相关论文: Simulation of thermodynamic properties of magnetic…

We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…

We have performed realistic atomistic simulations at finite temperatures using Monte Carlo and atomistic spin dynamics simulations incorporating quantum (Bose-Einstein) statistics. The description is much improved at low temperatures…

We investigate the contributions of finite-temperature magnetic fluctuations to the thermodynamic properties of bcc Fe as a function of pressure. First, we apply a tight-binding total-energy model parameterized to first-principles…

The magnetic and surface properties of some transition metals have been investigated within the tight-binding approximation, including Coulomb correlations. These surface properties are calculated after applying a charge neutrality rule…

We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…

The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…

Atomistic spin model simulations are immensely useful in determining temperature dependent magnetic prop- erties, but are known to give the incorrect dependence of the magnetization on temperature compared to exper- iment owing to their…

Using finite-temperature determinantal quantum Monte Carlo simulations, we examine the thermodynamic properties of the extended Hubbard model on the half-filled square lattice in the Slater regime at intermediate coupling. We consider both…

The magnetic properties of a material are determined by a subtle balance between the various interactions at play, a fact that makes the design of new magnets a daunting task. High-throughput electronic structure theory may help to explore…

Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…

Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…

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…

We describe a self consistent magnetic tight-binding theory based in an expansion of the Hohenberg-Kohn density functional to second order, about a non spin polarised reference density. We show how a first order expansion about a density…

We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…

Thermally assisted magnetic writing is an important technology utilizing temperature dependent magnetic properties to enable orientation of a magnetic data storage medium. Using an atomistic spin model we study non-equilibrium field cooled…

Iron nanoparticles are among the most promising low-dimensional materials in terms of applications. This particularity is attributable to the magnetic properties of these nanoparticles, which exhibit different allotropes as a function of…

Thin nanomagnetic rings have generated interest for fundamental studies of magnetization reversal and also for their potential in various applications, particularly as magnetic memories. They are a rare example of a geometry in which an…

Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…

In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…

Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to…