YBa_2Cu_3O_7基面电子态特性计算

用散射理论描述了 YBa2 Cu3O7( 0 0 1)面的电子能带结构。用近似到第三近邻的紧束缚模型得到了 YBCO的体电子态密度 ,Cu O及 Cu O2 的表面态密度和表面投影能带 ,进而分析了 Cu O和 Cu O2 的表面态密度的特点及与体态密度的差别。     

FeS2(100)表面原子几何与电子结构的理论研究

采用密度泛函理论研究了FeS2(100)表面原子几何与电子结构.理论计算结果表明:FeS2(100)表面无弛豫、无重构,是体相原子几何的自然终止.与体相电子结构相比,FeS2(100)表面电子特性明显不同,禁带中央产生新的表面态,且表面态局域性强,主要由Fe原子的3d分波贡献.配位场理论定性分析表明:FeS2(100)完整晶面表面态产生机制是Fe原子的配位数减少、局部对称性下降所致 关键词： 密度泛函理论 表面电子结构 FeS2     

A theoretical study of the electronic structure of Pd(111) clean surface

A detailed investigation of the electronic structure of Pd(l 11) clean surface is presented in terms of a LCAO band model. Results including surface bands and local densities of states are given and a comparison with recently performed photoemission experiments is presented. For hω = 21.2 eV we find that the angle resolved distribution curves can be explained in terms of initial state density and k_∥ conserving transitions. For lower photon energies a mixture of bulk transition calculations and surface density of states seems more appropriate. Comparison with previous theoretical work is also presented.     

Reflectometric study of surface states and oxygen adsorption on clean Si(100) and (110) surfaces

External differential reflection measurements were carried out on clean Si(100) and (110) surfaces in the photon energy range of 1.0 to 3.0 eV at 300 and 80 K. The results for Si(100) at 300 K showed two peaks in the joint density of states curve, which sharpened at 80 K. One peak at 3.0 ± 0.2 eV can be attributed to optical transitions from a filled surface states band near the top of the valence band to empty bulk conduction band levels. The other peak at 1.60 ± 0.05 eV may be attributed to transitions to an empty surface states band in the energy gap. This result favours the asymmetric dimer model for the Si(100) surface. For the (110) surface at 300 K only one peak was found at 3.0 ± 0.2 eV. At 80 K the peak height diminished by a factor of two. Oxygen adsorption in the submonolayer region on the clean Si(100) surface appeared to proceed in a similar way as on the Si(111) 7 × 7 surface. For the Si(110) surface the kinetics of the adsorption process at 80 K deviated clearly. The binding state of oxygen on this surface at 80 K appeared to be different from that on the same surface at 300 K.     

Surface states of Sc(0001) and Ti(0001)

Calculated electronic properties are compared for 11-layer Sc(0001) and Ti(0001) films. Prominent surface states are found whose locations conform to expectations based on the respective bulk band structures establishing a roughly rigid band picture of the surface bands. Surface core-level shift and work function results are qualitatively explained.     

Dopant-induced nanoscale electronic inhomogeneities in Ca(2-x)Sr(x)RuO4

Ca(2-x)Sr(x)RuO4 single crystals with 0.1 < or = x < or = 2.0 have been studied systematically using scanning tunneling microscopy (STM) and spectroscopy, low-energy electron diffraction, and angle resolved photoelectron spectroscopy (ARPES). In contrast with the well-ordered lattice structure, the local density of states at the surface clearly shows a strong doping dependent nanoscale electronic inhomogeneity, regardless of the fact of isovalent substitution. Remarkably, the surface electronic roughness measured by STM and the inverse spectral weight of quasiparticle states determined by ARPES are found to vary with x in the same manner as the bulk in-plane residual resistivity, following the Nordheim rule. For the first time, the surface measurements--especially those with STM--are shown to be in good agreement with the bulk transport results, all clearly indicating a doping-induced electronic disorder in the system.     

Surface states at the clean surfaces of cleaved Si(111) and GaAs(110)

A combination of ellipsometric data on the electronic transitions from occupied to unoccupied surface states and published photoemission data on the energy distribution of the occupied surface states has been used to construct models of the surface states densities at the cleaved Si (111) and GaAs (110) surfaces.     

