Lattice dynamics of the si(111) surface: folding effects in the 2×1 structure

We report a bond-charge-model calculation for Si(111):H(1×1). This configuration may be assumed to represent the “ideal” (1×1) surface, as long as the saturation of the dangling bonds by H atoms produces a slight perturbation of the dynamical matrix. We display also the geometric folding of these dispersion curves into the (2×1) configuration and compare our results to recent He scattering data and “ab initio” calculations. Thus we are in the position to discuss which dynamical features of the 2×1 pattern arise from the mere folding of the (1×1) pattern and which are due to the physical changes produced by the specific reconstruction.     

Surface electronic structure of Ge(001)2 × 1: experiment and theory

Detailed studies of the surface electronic structure of Ge(001)2 × 1 have been performed with angle-resolved photoemission. Five surface structures are identified in the spectra and their initial-energy dispersions E(k_∥) are presented along the [010] direction. Employing the local density approximation and Green's functions, the surface band structure along this direction has been calculated self-consistently for an asymmetric dimer model of the 2 × 1-reconstructed surface. Four of the five experimental surface structures are identified with calculated surface states or resonances, i.e. the dangling-bond state and two different back-bond resonances. Excellent agreement is obtained between the experimental and theoretical dispersions for these surface electronic bands.     

Electron structure and electron dynamics at InSb(111)2×2 semiconductor surface

The conduction band electronic structure and the electron dynamics of the clean InSb(111)2×2 surface have been studied by laser based pump-and-probe photoemission. The results are compared to earlier studies of the InSb(110) surface. It is found that both the energy location and the time dependence of the photoexcited structures are very similar for the two surfaces. This indicates that the dominant part of the photoemission signal in the conduction band region is due to excitations of electrons in the bulk region and that the surface electronic states play a minor role. The fast decay of the excited state, τ∼12 ps, indicates that diffusion of hot electrons into the bulk is an important mechanism. Received: 9 May 2001 / Accepted: 9 July 2002 / Published online: 25 October 2002 RID="*" ID="*"Corresponding author. Fax: +46-0824/913-1, E-mail: gm@matphys.kth.se     

Ab initio study of surface electronic structure of phosphorus donor impurity on Ge(111)-(2×1) surface

We present the results of numerical modeling of the electronic properties of the Ge(111)-(2 × 1) surface in the vicinity of a P donor impurity atom near the surface. We have shown that, in spite of well-established bulk donor impurity energy level position at the very bottom of the conduction band, the surface donor impurity might produce an energy level below the Fermi energy, depending on impurity atom local environment. It has been demonstrated that the impurity located in subsurface atomic layers is visible in scanning tunneling microscopy experiment. The quasi-one-dimensional character of the impurity image observed in scanning tunneling microscopy experiments is confirmed by our computer simulations.     

Simulation of a vacancy defect at the C(111)–2 × 1 surface

The configurations of a vacancy defect on the C(111)–2 × 1 surface, containing atoms with one or two dangling bonds, possessing a high adsorption activity, are calculated. We study the configurations of the vacancy defect at the surface of diamond C(111)–2 × 1 using the semiempirical MNDO method (MOPAC) and the ab initio Hartree–Fock method (PC GAMESS). We calculate the energies of clusters, the orders of atomic bonds, the populations of atomic orbitals, and the localized molecular orbitals.     

Low energy laser photoelectron study of defect states on cleaved Si(111)2 × 1 surfaces

Step-associated surface defect states on good cleaved surfaces of Si(111)2 × 1 have been sensitively observed without a background of valence-band or intrinsic surface-state photoelectrons, by exciting with tunable laser photons below the valence photoemission threshold.     

