A model pseudopotential calculation of the electronic structure of Si (111)-1 × 1 surface

We report a model pseudopotential calculation of the electronic structure of Si (111)-1 × 1 unrelaxed, relaxed and expanded surfaces. It is shown that our results for the surface states on these faces are in good agreement with results from other self-consistent pseudopotential and semi-empirical tight-binding calculations.     

Self-consistent pseudopotential calculations of the equilibrium properties of bulk and surface Si

A momentum-space formalism is used study the equilibrium properties of bulk and surface Si based on the self-consistent pseudopotential method. The calculated equilibrium lattice constant and the crystal energy are in agreement with experiment. By minimizing the total energy of the system, the equilibrium relaxation for the Si (111) surface was found to be 0.15 Å, in excellent agreement with measurements on the impurity-stabilized relaxed surface.     

Self-consistent calculation of the electron energy spectrum of aluminum

The local density function approximation is used to construct a fundamental nonlocally soft pseudopotential for aluminum which satisfies the norm conservation condition. This pseudopotential is used to perform a self-consistent calculation of the aluminum electron energy spectrum, which proves to agree well with experimental data. The effect of various pseudopotentials (constructed with norm conservation) on the form of the energy spectrum is studied. It is shown that these various pseudopotentials lead to identical results.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 9, pp. 56–62, September, 1984.     

Model pseudopotential for the Cu(110) surface

A method has been proposed for constructing the two-dimensional pseudopotential describing the electronic structure of the Cu(110) surface. This method can also be applied to construct the corresponding pseudopotentials for the (110) surface of a number of other face-centered cubic metals, such as Ag, Au, Al, Pd, and Pt. The electronic structure obtained can be used for fast calculations of single-particle and collective electron excitations both on the pure Cu(110) surface and on the surface covered with adatoms or ultrathin films of other metals.     

Electronic structure of the (111) ideal and relaxed surface of silicon by the chemical pseudopotential method

The electronic energy structure for the (111)ideal and relaxed surfaces of silicon is calculated by the chemical pseudopotential method. We use a minimal basis set of localized orbitals and an atomic-like crystal potential to compute the interaction parameters and include self-consistency. Results are compared with other more involved theoretical calculations with satisfactory agreement.     

First-principles calculation of ZnS monolayer on Cu(111) surface

First-principles calculation is carried out on the interface of the ZnS(001) monolayerand Cu(111) surface. It is found that the ZnS monolayer significantly reconstructs aftergeometry optimization. The out-of-plane S atom has a positive displacement in thez directionwhile other atoms (Zn and S) have small displacements on the ZnS monolayer. The interfacestacking sequence has an influence on the flatness of the ZnS monolayer and the bindingenergy of the interface. There are two approaches for the ZnS monolayer to reach thelowest energy state which take place on the two kinds of S atoms in the ZnS monolayer andresult in the bulging feature. The van der Waals (vdW) interaction exists between ZnSmonolayer and Cu surface.     

Pulsed-laser-deposited epitaxial aluminum nitride films on (111) Si for surface acoustic-wave applications

Epitaxial (001) aluminum nitride (AlN) thin films on (111) Si substrates are prepared using pulsed-laser deposition. The epitaxial structure of the as-prepared thin films is characterized by checking the X-ray-diffraction θ-2 θ scan and pole-figure, using scanning electron microscopy, infrared radiation (IR) spectroscopy and Raman spectroscopy. The surface acoustic-wave resonance at 345 MHz for a 1.5 μm thick AlN film on a (111) Si substrate is observed using an inter-digital electrode. Received: 18 September 2001 / Accepted: 29 January 2002 / Published online: 3 June 2002 RID="*" ID="*"Corresponding author. Fax: +86-25/359-5535, E-mail: liujm@nju.edu.cn     

The effects of surface facets on the oxidation of aluminum (111) surfaces

The initial oxidation of planar and facetted aluminum (111) surfaces was studied with low energy electron diffraction (LEED) and Auger electron spectroscopy (AES). The facetted surface was produced by rapidly heating the planar (111) surface to 773 K, and consisted of (111) and (221) planes. The planar surface showed first oxide-like aluminum at 50 L; however, the facetted surface showed first oxide at <10 L. The results are discussed in terms of the facet plane structures.     