Photoluminescence from surface states in MgO and CaO powders

Photoexcitation spectra of luminescence from activated MgO and CaO powders have been obtained over the wavelength range 120–300 nm at sample temperatures down to 10 K. These spectra show broad features attributable to electronic transitions of O^2? ions in coordination states varying from 6-fold (bulk ions) to 3-fold. O^2? ions in 4 and 5-fold coordination contribute a broad inhomogeneously broadened spectral feature centered at 225 and $\text{\$}\text{?}$250 nm in MgO and CaO powders, respectively. This feature is interpreted as a surface exciton band well separated in energy from the bulk exciton band at 160 and 180 nm, respectively. An interaction between discrete bulk exciton levels and these surface bands yields dispersion-like structure superimposed on the broad surface photoexcitation bands.     

Electronic structure of a cobalt monolayer on Cu(100)

Angular resolved photoemission spectra using synchrotron radiation have been measured for different amounts of cobalt evaporated on Cu(100). At room temperature cobalt grows layer-bylayer forming well-ordered layers in registry with the substrate, as judged by AES, LEED and UPS measurements. The energy position and linewidth of the Cu peaks remain unchanged when cobalt is deposited onto the surface, suggesting a rather weak interaction between the d-bands of Co and Cu. The two-dimensional band structure of the monolayer of cobalt has been determined. We have obtained a value for the magnetic exchange splitting of ΔE_exch = 0.80 ± 0.15 eV, which is nearly identical to the bulk value. A shift in the energy positions of the critical points for the monolayer versus bulk of cobalt is interpreted in terms of a narrower 2D density of states in the monolayer as compared to the bulk. A resonant valence-band two-electron satellite has been found. The correlation energy and screening effects of the two d-holes are very similar to the corresponding bulk values, while the decreased intensity of the satellite at resonance compared to the one for Co(0001) suggests that there are more d-states relative to s-states in the monolayer than in a bulk cobalt single crystal, in agreement with recent models of the valence band electronic structure at surfaces.     

Mechanisms of high-order perturbative photoemission from Cu(001)

We observed high-order 2- to 4-photon photoemission and above threshold photoemission (ATP) processes with 3.07 eV light from the Cu(001) surface. The intensity of 3-photon photoemission via excitation through the n = 1 image potential state significantly exceeded that of the 2-photon process. The ATP occurs either via single photon transitions from the image potential resonances above the vacuum level or by multiphoton transitions from image potential states below the vacuum level. The experimental ratio of the m- to (m + 1)-photon process yields is sensitive to the electronic band structure of the solid.     

CALCULATION OF ELECTRONIC STATES OF Si(337) SURFACE

Using the scattering-theoretic method and employing the nearest-neighbor tight-binding formalism to describe the bulk electronic structure, we have studied the electronic structure of Si(337) surface. The wave-vector-resolved layer densities of states are presented. The results show that there are six surface bound states in the range from -12.0 to 2.0 eV. Some properties of these surface states are discussed.     

Unoccupied electronic states on Ni(100) induced by A c(2 × 2) oxygen overlayer

Bremsstrahlung isochromat spectra at hω₀ = 9.7 eV for electrons normally incident on a clean Ni(100) surface are compared to emission from Ni(100) with an ordered c(2 × 2) oxygen overlayer. We observe strong emission due to adsorbate induced antibonding electronic states near E_F and a simultaneous attenuation of previously identified direct bulk interband transitions. The results are in accord with theoretical predictions.     

Mixed-valence states at a crystal surface: SmS

We present a model calculation, based on the Falicov-Kimball model for metal-insulator transitions, which shows that for a mixed-valence solid with a surface, the average valence of the atoms at the surface may be substantially different from that in the bulk. The effect, which we have calculated only for T = 0 and neglecting hybridization, is due to the different local density of itinerant states at the surface and bulk atoms. Surface states contribute to the valence difference but are not solely responsible for it.     

Unoccupied electronic states of epitaxial iron layers on Cu(100)

Inverse photoemission spectra were taken for thin epitaxial iron films on Cu(100). For a film thickness of eight monolayers the observed electronic states are characteristic for a fcc(100) surface. Thed-bands of iron show a ferromagnetic exchange splitting of 1.1 eV, considerably smaller than the bulk value of 1.8 eV, which we observe for film thicknesses above 18 monolayers.     

LEED and Auger investigations of Cu (111) surface

After ultrahigh vacuum bake-out, electropolished Cu (111) surfaces were shown by Auger analysis to be contaminated by C, N, O, S and Cl. Other than C and S, which were contained in the bulk, the impurities were introduced by surface preparation; but all were easily removed by light Ar ion bombardment. Heating to ≈ 750°C caused diffusion of C and S from the bulk to the extent that a clear diffraction pattern corresponding to a √7 × √7 structure was produced by S on the surface. At ≈ b 900°C evaporation of Cu occurred to an observable degree, and S and C could no longer be detected on the surface. Auger analysis of clean Cu surfaces showed many details of the LMM and MMM types of transitions. Kinetic energies of all observed Auger electrons were in excellent agreement with calculated values. Also, the ≈ 62 eV MMM peak was resolved into two components related to the small differences in the M₂ and M₃ energy levels. The LMM transitions were classified according to their intensities, which could be rationalized on the basis of Coster-Kronig transitions and transition probabilities, as L₃MM > L₂MM > L₁MM.     

