X-ray structure analysis of the InSb ( )-(3 × 3) reconstruction

The (3 × 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 (3×3) 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

Ellipsometric detection of transitional surface structures on decapped GaAs(001)

Structural and optical properties of MBE-grown GaAs(001) surface have been studied by reflection high-energy electron diffraction and single-wavelength ellipsometry under dynamic conditions of ramp heating after desorption of passivating As-cap-layer with and without As4 beam applied to the surface. For a number metastable reconstruction transitions a clear correlation is stablished between diffraction and optical data. Boundary lines for transitional superstructures are determined as a function of As flux and corresponding activation energies are estimated. For the first time it is shown ellipsometrically that optical response of the surface is drastically different for transitions of the order->order and order->disorder type.Comment: 6 pages, 6 figures Keywords: GaAs, surface reconstructions, ellipsometr

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

First Principles Calculations of Fe on GaAs (100)

We have calculated from first principles the electronic structure of 0.5 monolayer upto 5 monolayer thick Fe layers on top of a GaAs (100) surface. We find the Fe magnetic moment to be determined by the Fe-As distance. As segregates to the top of the Fe film, whereas Ga most likely is found within the Fe film. Moreover, we find an asymmetric in-plane contraction of our unit-cell along with an expansion perpendicular to the surface. We predict the number of Fe 3d-holes to increase with increasing Fe thickness on $p$-doped GaAs.Comment: 9 pages, 14 figures, submitted to PR

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.

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