Density-functional Theory of Surface Diffusion and Epitaxial Growth of Metals
نویسندگان
چکیده
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic growth parameters can be determined by DFT and how on this basis macroscopic phenomena can be described. To reach the time and length scales of realistic growth conditions, DFT results are complemented by kinetic Monte Carlo simulations.
منابع مشابه
Density Functional Theory of Epitaxial Growth of Metals
This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how DFT can be used to calculate parameters of microscopic processes such as adsorption and su...
متن کاملInvestigating the Complexation of a recently synthesized phenothiazine with Different Metals by Density Functional Theory
In this research, the complexation of a new recently synthesized phenothiazine with 10 different metals was evaluated by Density functional theory. At the first step, the structures of 6,15-diazabenzo[a][1,4]benzothiazino[3,2-c]phenothiazine, cations and their complexes with the mentioned material were optimized geometrically. Then, IR calculations were performed on them to obtain the values of...
متن کاملSurface Tension Prediction of n-Alkanes by a Modified Peng-Robinson Equation of State Using the Density Functional Theory
Through this study, the ability of a modified Peng-Robinson (MPR) equation of state in predicting the surface tension of n-alkanes based on the density functional theory approach was investigated and compared with other studies. The interfacial layer thickness and the density profile were calculated simultaneously at different temperatures from triple point to near critical point using the modi...
متن کاملOn Approximate Stationary Radial Solutions for a Class of Boundary Value Problems Arising in Epitaxial Growth Theory
In this paper, we consider a non-self-adjoint, singular, nonlinear fourth order boundary value problem which arises in the theory of epitaxial growth. It is possible to reduce the fourth order equation to a singular boundary value problem of second order given by w''-1/r w'=w^2/(2r^2 )+1/2 λ r^2. The problem depends on the parameter λ and admits multiple solutions. Therefore, it is difficult to...
متن کاملPlane-wave Pseuclopotential Density Functional Theory periodic Slab Calculations of NO Adsorption on Co(111) Surface
Plane-wave pseudopotential Density Functional Theory (OFT) periodic slab calculations were performed usingthe giteralized gradient approximation (GHA) to investigate the adsorption of nitric oxide(NO) on the (I II)surface of Cu. Copper rface was stimulated using th P 'odic Slab Method consisting of Five atomic Layers.Four different adsorption saes (Atop. Bridge, RCP Hollow, and FCC Hollow) were...
متن کامل