Tight—binding calculation of the electronic states of bulk—terminated GaAs（311）A and B surfaces

We have carried out theoretical investigations on the electronic structure of GaAs(311)A and GaAs(311)B surfaces. The bulk electronic structure of GaAs has been described by the second-neighbour tight-binding formalism and the surface electronic structure was evaluated via an analytic Green function method. First, we present the surface band structure together with the projected bulk band of both Ga-terminated and As-terminated for GaAs(311)A and GaAs(311)B surfaces, respectively. In each case, the number of surface states is determined, and the localized surface features and orbital properties of these surface states along Γ-Y-S-X-Γ high symmetry lines of the surface Brillouin zone are discussed. For the Ga-terminated GaAs(311)A (1×1) surface, we have tested two possible structure models, i.e. "the bridge site" and "the hollow site" models. In comparison with the angle-resolved photoelectron spectroscopy studied recently, the results have shown that the surface electronic states of the hollow site model are in good agreement with the experiments, whereas those of the bridge site model are not. So we have concluded that the hollow site model is favourable for the Ga-terminated GaAs(311) (1×1) surface and the bridge site model should be excluded.     

Narrow photoemission peak at the Fermi level in Fe/Cu(111)

We have studied electronic states of Fe adatoms deposited on Cu(111) by photoemission spectroscopy and have found a narrow peak at the Fermi level in the Fe 3d spectral function. The Fe 3d spectral function would be consistent with the Anderson impurity model, which has been widely used for the interpretation of bulk Ce and Yb compounds. This result indicates a strong reduction of hybridization between the Fe 3d state and the conduction-band states and an enhancement of effective Coulomb interaction for the Fe 3d electrons in an Fe adatom on Cu(111).     

Photoemission from Ni0.84Cu0.16(111): Observation of surface energy band dispersion

Angle-resolved photoemission spectra have been obtained for annealed Ni_0.84Cu_0.16(111) single crystals. Emission peaks 1.8–4.0 eV below the Fermi energy are attributed to electronic states of the Cu-rich surface layer. The measured dispersion of these peaks is in close correspondence with the calculated energy bands of a free Cu (111) monolayer. Ni-derived bulk transitions are also identified.     

第一性原理研究四元Heusler合金TiZrCoIn (100) 的表面结构、磁性及自旋极化率

本文利用第一性原理计算方法,对具有半金属性的四元Heusler合金TiZrCoIn两个不同终端表面效应进行了理论研究,主要针对表面效应对其结构、磁性、电子结构、自旋极化率及半金属性的影响来展开调研,以便寻求适合于隧道结的表面材料,为后续相关理论研究及实验提供一定参考。研究结果显示,两终端表面不同原子分别发生了不同程度的伸缩,同层原子发生错位,致使表面原子间距改变,进而改变它们之间的杂化作用,同时也影响着原子的磁矩。另外通过分析其态密度,发现TiCo-(100)和ZrIn-(100)两个终端表面由于受到表面效应的影响,其电子结构发生了很大的改变。块体TiZrCoIn原有的宽带隙和半金属性被表面态所破坏,但仍然保留着很高的自旋极化率,尤其是ZrIn-(100)终端表面,其费米面处呈现几乎100%的自旋极化率。     

Measurement of the bulk and surface bands in Dirac line-node semimetal ZrSiS

Dirac semimetals are materials in which the conduction and the valence bands have robust crossing points protected by topology or symmetry. Recently, a new type of Dirac semimetals, so called the Dirac line-node semimetals(DLNSs), have attracted a lot of attention, as they host robust Dirac points along the one-dimensional(1D) lines in the Brillouin zone(BZ).In this work, using angle-resolved photoemission spectroscopy(ARPES) and first-principles calculations, we systematically investigated the electronic structures of non-symmorphic ZrSiS crystal where we clearly distinguished the surface states from the bulk states. The photon-energy-dependent measurements further prove the existence of Dirac line node along the X-R direction. Remarkably, by in situ surface potassium doping, we clearly observed the different evolutions of the bulk and surface electronic states while proving the robustness of the Dirac line node. Our studies not only reveal the complete electronic structures of ZrSiS, but also demonstrate the method manipulating the electronic structure of the compound.