相关论文: Exploring the mechanism of phase transitions betwe…
Phase diagrams for multi-component systems represent crucial information for understanding and designing materials but are very time consuming to assess experimentally. Computational modeling plays an increasingly important role in this…
Cofactor Conditions (CCs) are geometric compatibility conditions mathematically derived from the crystallographic theory of martensitic phase transformation. The CCs guarantee compatible interfaces between the austenite and the parallelled…
We numerically investigate the nature of the phase transition of the XY model in the heptagonal lattice with the negative curvature, in comparison to other interaction structures such as a flat two-dimensional (2D) square lattice and a…
Translationally invariant flatband Hamiltonians with interactions lead to a many-body localization transition. Our models are obtained from single particle lattices hosting a mix of flat and dispersive bands, and equipped with fine-tuned…
We consider the Ising model on the two-dimensional square lattice where on each horizontal line, called "layer", the interaction is given by a ferromagnetic Kac potential with coupling strength $J_\gamma(x,y)=\gamma J(\gamma(x-y))$, where…
We study the ground state (GS) and the phase transition in a hexagonal-close-packed lattice with both XY and Ising models by using extensive Monte Carlo simulation. We suppose the in-plane interaction $J_1$ and inter-plane interaction…
We consider two-dimensional systems of point particles located on rectangular lattices and interacting via pairwise potentials. The goal of this paper is to investigate the phase transitions (and their nature) at fixed density for the…
We solve a very general two-channel fermion-boson model describing charge transport within some background medium by means of a refined pseudo-site density matrix renormalization group (DMRG) technique. Performing a careful finite-size…
The relation between three-dimensional lattice structure and magnetism in correlated electron systems is explored for face centered cubic (FCC), body centered cubic (BCC), and simple cubic (SC) lattices. In particular, we question which…
We study the topological phase transitions induced by Coulomb engineering in three triangular-lattice Hubbard models $AB_2$, $AC_3$ and $B_2C_3$, each of which consists of two types of magnetic atoms with opposite magnetic moments. The…
We determine the zero temeperature phase diagram of excitons in the symmetric transition-metal dichalcogenide tri-layer heterosctructure WSe2/MoSe2/WSe2. First principle calculations reveal two distinct types of interlayer excitonic states,…
During phase transitions certain properties of a material change, such as composition field and lattice-symmetry distortions. These changes are typically coupled, and affect the microstructures that form in materials. Here, we propose a 2D…
The ground-state of two-dimensional (2D) systems of classical particles interacting pairwisely by the generalized Lennard-Jones potential is studied. Taking the surface area per particle $A$ as a free parameter and restricting oneself to…
A simple model for the angular dependent interaction between C_60 molecules in face centered cubic lattice is proposed and analyzed by use of the rigorous bifurcation approach. The quantitative results for the orientational phase transition…
We propose a structural path for the icosahedra <-> fcc transition in clusters and demonstrate the transition in Pb_13 by ab initio molecular-dynamics simulation. The proposed path can be described by using only two variables. The energy…
It is difficult to derive the solid--fluid transition from microscopic models. We introduce particle systems whose potentials do not decay with distance and calculate their partition function exactly using a method similar to that for…
The traditional picture of solid-solid phase transformations assumes an ordered parent phase transforms into an ordered daughter phase via a single unique pathway. Zirconium and its prototypical phase transition from hexagonal close-packed…
We trace with unprecedented numerical accuracy the phase diagram of the Gaussian-core model, a classical system of point particles interacting via a Gaussian-shaped, purely repulsive potential. This model, which provides a reliable…
The model of a strongly correlated system in which periodically spaced Anderson-Hubbard centers are introduced into narrow-band metal is considered. Besides the interactions between localized magnetic moments and strong on-site Coulomb…
The rapid progress in quantum technology enables the implementation of artificial many-body systems with correlated photons and polaritons. A multiconnected Jaynes-Cummings (MCJC) lattice can be constructed by connecting qubits and cavities…