Diffusivity of Ga and Al adatoms on GaAs(001)

The diffusivity of Ga and Al adatoms on the (2x4) reconstructed GaAs(001) surface are evaluated using detailed ab initio total energy calculations of the potential energy surface together with transition state theory. A strong diffusion anisotropy is found, with the direction of fastest diffusion being parallel to the surface As-dimer orientation. In contrast to previous calculations we identify a short--bridge position between the two As atoms of a surface dimer as the adsorption site for Al and Ga adatoms.Comment: 4 pages, 1 figures, to appear in "The Physics of Semiconductors

Doppler effects on velocity spectra observed by MST radars

Recently, wind data from mesophere-stratosphere-troposphere (MST) radars have been used to study the spectra of gravity waves in the atmosphere (Scheffler and Liu, 1985; VanZandt et al., 1985). Since MST radar measures the line-of-sight Doppler velocities, it senses the components of the wave-associated velocities along its beam directions. These components are related through the polarization relations which depend on the frequency and wave number of the wave. Therfore, the radar-observed velocity spectrum will be different from the original gravity-wave spectrum. Their relationship depends on the frequency and wave number of the wave as well as the propagation geometry. This relation can be used to interpret the observed data. It can also be used to test the assumption of gravity-wave spectrum (Scheffler and Liu, 1985). In deriving this relation, the background atmosphere has been assumed to be motionless. Obviously, the Doppler shift due to the background wind will change the shape of the gravity-wave power spectrum as well as its relation with the radar-observed spectrum. Here, researcher's investigate these changes

Gravity-wave spectra in the atmosphere observed by MST radar, part 4.2B

A universal spectrum of atmospheric buoyancy waves is proposed based on data from radiosonde, Doppler navigation, not-wire anemometer and Jimsphere balloon. The possible existence of such a universal spectrum clearly will have significant impact on several areas in the study of the middle atmosphere dynamics such as the parameterization of sub-grid scale gravity waves in global circulation models; the transport of trace constituents and heat in the middle atmosphere, etc. Therefore, it is important to examine more global wind data with temporal and spatial resolutions suitable for the investigation of the wave spectra. Mesosphere-stratosphere-troposphere (MST) radar observations offer an excellent opportunity for such studies. It is important to realize that radar measures the line-of-sight velocity which, in general, contains the combination of the vertical and horizontal components of the wave-associated particle velocity. Starting from a general oblique radar observation configuration, applying the dispersion relation for the gravity waves, the spectrum for the observed fluctuations in the line-of-sight gravity-wave spectrum is investigated through a filter function. The consequence of the filter function on data analysis is discussed

Insightful classification of crystal structures using deep learning

Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a crucial first step for materials characterization and analytics. Current methods require a user-specified threshold, and are unable to detect average symmetries for defective structures. Here, we propose a machine-learning-based approach to automatically classify structures by crystal symmetry. First, we represent crystals by calculating a diffraction image, then construct a deep-learning neural-network model for classification. Our approach is able to correctly classify a dataset comprising more than 100 000 simulated crystal structures, including heavily defective ones. The internal operations of the neural network are unraveled through attentive response maps, demonstrating that it uses the same landmarks a materials scientist would use, although never explicitly instructed to do so. Our study paves the way for crystal-structure recognition of - possibly noisy and incomplete - three-dimensional structural data in big-data materials science.Comment: Nature Communications, in press (2018

Quantum size effect in Pb(100) films: the role of symmetry and implication for film growth

We show from density-functional calculations that Pb(100) thin films exhibit quantum size effect with a bilayer periodicity in film energies, film relaxations, and work functions, which originate from different symmetry of the stacking geometry of odd and even layer films. The bilayer periodicity of the film energy is argued to survive on a semiconductor substrate, which should allow the growth of ``magically'' thick even-layer Pb(100) films. Furthermore, it is found that the quantum well states in a simple metal film can be classified into $\sigma$-bonded and $\pi$-bonded states, which quantize independently

On how good DFT exchange-correlation functionals are for H bonds in small water clusters: Benchmarks approaching the complete basis set limit

The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second order Moeller Plesset perturbation theory (MP2). Errors from basis set incompleteness have been minimized in both the MP2 reference data and the DFT calculations, thus enabling a consistent systematic evaluation of the true performance of the tested functionals. Among all the functionals considered, the hybrid X3LYP and PBE0 functionals offer the best performance and among the non-hybrid GGA functionals mPWLYP and PBE1W perform the best. The popular BLYP and B3LYP functionals consistently underbind and PBE and PW91 display rather variable performance with cluster size.Comment: 9 pages including 4 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.htm

Concentration of Vacancies at Metal Oxide Surfaces: Case Study of MgO (100)

We investigate effects of doping on formation energy and concentration of oxygen vacancies at a metal oxide surface, using MgO (100) as an example. Our approach employs density-functional theory, where the performance of the exchange-correlation functional is carefully analyzed, and the functional is chosen according to a fundamental condition on DFT ionization energies. The approach is further validated by CCSD(T) calculations for embedded clusters. We demonstrate that the concentration of oxygen vacancies at a doped oxide surface is largely determined by formation of a macroscopically extended space charge region