Related papers: Theory of self-diffusion in GaAs
Using SIEST-ART, a combination of the local-basis \textit{ab-initio} program SIESTA and the activation-relaxation technique (ART nouveau) we study the diffusion mechanisms of the gallium vacancy in GaAs. Vacancies are found to diffuse to…
The self-diffusion coefficient of a granular gas in the homogeneous cooling state is analyzed near the shearing instability. Using mode-coupling theory, it is shown that the coefficient diverges logarithmically as the instability is…
The low symmetry of monoclinic $\beta$-Ga$_2$O$_3$ leads to elaborate intrinsic defects, such as Ga vacancies split amongst multiple lattice sites. These defects contribute to fast, anisotropic Ga diffusion, yet their complexity makes it…
We report a first-principles study of vacancy-induced self-diffusion in crystalline silicon. Starting form a fully relaxed configuration with a neutral vacancy, we proceed to search for local diffusion paths. The diffusion of the vacancy…
We use ab initio static relaxation methods and semi-empirical molecular-dynamics simulations to investigate the energetics and dynamics of the diffusion of adatoms, dimers, and vacancies on Cu(100). It is found that the dynamical energy…
A comprehensive analysis is presented for the diffusivity of oxygen defects and oxygen self-diffusion in ThO$-2$. The migration energy and diffusivity of oxygen defects with nominal charges have been investigated using density functional…
The self-diffusion constant D is expressed in terms of transitions among the local minima of the potential (inherent structure, IS) and their correlations. The formulae are evaluated and tested against simulation in the supercooled,…
The free energies of vacancy pair formation and migration in MgO were computed via molecular dynamics using free-energy integrations and a non-empirical ionic model with no adjustable parameters. The intrinsic diffusion constant for MgO was…
We have simulated the dynamics of a 2D gas of hard needles by event-oriented molecular dynamics. Various quantities namely translational and rotational diffusion constants and intermediate self scattering function have been explored and…
The model of spatial-temporal distribution of point defects in a three-layer stressed nanoheterosystem GaAs/In$_x$Ga$_{1 - x}$As/GaAs considering the self-assembled deformation-diffusion interaction is constructed. Within the framework of…
Understanding and predicting the dominant diffusion processes in Cr2O3 is essential to its optimization for anti-corrosion coatings, spintronics, and other applications. Despite significant theoretical effort in modeling defect mediated…
Determining the types and concentrations of vacancies present in intentionally doped GaN is a notoriously difficult and long-debated problem. Here we use an unconventional approach, based on thermal transport modeling, to determine the…
We report here a reexamination of the static properties of vacancies in GaAs by means of first-principles density-functional calculations using localized basis sets. Our calculated formation energies yields results that are in good…
An impact of particles' roughness on the self-diffusion coefficient in granular gases is investigated. For a simplified collision model where the normal and tangential restitution coefficients are assumed to be constant we develop an…
The probability distribution of the entropy production for the effusion of an ideal gas between two compartments is calculated explicitly. The fluctuation theorem is verified. The analytic results are in good agreement with numerical data…
Self-similar solutions of the coherent diffusion equation are derived and measured. The set of real similarity solutions is generalized by the introduction of a nonuniform phase surface, based on the elegant Gaussian modes of optical…
Processes of diffusion of As and P atoms in InP and InAs, and atomic and energy structure of group-V vacancies and interstitial P and As atoms in InP and InAs have been investigated using density functional theory. Formation energies of…
We study dynamical heterogeneity and glassy dynamics in a kinetically constrained lattice gas model which has both translational and rotational degrees of freedom. We find that the rotational diffusion constant tracks the structural…
The self-diffusion phenomenon in a two-dimensional dusty plasma at extremely strong (effective) magnetic fields is studied experimentally and by means of molecular dynamics simulations. In the experiment the high magnetic field is…
We perform Brownian dynamics simulations for studying the self-diffusion in two-dimensional (2D) dusty plasma liquids, in terms of both mean-square displacement and velocity autocorrelation function (VAF). Super-diffusion of charged dust…