70 research outputs found
X-ray structure analysis of the InSb ( )-(3 Ă— 3) reconstruction
The (3 Ă— 3) reconstruction of the InSb( ) surface has been analysed using grazing incidence X-ray diffraction. The reconstruction is characterized by hexamers above a complete InSb double-layer centred around an Sb atom. No vacancies are found in the structure as predicted theoretically. The results agree with scanning tunnelling microscopy measurements
ZnSe Heteroepitaxial Growth on Si (100) and GaAs (100)
The early stages of ZnSe heteroepitaxy on Si(100), Si(100):As and GaAs(100) are compared and contrasted, based on results of scanning tunneling microscopy and photoemission spectroscopy. High Se reactivity with the substrate constituents leads to bulk phase formation which is detrimental to heteroepitaxy. As-termination of Si(100) not only passivates the surface, but also provides an ideal buffer for ZnSe overgrowth. Lacking a similar buffer layer, stoichiometric control of the GaAs(100) surface is investigated to find a means for controlled heteroepitaxy
A new type of reconstruction on the InSb() surface determined by grazing incidence X-ray diffraction
The (3Ă—3) reconstruction of the InSb( ) surface has been investigated by grazing incidence X-ray diffraction and scanning tunneling microscopy. The structure is characterized by 6-atom rings on top of a slightly buckled InSb top double layer. Two types of rings have been found, an elliptic ring consisting of 4 In and 2 Sb atoms and a trigonal ring with 3 In and 3 Sb atoms. The bond angles and lengths are consistent with the concept of rehybridization and depolarization which explains the reconstructions of the (111) and (110) surfaces
Electronic Structure of Dangling Bonds in Amorphous Silicon Studied via a Density-Matrix Functional Method
A structural model of hydrogenated amorphous silicon containing an isolated
dangling bond is used to investigate the effects of electron interactions on
the electronic level splittings, localization of charge and spin, and
fluctuations in charge and spin. These properties are calculated with a
recently developed density-matrix correlation-energy functional applied to a
generalized Anderson Hamiltonian, consisting of tight-binding one-electron
terms parametrizing hydrogenated amorphous silicon plus a local interaction
term. The energy level splittings approach an asymptotic value for large values
of the electron-interaction parameter U, and for physically relevant values of
U are in the range 0.3-0.5 eV. The electron spin is highly localized on the
central orbital of the dangling bond while the charge is spread over a larger
region surrounding the dangling bond site. These results are consistent with
known experimental data and previous density-functional calculations. The spin
fluctuations are quite different from those obtained with unrestricted
Hartree-Fock theory.Comment: 6 pages, 6 figures, 1 tabl
The influence of surface stress on the equilibrium shape of strained quantum dots
The equilibrium shapes of InAs quantum dots (i.e., dislocation-free, strained
islands with sizes >= 10,000 atoms) grown on a GaAs (001) substrate are studied
using a hybrid approach which combines density functional theory (DFT)
calculations of microscopic parameters, surface energies, and surface stresses
with elasticity theory for the long-range strain fields and strain relaxations.
In particular we report DFT calculations of the surface stresses and analyze
the influence of the strain on the surface energies of the various facets of
the quantum dot. The surface stresses have been neglected in previous studies.
Furthermore, the influence of edge energies on the island shapes is briefly
discussed. From the knowledge of the equilibrium shape of these islands, we
address the question whether experimentally observed quantum dots correspond to
thermal equilibrium structures or if they are a result of the growth kinetics.Comment: 7 pages, 8 figures, submitted to Phys. Rev. B (February 2, 1998).
Other related publications can be found at
http://www.rz-berlin.mpg.de/th/paper.htm
Photoelasticity of crystalline and amorphous silica from first principles
Based on density-functional perturbation theory we have computed from first
principles the photoelastic tensor of few crystalline phases of silica at
normal conditions and high pressure (quartz, -cristobalite,
-cristobalite) and of models of amorphous silica (containig up to 162
atoms), obtained by quenching from the melt in combined classical and
Car-Parrinello molecular dynamics simulations. The computational framework has
also been checked on the photoelastic tensor of crystalline silicon and MgO as
prototypes of covalent and ionic systems. The agreement with available
experimental data is good.
A phenomenological model suitable to describe the photoelastic properties of
different silica polymorphs is devised by fitting on the ab-initio data.Comment: ten figure
Structure analysis of the Ga-stabilized GaAs(001)-c(8x2) surface at high temperatures
Structure of the Ga-stabilized GaAs(001)-c(8x2) surface has been studied
using rocking-curve analysis of reflection high-energy electron diffraction
(RHEED). The c(8x2) structure emerges at temperatures higher than 600C, but is
unstable with respect to the change to the (2x6)/(3x6) structure at lower
temperatures. Our RHEED rocking-curve analysis at high temperatures revealed
that the c(8x2) surface has the structure which is basically the same as that
recently proposed by Kumpf et al. [Phys. Rev. Lett. 86, 3586 (2001)]. We found
that the surface atomic configurations are locally fluctuated at high
temperatures without disturbing the c(8x2) periodicity.Comment: 14 pages, 4 figures, 1 tabl
Systematic Study of Electron Localization in an Amorphous Semiconductor
We investigate the electronic structure of gap and band tail states in
amorphous silicon. Starting with two 216-atom models of amorphous silicon with
defect concentration close to the experiments, we systematically study the
dependence of electron localization on basis set, density functional and spin
polarization using the first principles density functional code Siesta. We
briefly compare three different schemes for characterizing localization:
information entropy, inverse participation ratio and spatial variance. Our
results show that to accurately describe defect structures within self
consistent density functional theory, a rich basis set is necessary. Our study
revealed that the localization of the wave function associated with the defect
states decreases with larger basis sets and there is some enhancement of
localization from GGA relative to LDA. Spin localization results obtained via
LSDA calculations, are in reasonable agreement with experiment and with
previous LSDA calculations on a-Si:H models.Comment: 16 pages, 11 Postscript figures, To appear in Phys. Rev.
Effect of strain on surface diffusion in semiconductor heteroepitaxy
We present a first-principles analysis of the strain renormalization of the
cation diffusivity on the GaAs(001) surface. For the example of
In/GaAs(001)-c(4x4) it is shown that the binding of In is increased when the
substrate lattice is expanded. The diffusion barrier \Delta E(e) has a
non-monotonic strain dependence with a maximum at compressive strain values (e
0) studied.
We discuss the consequences of spatial variations of both the binding energy
and the diffusion barrier of an adatom caused by the strain field around a
heteroepitaxial island. For a simplified geometry, we evaluate the speed of
growth of two coherently strained islands on the GaAs(001) surface and identify
a growth regime where island sizes tend to equalize during growth due to the
strain dependence of surface diffusion.Comment: 10 pages, 8 figures, LaTeX2e, to appear in Phys. Rev. B (2001). Other
related publications can be found at
http://www.rz-berlin.mpg.de/th/paper.htm
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