相关论文: Dynamic Simulation of Structural Phase Transitions…

Magnetic phase transitions have been explored in a superlattice formed by stacking monolayers of $\rm LaTiO_{3}$ and $\rm LaVO_{3}$ alternately, using ab-initio density functional theory (DFT) and Monte-Carlo (MC) simulations. DFT derived…

We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…

We investigate the phase diagram of two-component fermions in the BCS-BEC crossover. Using functional renormalization group equations we calculate the effect of quantum fluctuations on the fermionic self-energy parametrized by a…

We use Monte Carlo and molecular dynamics simulation to study a magnetic tip-sample interaction. Our interest is to understand the mechanism of heat dissipation when the forces involved in the system are magnetic in essence. We consider a…

Intercalation and stacking order modulation are two active ways in manipulating the interlayer interaction of transition metal dichalcogenides (TMDCs), which lead to a variety of emergent phases and allow for engineering material…

The ground-state phase diagram of the spin-one-half Falicov-Kimball model (FKM) is studied in the one dimension using small-cluster exact-diagonalization calculations. The resultant exact solutions are used to examine possibilities for…

We construct two spin models on lattices (both two and three-dimensional) to study the capability of quantum computational power as a function of temperature and the system parameter. There exists a finite region in the phase diagram such…

We establish a relation between the Raman response function in the $B_{1g}$ channel and the electronic contribution to the nematic susceptibility within the spin-driven approach to electron nematicity of the iron based superconductors. The…

This report deals with phase transition in Bond Fluctuation Model (BFM) of a linear homo polymer on a two dimensional square lattice. Each monomer occupies a unit cell of four lattice sites. The condition that a lattice site can at best be…

FeCrAs displays an unusual electrical response that is neither metallic in character nor divergent at low temperatures, as expected for an insulating response, and therefore it has been termed a "nonmetal-metal". We carried out neutron…

A model of a ladder of Josephson junctions in a magnetic field is considered. The topological features of the zero-temperature phase diagram, as a function of charging energy and small deviations from commensurability of the vortex lattice,…

We present an ab initio quantum theory of the finite temperature magnetism of iron and nickel. A recently developed technique which combines dynamical mean-field theory with realistic electronic structure methods, successfully describes the…

The efficient coupling between lattice degrees of freedom and spin degrees of freedom in magnetic materials can be used for refrigeration and energy conversion. This coupling is enhanced in materials exhibiting the giant magnetocaloric…

An investigation of possibilities for superconductivity mediated by spin fluctuations in some elementary metals is motivated by the recent discovery of superconductivity in the hcp high-pressure phase of iron. The electronic structure, the…

Multistep dynamical phase transition from the locked to the running state of atoms in response to a dc external force is studied by MD simulations of the generalized Frenkel-Kontorova model in the underdamped limit. We show that the…

The dynamic phase transitions have been studied, within a mean-field approach, in the kinetic spin-1 Ising model Hamiltonian with arbitrary bilinear and biquadratic pair interactions in the presence of a time varying (sinusoidal) magnetic…

We discuss the use of the magnetic force theorem (MFT) using different reference states upon which the perturbative approach is based. Using a disordered local moment (DLM) state one finds goo d Curie (or Ne\'el) temperatures, and good…

We carry out strain-controlled in-situ compression experiments of micron-sized tungsten (W) micropillars in the temperature range 300-900 K, together with simulations of three-dimensional discrete dislocation dynamics (DDD) at the same…

We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…

Both theoretical and experimental results for the dynamics of photoexcited electrons at surfaces of Cu and the ferromagnetic transition metals Fe, Co, and Ni are presented. A model for the dynamics of excited electrons is developed, which…