin-crossover compounds contain ions with a low-spin ground state and low lying high-spin excited states and are of interest for molecular memory applications. Some of them…

Phase transitions in a classical Heisenberg spin model of a chiral helimagnet with the Dzyaloshinskii--Moriya (DM) interaction in three dimensions are numerically studied. By using the event-chain Monte Carlo algorithm recently developed…

Simple elastic models of spin-crossover compounds are known empirically to exhibit classical critical behavior. We demonstrate how the long-ranged interactions responsible for this behavior arise naturally upon integrating out mechanical…

The electronic origin of a large resistance change in nanoscale junctions incorporating spin crossover molecules is demonstrated theoretically by using a combination of density functional theory and the non-equilibrium Green's functions…

We present a theoretical model of spin transitions in stacks of molecular layers. Our model captures the already established physics of these systems (thermal hysteretic transitions and crossovers) and suggests a way towards in situ control…

A review of the present state of investigations of the pseudospin-electron model (PEM), which is used in the theory of strongly correlated electron systems, is given. The model is used to describe the systems with the locally anharmonic…

Mean-field approximation is often used to explore the qualitative behaviour of phase transitions in classical spin models before employing computationally costly methods such as the Monte-Carlo techniques. We implement a 'lattice…

We present phase diagrams, free-energy landscapes, and order-parameter distributions for a model spin-crossover material with a two-step transition between the high-spin and low-spin states (a square-lattice Ising model with…