石墨烯在Ni(111)表面生长机理的紧束缚计算研究

本文采用SCC-DFTB方法,研究了石墨烯在Ni金属(111)表面上的生长机理及在台阶面生长情况.结果分析表明,苯环在Ni表面吸附时以界面fcc构型总能最低,结构最为稳定.边缘生长时,附着在衬底表面上的石墨烯层中C原子活性从边缘向中间逐渐降低.在由(111)晶面和(111)晶面相交形成的台阶面上,石墨烯片层可连续生长,同时相对衬底表面发生一定偏转,在较大面积时将出现缺陷.改善石墨烯与衬底台阶处的界面不匹配情况将有利于其大面积高质量生长.     

石墨烯在Ni(111)表面生长机理的紧束缚计算研究

本文采用SCC-DFTB方法,研究了石墨烯在Ni金属(111)表面上的生长机理及在台阶面生长情况.结果分析表明,苯环在Ni表面吸附时以界面fcc构型总能最低,结构最为稳定.边缘生长时,附着在衬底表面上的石墨烯层中C原子活性从边缘向中间逐渐降低.在由(111)晶面和(1-11)晶面相交形成的台阶面上,石墨烯片层可连续生长,同时相对衬底表面发生一定偏转,在较大面积时将出现缺陷.改善石墨烯与衬底台阶处的界面不匹配情况将有利于其大面积高质量生长.     

Self-consistent surface calculation of electron-hole drops in gallium phosphide

Self-consistent Kohn-Sham method is used to investigate the surface structure of electron-hole drops (EHD) in GaP. If the conduction bands are located on the X-point and have a degeneracy of 3, the surface tension is found to be 85 × 10^?4 erg cm^?2. In the presence of a “camel's-back” structure and a conduction band degeneracy of 6, the surface tension is calculated to be 130 × 10^?4 erg cm^?2. The surface charge on the EHD is found to be negative irrespective of whether the conduction band degeneracy is 3 or 6.     

O在Au(111)表面吸附的密度泛函理论研究

应用密度泛函理论，本文系统地研究了O在Au(111)表面上的吸附能、吸附结构、功函数、电子密度和投影态密度，给出了覆盖度从0.11ML到1.0ML的范围内，O的吸附特性随覆盖度变化的规律.研究发现O的稳定吸附位为3重面心立方(fcc)洞位，O在fcc洞位的吸附能对覆盖度比较敏感，其值随着覆盖度的增加而减小；O诱导Au(111)表面功函数的变化量与覆盖度成近线性关系，原因是Au表面电子向O偏移，形成表面偶极子；O—Au的相互作用形成成键态和反键态，且反键态都被占据，造成O—Au键很弱，O吸附能较小. 关键词： 表面吸附 Au(111)表面 密度泛函理论 电子特性     

Self-consistent calculation of the quadrupole-octupole deformation energy surface of 222Ra

The Hartree-Fock + BCS quadrupole-octupole deformation energy surface of ²²²Ra, calculated with the Skyrme SIII interaction, presents a minimum for a non-zero value of the octupole moment. Our results suggest the existence of a quadrupole coupling which may account for the observed differences between the moments of inertia of the positive- and negative-parity bands.     

Self-consistent calculation of electrostatic force for two kinds of mesoscopic surface structures

The scanning electrostatic force microscopy (SEFM) can acquire information of surface structures in a non-contact way. We calculate the electrostatic force between the charged tip and polarized surface structure in SEFM in the framework of self-consistent integral equation formalism (SCIEF), incorporating the image method to treat the electrostatic coupling of substrate and tip. We consider two kinds of surface structures, one is the topographic structure on the surface, the other is the dielectric structure embedded in the substrate. The force pattern of the topographic structure shows a protrusion around the surface structure. However, the force pattern displays a hollow around an embedded structure with a dielectric constant less than that of substrate medium. For an embedded structure with a larger dielectric constant, the force pattern exhibits a protrusion, and the force signal is much weaker than that of the topographic structure. Therefore, it is expected that one may identify these surface structures from the pure electrostatic force information in SEFM. The force signal of the densely arranged dielectric pads is simply the superposition of force signal of each pad individually, the interference effect of electric field is not remarkable. Received: 26 March 1998 / Accepted: 9 June 1998     

Self-consistent electronic structure calculation for nitrogen chemisorbed on copper (100)

A fully self-consistent calculation of the electronic structure of a N covered Cu slab is reported. The density of states shows changes relative to a clean Cu slab that reproduce the changes observed in photoemission spectra when N is chemisorbed on Cu(100). Thus initial state information is correctly mirrored in the photoemission spectra in this case. The changes are due to the presence of the N 2p-bands, and to significant alteration of the surface Cu 3d-bands by the chemisorption of N. The localization in space of the chemisorption bond and the importance of self-consistency are demonstrated.