Electronic properties of TiC(100) and polar TiC(111) surfaces

The energy bands of films of TiC have been calculated using the linear-combination-of-atomic-orbitals method with parameters obtained by a fit to the bulk band structure. The Madelung potentials and charge redistribution have been determined self-consistently. For the neutral TiC(100) surface, the density of states (DOS) is similar to that of the bulk. For the non-neutral Ti-covered TiC(111) surface, Ti 3d-derived surface states appear around the Fermi energy E_F. The long-range electric field produced by the polar surfaces is screened by the charge redistribution, and the polar surfaces are stabilized. Characteristic features of TiC(111) compared to other surfaces of TiC are attributed to the high surface DOS at E_F.     

Electronic structure of the Cu(111) surface

Self-consistent electronic structure calculations are reported on bulk Cu, and 3- and 5-layer Cu films. These yield a size insensitive work function, φ = 5.0±.1 eV, and a surface energy of 0.75 eV, in agreement with experiment. Good size convergence of the film potential permits the construction of a self-consistent potential for an 11-layer Cu(111) film, whose spectral properties we studied. A prominent p-like surface band was found within 0.1 eV of experiment, serving as a check on the surface potential.     

AES and PYS studies of the polar GaAs(111) as surface after thermal cleaning in ultrahigh vacuum

Auger Electron Spectroscopy (AES) and Photoemission Yield Spectroscopy (PYS) have been used in the investigations of elemental composition and electronic properties of the polar GaAs-(111) As surface after thermal cleaning by electron bombardment heating at 770 K in an ultrahigh vacuum of 10⁻⁷ Pa. The surface concentration of As was 0.01 ML which corresponds to the (1 × 1) and weak (3 × 3) atomic structure, whereas the work function and absolute band bending were 4.05 ± 0.02 eV and −0.21 ± 0.04 eV, respectively. Moreover, two filled electronic surface state bands localized in the band gap below the Fermi level EF and in the upper part of the valence band were observed which have been described as the dangling-bond surface state and back-bond surface state bands, respectively.     

Electronic properties of cesium ultrathin coatings on the Ga-rich GaAs(100) surface

The cesium submonolayer coatings on the Ga-rich GaAs(100) surface at different coverages have been investigated by threshold photoemission spectroscopy. The electronic spectra of surface states and the ion-ization energies are analyzed. At a cesium coverage of about one-half the monolayer, the spectrum exhibits two narrow adsorption-induced bands below the Fermi level. This indicates that cesium atoms interacting with gallium dimers occupy two nonequivalent positions. It is found that the gallium broken bonds are saturated at the cesium coverage of ～0.7 monolayer, and the adsorption bonding is predominantly covalent in character. At the coverages close to the monolayer, broad bands with energies of 1.9, 2.05, and 2.4 eV have been observed for the first time. These bands can be associated with the excitation of cesium islands, cesium clusters, and surface cesium plasmon, respectively. The results obtained suggest two adsorption stages characterized by the formation of strong and weak bonds.     

Strain-driven mesoscopic reconstruction of the As/Ge(111) surface

Periodic arrays of large hexagonal tiles (up to 170 A in size) are observed on As/Ge(111) surfaces. First-principles total energy calculations combined with scanning tunneling microscopy reveal a (5-7-5)-ringed structure for the trenches that separate the tiles. We find that trenches form via an exothermic process. The calculated equilibrium trench spacing of approximately 104 A agrees with experiment. Comparison between first-principles calculations and continuum elasticity theory suggests that the observed mesoscopic reconstruction is driven entirely by long-range surface strain relaxation.     

Self-organization of gold atoms on a polar FeO(111) surface

The spatial distribution of single Au atoms on a thin FeO film has been investigated by low-temperature scanning tunneling microscopy and spectroscopy. The adatoms preferentially adsorb on distinct sites of the Moiré cell formed by the oxide layer and the Pt(111) support and arrange into a well-ordered hexagonal superlattice with 25 angstroms lattice constant. The self-organization is the consequence of an inhomogeneous surface potential within the FeO Moiré cell and substantial electrostatic repulsion between the adatoms.     

Atomic structure of the polar NiO(111)- p(2x2) surface

Using grazing-incidence x-ray diffraction, the p(2x2) surface structures of the single crystal NiO(111) and a 5 monolayer thick NiO(111) film on Au(111) were both shown to exhibit locally the theoretically predicted octopolar reconstruction, with some important differences. The single crystal exhibits a single Ni termination with double steps. The thin film exhibits both possible terminations (O and Ni) and single steps. These surfaces were found to be nonreactive with respect to hydroxylation.     

