New adatom model for Si(11) 7X7 and Si(111)Ge 5X5 reconstructed surfaces

A new adatom model differing from the conventional model by a reconstruction of the substrate is proposed. The new adatom structure provides an explanation for the 7x7 and 5x5 size of the unit cells seen on annealed Si(111) and Si(111)-Ge surfaces, respectively. The model is consistent with structural information from vacuum-tunneling microscopy. It also provides simple explanations for stacking-fault-type features expected from Rutherford backscattering experiments and for similarities in the LEED and photoemission spectra of 2x1 and 7x7 surfaces

Vacancy in silicon revisited: structure and pressure effects

FAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULOCNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOThe structure of the single vacancy in silicon. one of the most common point defects and an important mediator of atomic diffusion, is examined through extensive first principles calculations. We find a hitherto unexpected result, namely that there exist two distinct distortions associated with the vacancy with essentially identical formation energies at zero pressure. The two distortions are distinguished by their different relaxations, volumes of formation, and :formation enthalpies. We discuss how, at finite pressure, one of the two distortions should become dominant, and suggest experimental tests of this effect.The structure of the single vacancy in silicon, one of the most common point defects and an important mediator of atomic diffusion, is examined through extensive first principles calculations. We find a hitherto unexpected result, namely that there exist two distinct distortions associated with the vacancy with essentially identical formation energies at zero pressure. The two distortions are distinguished by their different relaxations, volumes of formation, and formation enthalpies. We discuss how, at finite pressure, one of the two distortions should become dominant, and suggest experimental tests of this effect.811020882091FAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULOCNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOFAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULOCNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOSem informaçãoSem informaçãoWe thank Professor M. J. Aziz for useful discussions throughout this work and helpful comments on the manuscript. A. A. wishes to thank Harvard University for its hospitality during the course of this work, and to acknowledge partial support from the Brazilian funding agencies Fundo de Apoio ao Ensino e à Pesquisa (FAEP/UNICAMP), Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP), and Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq). Computer calculations were performed at the facilities of the Centro Nacional de Processamento de Alto Desempenho em São Paulo (CENAPAD-SP). The work at Harvard University was supported the Materials Science and Engineering Center, which is funded by the National Science Foundation

Magnetic anisotropy of vicinal (001) fcc Co films: role of crystal splitting and structure relaxation in step-decoration effect

The uniaxial in-plane magnetic anisotropy (UIP-MA) constant is calculated for a single step on the (001) surface of fcc Co($N$) films. The calculations are done for both an undecorated step and the step decorated with one or more, up to 7, Cu wires. Our objective is to explain the mechanisms by which the decoration decreases the UIP-MA constant, which is the effect observed experimentally for ultrathin Co films deposited on vicinal (001) Cu surfaces and can lead to reorientation of magnetization within the film plane. Theoretical calculations performed with a realistic tight-binding model show that the step decoration changes the UIP-MA constant significantly only if the splitting between the on-site energies of various $d$-orbitals is included for atoms located near the step edge. The local relaxation of atomic structure around the step is also shown to have a significant effect on the shift of the UIP-MA constant. The influence of these two relevant factors is analyzed further by examining individual contributions to the UIP-MA constant from atoms around the step. The magnitude of the obtained UIP-MA shift agrees well with experimental data. It is also found that an additional shift due to possible charge transfer between Cu and Co atoms is very small.Comment: 12 pages,9 figures, RevTeX, submitted to Physical Review B version 3: additions to content version 2: minor correction

Realistic Tight Binding Model for the Electronic Structure of II-VI Semiconductors

We analyze the electronic structure of group II-VI semiconductors obtained within LMTO approach in order to arrive at a realistic and minimal tight binding model, parameterized to provide an accurate description of both valence and conduction bands. It is shown that a nearest-neighbor $sp^3d^5$ model is fairly sufficient to describe to a large extent the electronic structure of these systems over a wide energy range, obviating the use of any fictitious $s^*$ orbital. The obtained hopping parameters obey the universal scaling law proposed by Harrison, ensuring transferability to other systems. Furthermore, we show that certain subtle features in the bonding of these compounds require the inclusion of anion-anion interactions in addition to the nearest-neighbor cation-anion interactions.Comment: 9 pages, 9 figure

Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors

Using first-principles electronic structure calculations we identify the anion vacancies in II-VI and chalcopyrite Cu-III-VI2 semiconductors as a class of intrinsic defects that can exhibit metastable behavior. Specifically, we predict persistent electron photoconductivity (n-type PPC) caused by the oxygen vacancy VO in n-ZnO, and persistent hole photoconductivity (p-type PPC) caused by the Se vacancy VSe in p-CuInSe2 and p-CuGaSe2. We find that VSe in the chalcopyrite materials is amphoteric having two "negative-U" like transitions, i.e. a double-donor transition e(2+/0) close to the valence band and a double-acceptor transition e(0/2-) closer to the conduction band. We introduce a classification scheme that distinguishes two types of defects (e.g., donors): type-alpha, which have a defect-localized-state (DLS) in the gap, and type-beta, which have a resonant DLS within the host bands (e.g., conduction band). In the latter case, the introduced carriers (e.g., electrons) relax to the band edge where they can occupy a perturbed-host-state (PHS). Type alpha is non-conducting, whereas type beta is conducting. We identify the neutral anion vacancy as type-alpha and the doubly positively charged vacancy as type-beta. We suggest that illumination changes the charge state of the anion vacancy and leads to a crossover between alpha- and beta-type behavior, resulting in metastability and PPC. In CuInSe2, the metastable behavior of VSe is carried over to the (VSe-VCu) complex, which we identify as the physical origin of PPC observed experimentally. We explain previous puzzling experimental results in ZnO and CuInSe2 in the light of this model.Comment: submitted to Phys. Rev.

Probing the potential landscape inside a two-dimensional electron-gas

We report direct observations of the scattering potentials in a two-dimensional electron-gas using electron-beam diffaction-experiments. The diffracting objects are local density-fluctuations caused by the spatial and charge-state distribution of the donors in the GaAs-(Al,Ga)As heterostructures. The scatterers can be manipulated externally by sample illumination, or by cooling the sample down under depleted conditions.Comment: 4 pages, 4 figure

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

Coupled-barrier diffusion: the case of oxygen in silicon

Oxygen migration in silicon corresponds to an apparently simple jump between neighboring bridge sites. Yet, extensive theoretical calculations have so far produced conflicting results and have failed to provide a satisfactory account of the observed $2.5$ eV activation energy. We report a comprehensive set of first-principles calculations that demonstrate that the seemingly simple oxygen jump is actually a complex process involving coupled barriers and can be properly described quantitatively in terms of an energy hypersurface with a ``saddle ridge'' and an activation energy of $\sim 2.5$ eV. Earlier calculations correspond to different points or lines on this hypersurface.Comment: 4 Figures available upon request. Accepted for publication in Phys. Rev. Let

First-principles study of As interstitials in GaAs: Convergence, relaxation, and formation energy

Convergence of density-functional supercell calculations for defect formation energies, charge transition levels, localized defect state properties, and defect atomic structure and relaxation is investigated using the arsenic split interstitial in GaAs as an example. Supercells containing up to 217 atoms and a variety of {\bf k}-space sampling schemes are considered. It is shown that a good description of the localized defect state dispersion and charge state transition levels requires at least a 217-atom supercell, although the defect structure and atomic relaxations can be well converged in a 65-atom cell. Formation energies are calculated for the As split interstitial, Ga vacancy, and As antisite defects in GaAs, taking into account the dependence upon chemical potential and Fermi energy. It is found that equilibrium concentrations of As interstitials will be much lower than equilibrium concentrations of As antisites in As-rich, $n$-type or semi-insulating GaAs.Comment: 10 pages, 5 figure

Inhibited Al diffusion and growth roughening on Ga-coated Al (100)

Ab initio calculations indicate that the ground state for Ga adsorption on Al (100) is on-surface with local unit coverage. On Ga-coated Al (100), the bridge diffusion barrier for Al is large, but the Al$\rightarrow$Ga {\it exchange barrier is zero}: the ensuing incorporation of randomly deposited Al's into the Ga overlayer realizes a percolation network, efficiently recoated by Ga atoms. Based on calculated energetics, we predict rough surface growth at all temperatures; modeling the growth by a random deposition model with partial relaxation, we find a power-law divergent roughness $w\sim t^{\,0.07\pm0.02}$.Comment: 4 pages RevTeX-twocolumn, no figures. to appear in Phys. Rev. Lett., July 199