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1.
P. Kratzer E. Penev M. Scheffler 《Applied Physics A: Materials Science & Processing》2002,75(1):79-88
We demonstrate how first-principles calculations using density-functional theory (DFT) can be applied to gain insight into
the molecular processes that rule the physics of materials processing. Specifically, we study the molecular beam epitaxy (MBE)
of arsenic compound semiconductors. For homoepitaxy of GaAs on GaAs (001), a growth model is presented that builds on results
of DFT calculations for molecular processes on the β2-reconstructed GaAs (001) surface, including adsorption, desorption,
surface diffusion, and nucleation. Kinetic Monte Carlo simulations on the basis of the calculated energetics enable us to
model MBE growth of GaAs from beams of Ga and As2 in atomistic detail. The simulations show that island nucleation is controlled by the reaction of As2 molecules with Ga adatoms on the surface. The analysis reveals that the scaling laws of standard nucleation theory for the
island density as a function of growth temperature are not applicable to GaAs epitaxy. We also discuss heteroepitaxy of InAs
on GaAs (001), and report first-principles DFT calculations for In diffusion on the strained GaAs substrate. In particular,
we address the effect of heteroepitaxial strain on the growth kinetics of coherently strained InAs islands. The strain field
around an island is found to cause a slowing down of material transport from the substrate towards the island, and thus helps
to achieve more homogeneous island sizes.
Received: 2 May 2001 / Accepted: 23 July 2001 / Published online: 3 April 2002 相似文献
2.
All-electron full-potential linearized augmented plane-wave calculations of the surface energy, work function, and interlayer spacings of close-packed metal surfaces are presented, in particular, for the free-electron-like metal surfaces, Mg(0 0 0 1) and Al(1 1 1), and for the transition metal surfaces, Ti(0 0 0 1), Cu(1 1 1), Pd(1 1 1), and Pt(1 1 1). We investigate the convergence of the surface energy as a function of the number of layers in the slab, using the Cu(1 1 1) surface as an example. The results show that the surface energy, as obtained using total energies of the slab and bulk from separate calculations, converges well with respect to the number of layers in the slab. Obviously, it is necessary that bulk and surface calculations are performed with the same high accuracy. Furthermore, we discuss the performance of the local-density and generalized gradient approximations for the exchange-correlation functional in describing the various surface properties. 相似文献
3.
Werner Schulze und Manfred Scheffler 《Fresenius' Journal of Analytical Chemistry》1967,226(5):395-401
Zusammenfassung Um Material zur Deutung des Mechanismus der Sorption von Sr2+-Ionen an Eisen(III)-hydroxid zu gewinnen, werden Meßreihen mitgeteilt, in denen die pH-Abhängigkeit der Sorption sowie deren Beeinflussung bei Fällung mit verschiedenen Basen (NaOH, Ammoniak, Trimethylamin, Benzylamin) untersucht wird. Aus den charakteristischen Unterschieden der Sorptionskurven muß gefolgert werden, daß die Art der Base für die Sorption eine wichtige Rolle spielt.
Summary The sorption of Sr2+ ions on iron(III) hydroxide was studied as a function of the pH, of the precipitating reagent (NaOH, ammonium hydroxide, benzylamine, trimethylamine), of the temperature and of the total concentration.The curves of the relative sorption vs. pH are found to show characteristic differences which have to be explained in a detailed theory of the mechanism.相似文献
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If the centered and normalized partial sums of an i.i.d. sequence of random variables converge in distribution to a nondegenerate limit then we say that this sequence belongs to the domain of attraction of the necessarily stable limit. If we consider only the partial sums which terminate atk
n
wherek
n+1
ck
n
then the sequence belongs to the domain of semistable attraction of the necessarily semistable limit. In this paper, we consider the case where the limiting distribution is nonnormal. We obtain a series representation for the partial sums which converges almost surely. This representation is based on the order statistics, and utilizes the Poisson process. Almost sure convergence is a useful technical device, as we illustrate with a number of applications.This research was supported by a research scholarship from the Deutsche Forschungsgemeinschaft (DFG). 相似文献