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.     

Localization of Surface—exciton Polaritons

We develop a numerical model to investigate the localization of surface-exciton polaritons in the presence of random roughness and spatial dispersion.It is found that the localication occurs in a limited frequency range near the maximum frequency of surface-exciton polaritons.The decaying length in the extended region is much larger than that in the localized region.The localization of surface-exciton polaritons is due to the destructive interference between waves scattered from the rough surface.     

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.     

First-principles study of the （001） surface of cubic PbHfO3 and BaHfO3

Using first-principles techniques,we investigate the(001) surfaces of cubic PbHfO3(PHO) and BaHfO3(BHO) terminated with both AO(A=Pb and Ba) and HfO2.Surface structure,partial density of states,band structure,and surface energy are obtained.The BaO surface is found to be similar to its counterpart in BHO.For the HfO2-terminated surface of cubic PHO,the largest relaxation appears on the second-layer atoms but not on the first-layer ones.The analysis of the structure relaxation parameters reveals that the rumpling of the(001) surface for PHO is stronger than that for BHO.The surface thermodynamic stability is explored,and it is found that both the PbO-and the BaO-terminated surfaces are more stable than the HfO2-terminated surfaces for PHO and BHO,respectively.The surface energy calculations show that the(001) surface of PHO is more easily constructed than that of BHO.     

Effect of the Coadsorption of CO and O2 on the Phase Diagram of the Ziff—Gulari—Barshad Model

The effect of the coadsorption of CO and O2 on the Ziff-Gulari-Barshad surface catalytic reaction system in studied by Monte Carlo simulation.The coadsorption of both species adds an extra reaction step to the classical Ziff-Gulari-Barshad model.It is shown that the second-order phase transition from the reactive state to the O-passivated state in the Ziff-Gulari-Barshad model is eliminated,and the production rate of CO2 increases linearly along the fraction yco of CO in gas phase when it is low,in agreement with experimental results.We also find that the increase of the probability of the coadsorption leads to the decrease of the critical value of yco of the discontinuous phase transition to the CO-passivated state.     

Vertical and Smooth, etching of InP by Cl2／CH4／Ar Inductively Coupled Plasma at Room Temperature

We study the room-temperature dry, etching of InP by inductively coupled plasma (ICP) using C12/CH4/Ar mixtures. Etches were characterized in terms of anisotropy and surface roughness by scanning electron microscopy and atomic force microscopy, respectively. It is found that the flow ratio between C12 and Ctt4, ICP power, rf chuck power, and table temperature can greatly influence the, etching results. By adjusting, etching parameters,vertical sidewall and smooth surface can be obtained simultaneously, together with a moderate, etch rate and a good select ratio. The root-mean-square surface roughness is measured to be as low as 0.27nm. To the best of our knowledge, this is the best result for InP to date. The, etch rate is 855nm/min, and the selectivity ratio overSi02 is estimated to be higher than 15:1. The stoichiometry of the, etched surface has also been investigated by Auger electron spectroscopy. The, etched surface is found to manifest a slight P deficiency, and the ratio between P and In reaches the stoichiometric value within about 0.75nm depth into the surface.     

Nanostructuring of Si（lO0） by Normal-Incident Ar＋ Ion Sputtering at Low Ion Flux

We investigate Si(100) surface morphology evolution under normal-incident Ar^ ions sputtering with low ion flux of 20μA/cm^2. The results indicate that under the low flux ion sputtering, the nanostructuring process of Si(lO0) is governed by the Ehrlich-Schwoebel (ES) mechanism, rather than by the Bradley-Harper (1311) one for the case of high flux (normally the order of 10^2 μA/cm^2 or larger). This work reveals that the ion flux plays an important role in the surface morphology evolution under ion sputtering, and a usually accepted classification that the ES mechanism is related to metal single-crystals under ion sputtering, while the BH one is to amorphous,and semiconductor targets is questionable.     

Effects of rapid thermal annealing on crystallinity and Sn surface segregation of Ge_(1-x)Sn_x films on Si(100) and Si(111)

Germanium-tin films with rather high Sn content(28.04% and 29.61%) are deposited directly on Si(100) and Si(111)substrates by magnetron sputtering. The mechanism of the effect of rapid thermal annealing on the Sn surface segregation of Ge_(1-x)Sn_x films is investigated by x-ray photoelectron spectroscopy(XPS) and atomic force microscopy(AFM). The x-ray diffraction(XRD) is also performed to determine the crystallinities of the Ge_(1-x)Sn_x films. The experimental results indicate that root mean square(RMS) values of the annealed samples are comparatively small and have no noticeable changes for the as-grown sample when annealing temperature is below 400℃. The diameter of the Sn three-dimensional(3 D) island becomes larger than that of an as-grown sample when the annealing temperature is 700℃. In addition, the Sn surface composition decreases when annealing temperature ranges from 400℃ to 700℃. However, Sn bulk compositions in samples A and B are kept almost unchanged when the annealing temperature is below 600℃. The present investigation demonstrates that the crystallinity of Ge_(1-x)Sn_x/Si(111) has no obvious advantage over that of Ge_(1-x)Sn_x/Si(100) and the selection of Si(111) substrate is an effective method to improve the surface morphologies of Ge_(1-x)Sn_x films. We also find that more severe Sn surface segregation occurs in the Ge_(1-x)Sn_x/Si(111) sample during annealing than in the Ge_(1-x)Sn_x/Si(100) sample.     

