9 research outputs found
Structural, electronic, and dynamical properties of amorphous gallium arsenide: a comparison between two topological models
We present a detailed study of the effect of local chemical ordering on the
structural, electronic, and dynamical properties of amorphous gallium arsenide.
Using the recently-proposed ``activation-relaxation technique'' and empirical
potentials, we have constructed two 216-atom tetrahedral continuous random
networks with different topological properties, which were further relaxed
using tight-binding molecular dynamics. The first network corresponds to the
traditional, amorphous, Polk-type, network, randomly decorated with Ga and As
atoms. The second is an amorphous structure with a minimum of wrong (homopolar)
bonds, and therefore a minimum of odd-membered atomic rings, and thus
corresponds to the Connell-Temkin model. By comparing the structural,
electronic, and dynamical properties of these two models, we show that the
Connell-Temkin network is energetically favored over Polk, but that most
properties are little affected by the differences in topology. We conclude that
most indirect experimental evidence for the presence (or absence) of wrong
bonds is much weaker than previously believed and that only direct structural
measurements, i.e., of such quantities as partial radial distribution
functions, can provide quantitative information on these defects in a-GaAs.Comment: 10 pages, 7 ps figures with eps
Topology of amorphous tetrahedral semiconductors on intermediate lengthscales
Using the recently-proposed ``activation-relaxation technique'' for
optimizing complex structures, we develop a structural model appropriate to
a-GaAs which is almost free of odd-membered rings, i.e., wrong bonds, and
possesses an almost perfect coordination of four. The model is found to be
superior to structures obtained from much more computer-intensive tight-binding
or quantum molecular-dynamics simulations. For the elemental system a-Si, where
wrong bonds do not exist, the cost in elastic energy for removing odd-membered
rings is such that the traditional continuous-random network is appropriate.
Our study thus provides, for the first time, direct information on the nature
of intermediate-range topology in amorphous tetrahedral semiconductors.Comment: 4 pages, Latex and 2 postscript figure
Structural study of an amorphous NiZr2 alloy by anomalous wide angle X-ray scattering and Reverse Monte Carlo simulations
The local atomic structure of an amorphous NiZr2 alloy was investigated using
the anomalous wide-angle x-ray scattering (AWAXS), differential anomalous
scattering (DAS) and reverse Monte Carlo (RMC) simulations techniques. The
AWAXS measurements were performed at eight different incident photon energies,
including some close to the Ni and Zr K edges. From the measurements eight
total structure factor S(K,E) were derived. Using the AWAXS data four
differential structure factors DSFi(K,Em,En) were derived, two about the Ni and
Zr edges. The partial structure factors SNi-Ni(K), SNi-Zr(K) and SZr-Zr(K) were
estimated by using two different methods. First, the S(K,E) and DSFi(K,Em,En)
factors were combined and used in a matrix inversion process. Second, three
S(K,E) factors were used as input data in the RMC technique. The coordination
numbers and interatomic distances for the first neighbors extracted from the
partial structure factors obtained by these two methods show a good agreement.
By using the three-dimensional structure derived from the RMC simulations, the
bond-angle distributions were calculated and they suggest the presence of
distorted triangular-faced polyhedral units in the amorphous NiZr2 structure.
We have used the Warren chemical short-range order parameter to evaluate the
chemical short-range order for the amorphous NiZr2 alloy and for the NiZr2
compound. The calculated values show that the chemical short-range order found
in these two materials is similar to that found in a solid solution.Comment: Submitted to Phys. Rev. B, 8 figure
INVESTIGATION OF THE L NEAR-EDGE STRUCTURE IN CRYSTALLINE AND AMORPHOUS GaAs
Une étude comparée des spectres de photoabsorption au voisinage des seuils L3 de As et de Ga dans GaAs amorphe et cristallisé a montré que seuls les états s du Ga sont présents dans le bas de la bande de conduction. Le désordre n'induit pas de mélange sensible des états de As et de Ga au voisinage du seuil.A comparative study of the photoabsorption spectra near the As and Ga L3 edges in amorphous and crystalline GaAs has shown that only Ga s-states are found at the bottom of the conduction band. Disorder does not induce noticeable admixture of As and Ga states close to the band edge