相关论文: First-principles statistical mechanics approach to…
We develop a fully microscopic, statistical mechanics approach to study phase transitions in Ising systems with competing interactions at different scales. Our aim is to consider orientational and positional order parameters in a unified…
Using first-principles density functional theory, we investigate the dynamical properties of the room-temperature $P2_1/n$ and ground-state $P2_1/c$ phases of WO$_3$. As a preliminary step, we assess the validity of various standard and…
A reliable description of surfaces structures in a reactive environment is crucial to understand materials functions. We present a first-principles theory of replica-exchange grand-canonical-ensemble molecular dynamics (REGC-MD) and apply…
We have mapped the molecular-atomic transition in liquid hydrogen using first principles molecular dynamics. We predict that a molecular phase with short-range orientational order exists at pressures above 100 GPa. The presence of this…
We propose a method to prepare a sample of fermionic atoms in a three-dimensional (3D) optical lattice at unprecedentedly low temperatures and uniform filling factors. The process involves adiabatic loading of atoms into multiple energy…
In this work we have analyzed the adsorption-desorption kinetics in the framework of the lattice gas model. We have shown that the coefficients representing the transition probabilities must be carefully chosen even when they fulfill the…
Mean field analysis of the effective interfacial Hamiltonian shows that with increasing temperature the adsorption on a periodically corrugated substrate can proceed in two steps: first, there is the filling transition in which the…
The hard square lattice gas model on a square lattice is known to undergo a continuous phase transition from a low density fluid-like phase to high density phase with columnar or smectic order. We estimate the critical activity $z_c$ by…
A conserved lattice gas with random neighbor hopping of active particles is introduced which exhibits a continuous phase transition from an active state to an absorbing non-active state. Since the randomness of the particle hopping breaks…
We propose a self-consistent model taking into account variations in adsorption properties of the adsorbent surface in the process of adsorption--desorption of molecules of gas on it. We introduce a dimensionless coupling parameter that…
We present Monte Carlo simulations of a three-state lattice gas, half-filled with two types of particles which attract one another, irrespective of their identities. A bias drives the two particle species in opposite directions,…
We present an ab initio investigation of the interaction between methane, its dehydrogenated forms and the cerium oxide surface. In particular, the stoichiometric CeO2(111) surface and the one with oxygen vacancies are considered. We study…
We examine the adiabatic preparation of crystalline phases of Rydberg excitations in a one-dimensional lattice gas by frequency sweep of the excitation laser, as proposed by Pohl et al. [Phys. Rev. Lett. 104, 043002 (2010)] and recently…
We explore the effect of spatiotemporally varying substrate temperature profiles on the dynamics and resulting reaction rate enhancement for the catalytic oxidation of CO on Pt(110). The catalytic surface is "addressed" by a focused laser…
We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic'…
We have applied a double decoupled localized level Anderson-Newns Hamiltonian to the analysis of surface effects upon the ionized fraction $\mathcal{R}_{+}$ of sputtered atoms from a metal surface. Electronic excitations, induced in the…
We investigate the dissociation of O2 on Pb(111) surface using first-principles calculations. It is found that in a practical high-vacuum environment, the adsorption of molecular O2 takes place on clean Pb surfaces only at low temperatures…
An analysis of the random lattice gas in the annealed limit is presented. The statistical mechanics of disordered lattice systems is briefly reviewed. For the case of the lattice gas with an arbitrary uniform interaction potential and…
A two-dimensional half-filled lattice gas model with nearest-neighbor attractive interaction is studied where particles are coupled to two thermal baths at different temperatures $T_1$ and $T_2$. The hopping of particles is governed by the…
Based on first principles density functional theory calculations we explored energetics of oxygen reduction reaction over pristine and nitrogen-doped graphene with different amounts of nitrogen doping. The process of oxygen reduction…