相关论文: First-principles statistical mechanics approach to…
The oxidation of the Pd(100) surface at oxygen pressures in the 10^-6 to 10^3 mbar range and temperatures up to 1000 K has been studied in-situ by surface x-ray diffraction (SXRD). The results provide direct structural information on the…
The nested sampling algorithm has been shown to be a general method for calculating the pressure-temperature-composition phase diagrams of materials. While the previous implementation used single-particle Monte Carlo moves, these are…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
Heterogenous reactions typically consist of multiple elementary steps and their rate coefficients are of fundamental importance in elucidating the mechanisms and micro-kinetics of these processes. Transition-state theory (TST) for…
Studying the series expansion of the thermodynamic potential for the hard-core N3 lattice-gas model, we provide evidence for a first-order phase-transition with a finite jump in density and entropy, in agreement with numerical transfer…
In this paper we have considered a simple lattice gas model of chemisorbed monolayer which allows for the harmonic fluctuations of the bond length between the adsorbate atom and the surface site. The model also involves a short-ranged…
We study the thermodynamics of clean structures composed of superconductor (S) and ferromagnet (F) layers and consisting of one or more SFS junctions. We use fully self consistent numerical methods to compute the condensation free energies…
We discuss a reaction-diffusion model in one dimension subjected to an external driving force. Each lattice site may be occupied by at most one particle. The particles hop with asymmetric rates (the sum of which is one) to the right or left…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
This article is divided into two parts. In the first part, we study the hierarchical phenomenon of metastability in low-temperature lattice models in the most general setting. Given an abstract dynamical system governed by a Hamiltonian…
We propose a method to probe the nature of phase transitions in lattice QCD at finite temperature and density, which is based on the investigation of an effective potential as a function of the average plaquette. We analyze data obtained in…
We study finite-temperature properties of ultracold four-component mixtures of alkaline-earth-like atoms in optical lattices that can be effectively described by the two-band spin-$1/2$ Hubbard model including the Hund's exchange coupling…
In this paper we apply the method of Lagrangian descriptors to explore the geometrical structures in phase space that govern the dynamics of dissipative systems. We demonstrate through many classical examples taken from the nonlinear…
Atomic metallic hydrogen has been produced in the laboratory at high pressure and low temperature, prompting further investigations of its different properties. However, purely experimental approaches are infeasible because of the extreme…
Atomic oxygen in its first excited singlet state, O(1 D), is an important species in the photochemistry of several planetary atmospheres and has been predicted to be a potentially important reactive species on interstellar ices. Here, we…
To explore the electronic structure of the first aromatic superconductor, potassium-doped solid picene which has been recently discovered by Mitsuhashi et al with the transition temperatures $T_c=7 - 20$ K, we have obtained a…
The structure of the Cu(110) surface is studied at high temperatures using a combination of lattice-gas Monte Carlo and molecular dynamics methods with identical many-atom interactions derived from the effective medium theory. The…
A forthcoming challenge in ultracold lattice gases is the simulation of quantum magnetism. That involves both the preparation of the lattice atomic gas in the desired spin state and the probing of the state. Here we demonstrate how a…
A simple solid-on-solid model of adsorbate-induced faceting is studied by using a modified Wang-Landau method. The phase diagram for this system is constructed by computing the density of states in a special two-dimensional energy space. A…
Transport and magnetic studies of PbTaSe$_2$ under pressure suggest existence of two superconducting phases with the low temperature phase boundary at $\sim 0.25$ GPa that is defined by a very sharp, first order, phase transition. The first…