Electronic structure of the Au-intercalated graphene/Ni(111) surface

We report the electronic structure of the Au-intercalated graphene/Ni(111) surface using angle-resolved photoemission spectroscopy and low energy electron diffraction. The graphene/Ni(111) shows no Dirac cone near the Fermi level and a relatively broad C 1s core level spectrum probably due to the broken sublattice symmetry in the graphene on the Ni(111) substrate. When Au atoms are intercalated between them, the characteristic Dirac cone is completely recovered near the Fermi level and the C 1s spectrum becomes sharper with the appearance of a 10?×?10 superstructure. The fully Au-intercalated graphene/Ni(111) surface shows a p-type character with a hole pocket of ～0.034?Å^?1 diameter at the Fermi level. When the surface is doped with Na and K, a clear energy gap of ～0.4?eV is visible irrespective of alkali metal.     

Surface reconstructions and phase transitions on the GaAs(111)B surface

The (111)B surface of GaAs has been investigated using scanning tunneling microscopy (STM) and a number of different reconstructions have been found at different surface stoichiometries. In accordance with electron diffraction studies, we find the series (2 × 2), (1 × 1)_LT, ( ) and (1 × 1)_HT with increasing annealing temperature, corresponding to decreasing surface As concentration. The (1 × 1)_LT is of particular interest, since it only occurs in a narrow temperature window between the two more established reconstructions, the (2 × 2) and the ( ). We find the (1 × 1)_LT to take the form of a mixture of the local structures of both the (2 × 2) and ( ) phases, rather than having a distinct structure. This is behaviour consistent with a kinetically limited system, dominated by the supply of As adatoms to the surface, and may be an example of a continuous phase transition. Above the (1 × 1)_LT transition, atomic resolution images of the ( ) surface reveal only a three-fold symmetry of the hexagonal structural units, brought about by inequivalent surface bonding due to the 23.4° rotation of the surface unit cell relative to the substrate. This is responsible for the disorder found in the ( ) reconstruction, since the structure may form in one of two domains. At lower surface As concentration, the (1 × 1)_HT surface adopts a structure combining small domains of a 19.1° structure and random disorder. There is no apparent similarity between the (1 × 1)_LT and (1 × 1)_HT structures, which may be due to our measurements being conducted at room temperature and without an As flux to control the surface As concentration.     

Electron spectroscopic studies of nanowires formed by (GaMn)As growth on GaAs(111)B

Valence band photoemission with photon energies around the Mn2p excitation threshold has been used to study the development of nanowires catalyzed by MnAs particles. A gradual change in the spectra with increasing nanowire length is observed, such that the resonant photoemission eventually dominates over the Auger decay channel. The change is ascribed to dilution of Mn, showing that Mn is transferred from the MnAs particles into the nanowires.     

Investigation of surface states on the polar (111) and (111) faces of GaAs by photoelectron spectroscopy

Photoelectron spectra from the clean polar (111) and ($\text{111}$) faces of GaAs show emission from surface states. After exposure to oxygen which produces a covarage of about one monolayer, this emission disappears.     

稳定的GaAs (2 5 1 1)高密勒指数表面的电子结构

采用格林函数方法对具有稳定结构的GaAs(2 5 11)(1×1)表面的电子结构特性进行了计算. 结果表明：对于理想的GaAs(2 5 11)表面，基本带隙内的表面态主要处在三个能量区域，即 -0.1—0.1eV，085—10eV和1.4—1.6eV之间；吸附两个As原子形成(1×1)再构后，表面态的变化主要表现在0.85—1.0eV之间的表面态完全消失.结合电子数目规则，可以确定处在 - 0.1—0.1eV之间的表面态为全部填满的阴离子悬挂键态或再构引起的As As二聚体键的表 面态，而处在1.4— 关键词： 高密勒指数表面 电子结构 电子数目规则     

Electronic states near the band gap for the GaAs(110) surface

The recent theoretical controversy regarding empty surface states at the GaAs cleavage plane is examined by the exact solution of several tight binding models applied to a semi-infinite crystal. We correlate the existence of an empty surface gap state with the anion p/cation p character of this state. This work isolates the specific properties of a Hamiltonian for GaAs which yield band gap states on a relaxed surface and clarifies the essential differences among current theoretical treatments.