Atomic and electronic properties of tert-butanol on the Si(001)-(2×1) surface

The atomic and electronic properties of the adsorption of tert-butanol [(CH₃)₃OH] molecule on the Si(001)-(2×1) surface have been studied by using the ab-initio density functional theory (DFT) based on pseudopotential approach. We have found that tert-butanol bonded the Si(001) surface by oxygen atom, cleaving a O–H bond and producing a Si-H bond and tert-butoxy surface species. We have also investigated the influence of chemisorption of tert-butanol on the electronic structure of the clean Si(001)-(2×1) surface. Two occupied surface states situated entirely below the bulk valence band maximum have been identified, which means that the clean Si(001)-(2×1)surface was passivated by the chemisorption of tert-butanol. In order to explain the nature of the surface components we have also plotted the total and partial charge densities at the [`(K)]\bar{K} point of the surface Brillouin zone (SBZ).     

Many-body effects in the Si(111)7×7 reconstructed surface

A two-dimensional Hubbard Hamiltonian is introduced in order to analyse the many-body effects associated with a dangling bond Si(111) 7×7 surface state located at the Fermi energy. Our results indicate that many-body effects can offer an explanation of recently reported experimental data.     

Investigation of the Si(111)-(7 × 7) surface by second-harmonic generation: Oxidation and the effects of surface phosphorus

We have studied the initial stages of oxidation, the temperature dependence of the surface electronic structure, and the effect of phosphorus on oxidation of the Si(111)-(7 × 7) surface using optical second-harmonic generation. We have also observed a (√3 × √3)R30° LEED pattern due to surface reconstruction induced by < 0.5% P on Si(111).     

Ab initio calculation of phonons in bulk HfC and the HfC(001)(1 × 1) surface

Structural, elastic and dynamical properties of the rock-salt HfC have been studied by employing an ab initio pseudopotential method and a linear response scheme, within the generalised gradient approximation. In addition to achieving good agreement with experimental measurements of the phonon dispersion results along the symmetry direction Γ-X, we have presented accurate dispersion results along several other directions in the Brillouin zone. Sharp features in the phonon density of states are ascertained and their origin discussed. This is followed by investigations of the structural, electronic and phonon properties of the HfC(001) surface. The agreement between our surface phonon spectrum and experimental measurements is very good. By analysing the atomic displacement patterns of the zone-centre and zone-edge phonon modes we have determined the energy locations and polarisation characteristics of Fuchs–Kliewer, Wallis, Lucas and Rayleigh modes.     

Structural,electronic and magnetic properties of the Mn-Ni(110) c(2×2) surface alloy

<正>Using first-principles total energy method,we study the structural,the electronic and the magnetic properties of the MnNi(110) c(2×2) surface alloy.Paramagnetic,ferromagnetic,and antiferromagnetic surfaces in the top layer and the second layer are considered.It turns out that the substitutional alloy in the outermost layer with ferromagnetic surface is the most stable in all cases.The buckling of the Mn-Ni(110) c(2×2) surface alloy in the top layer is as large as 0.26 A(1 A=0.1 nm) and the weak rippling is 0.038 A in the third layer,in excellent agreement with experimental results.It is proved that the magnetism of Mn can stabilize this surface alloy.Electronic structures show a large magnetic splitting for the Mn atom,which is slightly higher than that of Mn-Ni(100) c(2×2) surface alloy(3.41 eV) due to the higher magnetic moment.A large magnetic moment for the Mn atom is predicted to be 3.81μB.We suggest the ferromagnetic order of the Mn moments and the ferromagnetic coupling to the Ni substrate,which confirms the experimental results.The magnetism of Mn is identified as the driving force of the large buckling and the work-function change.The comparison with the other magnetic surface alloys is also presented and some trends are predicted.     

Electronic stabilization of the Si(111)5 × 2-Au surface: Pb and Si adatoms

Using scanning tunneling microscopy/spectroscopy (STM/STS), angle resolved photoemission spectroscopy (ARPES) and first-principles density functional theory (DFT), we study the structural and the electronic properties of the Si(111)5 × 2-Au surface decorated with Pb adatoms. The STM topography data reveal that Pb adatoms form a similar superstructure to that observed in the case of Si adatoms on a bare Si(111)5 × 2-Au surface. The DFT calculations show that preferential adsorption sites of Pb atoms are located near the double Au chain. Bias dependent STM topography and spectroscopy together with the DFT calculations allow us to distinguish Pb from Si adatoms. Both the Si and Pb adatoms modify the electronic properties in the same way, which confirms the electronic origin of the stabilization of the surface.     

Ab initio electronic structure of the Ge(111)-(2 × 1) surface in the presence of surface vacancy. Application to STM data analysis

We present the results of ab initio modeling of Ge(111)-(2 × 1) surface in the presence of atomic vacancy in surface bilayer. We showed that simple crystal structure defect affects surface electronic structure to the extent comparable with the influence of doping atom. We demonstrated the strong difference of surface LDOS structure above surface defects of different kind. We have proved that spatial oscillations of LDOS exist around individual surface vacancy in the same tunneling bias range as in case of donor doping atom on Ge(111)-(2 × 1) surface.     

Surface structure of In2O3(111) (1 × 1) determined by density functional theory calculations and low energy electron diffraction

The surface structure of In₂O₃(111) has been investigated by dynamical analysis of low energy electron diffraction data, in conjunction with first principles calculations using density functional theory. The experimental data set consisted of eight independent beams whose intensities were measured for incident energies in the range between 25 eV and 250 eV. In fitting the experimental data it was essential to treat the radii of In and O spheres as variable parameters: following this procedure a final Pendry R factor of 0.31 was obtained. The LEED results are compatible with the calculations and both analyses suggest that the surface structure involves only small vertical relaxations in the outermost of the {[O^2?]₁₂^24?[In³⁺]₁₆⁴⁸⁺[O^2?]₁₂^24?} quadrupolar units that define the (111) surface. The ab initio slab calculations also confirm that lateral relaxations not considered in fitting the experimental data are of very minor importance.     

Structural, electronic and magnetic properties of the Mnben Ni(110) c(2×2) surface alloy

Using first-principles total energy method, we study the structural, the electronic and the magnetic properties of the MnNi(110) c(2×2) surface alloy. Paramagnetic, ferromagnetic, and antiferromagnetic surfaces in the top layer and the second layer are considered. It turns out that the substitutional alloy in the outermost layer with ferromagnetic surface is the most stable in all cases. The buckling of the Mn–Ni(110) c(2×2) surface alloy in the top layer is as large as 0.26á(1á=0.1 n13) and the weak rippling is 0.038 AA in the third layer, in excellent agreement with experimental results. It is proved that the magnetism of Mn can stabilize this surface alloy. Electronic structures show a large magnetic splitting for the Mn atom, which is slightly higher than that of Mn–Ni(100) c(2×2) surface alloy (3.41 eV) due to the higher magnetic moment. A large magnetic moment for the Mn atom is predicted to be 3.81 μ_B. We suggest the ferromagnetic order of the Mn moments and the ferromagnetic coupling to the Ni substrate, which confirms the experimental results. The magnetism of Mn is identified as the driving force of the large buckling and the work-function change. The comparison with the other magnetic surface alloys is also presented and some trends are predicted.     

Diffusion of Au atoms and (5×2) phase formation on the Si(111) (7×7) surface

In this article we investigate the complex 1D mesoscopic model of adatom diffusion and the evolution of an ordered phase on the substrate surface. The analysis of the theoretical model is compared with the experimental results of the spreading of Au adatoms on Si(111)-(7×7) surface. The steady state solutions and their stability conditions are determined within the concept of the traveling-wave solution. It is shown that the formation of the ordered phase (5×2) and the difference in the diffusion of Au on (7×7) and on (5×2) structure results in a sharp edge of diffusion front which corresponds to the coverage of a saturated (5×2) phase. This edge moves linearly in time and α can be determined by experiment. The system of model equations enables the damped waves solution or temporary evolution of two steps.