Total electron yield mode for XANES measurements in the energy region of 2.1——6.0 keV

The total electron yield (TEY) mode has been developed successfully for XANES measurements at Beamline 4B7A of BSRF (Beijing Synchrotron Radiation Facility). Its performance was studied by measuring sulphur K-edge XANES of three CdS samples (mixed with graphite powder as an electric conductor) with different concentration: 75%, 50% and 25%. The data are collected in TEY mode and fluorescence yield (FY) mode respectively for comparison. The results demonstrate that the TEY spectra of three samples agree well with each other after the background is subtracted and normalized. The measured XANES spectra by TEY mode without bias and with 100V bias are almost identical to one another, but the signal-to-noise ratio of spectra measured without bias is better than that with 100V bias. The consistency of the self-absorption corrected FY spectra and TEY spectra are within 10% for the three samples.     

Structures of surface—and bulk—dispersion phases of NiO／Al2O3

The structural features of surface-disperison and bulk-dispersion states of NiO on/in γ-Al2O3 have been studied by x-ray absorption fine structure (XAFS) in combination with x-ray diffraction(XRD) and XPS.The results obtained from XRD and XAFS show that surface and buld dispersions of Ni^2 ions need different conditions and have different diffraction features and different corrdination structures.In both the surace-dispersion phase and the solid solution,Ni^2 ions seem to prefer to keep the coordination mode in NiO,which is quite different from that in the stoichioetric spinel.The Ni/Ai intensity ratios of XPS at different etching depths of samples have a maximum and the distribution of Ni^2 ions in the solid solution is not homogeneous.Both it and the coordination features provide evidence of the transition process of dispersing from surface to bulk.Copyright 2001 John Wiley and Sons,Ltd.     

A NEW METHOD TO ENHANCE THE MAGNETISM OF Fe OVERLAYER ON GaAs(100): SULFUR PASSIVATION USING CH3CSNH2

Ferromagnetic resonance (FMR) has been used to investigat the magnetism of Fe overlayer on S-passivated GaAs(lO0) pretreated by CH₃CSNH₂. Comparing with the magnetism of Fe overlayer on clean GaAs(100), we find that sulfur passivation can prevent Aa diffusion into Fe overlayer and weaken the interaction of As and Fe. It results in enhancing the magnetism of Fe overlayer on GaAs(100). We also investigate the effects of the pre-annealing of S- pasaivated GaAs(100) substrate on the magnetism of Fe overlayers. The results show that the maximum effective magnetization can be obtained at annealing temperature of 400℃. According to the experimental results of synchrotron radiation photoemission, it can be explained by the change of chemical composition and surface structure of the passivation layer on GaAs(100) surface after the annealing.     

Adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co （200）： A first-principles density-functional study

First-principles calculations based on density functional theory are used to investigate the adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co(200). The preferred site for the carbon atom on the surface is the hollow site, and the preferred site in the subsurface is the octahedral site. There is charge transfer from the surface to the adsorbed carbon atom, and for the most favorable adsorbed structure the charge transfer is largest. Moreover, the energy barriers for the diffusions of carbon atoms on the surface and from the surface into the subsurface and then back to the surface are calculated in detail. The results indicate that the energy barrier for the diffusion of carbon atoms on the surface is comparable to that from the subsurface to the surface. The results imply that both the direct surface nucleation and the surface segregation from Co bulk can be observed in the chemical vapor deposition growth of graphene on Co(200)substrate, which can gain a new insight into the growth mechanism of graphene.     

Experimental study of the Plasma Fluorination of Y—Ba—Cu—O Thin Films

We have experimentally studied the surface mjodifications of Y-Ba-Cu-O (YBCO) thin films using CF4 plasma.The intensity of the plasma fluorination was controlled by controlled by changing the biasing voltage and the time of the plasma treatment.Microstructural analyses reveal that the oxygen content of the YBCO thin films was changed.Transport measurements of sufficient fluorinated YBCO films imply that the films changed totally into an oxygen-deficient semi-conducting state.From these experimental results,we believe that plasma fluorination is quite a useful method to form controllable a thin barrier layer in fabricating interface engineered junctions and to form a stable narrow weak-link region in fabricating planar superconductor-normal-superconductor junctions.     

Surface Structure and Electronic Property of InP（001）-（2×1）S Surface： A First-Principles Study

The surface structure and electronic property of InP（001）-（2 ×1）S surface under S-rich condition are investigated based on first-principles simulations. The analyses of phase transition show that the 3B model is the most stable structure and the S-S dimer is difficult to form. The geometry of the 3B structure agrees well with the experiments. It is also found that the 3B structure has a good passivation with a band gap of about 1.24eV. The results indicate that the 3B structure is the best candidate for the sulfur-rich InP（001）（2 × 1）A phase.     

First-principle study of Mg adsorption on Si（111） surfaces

We have carried out first-principle calculations of Mg adsorption on Si(111) surfaces. Different adsorption sites and coverage effects have been considered. We found that the threefold hollow adsorption is energy-favoured in each coverage considered, while for the clean Si(111) surface of metallic feature, we found that 0.25 and 0.5 ML Mg adsorption leads to a semiconducting surface. The results for the electronic behaviour suggest a polarized covalent bonding between the Mg adatom and Si(111) surface.     

First Principles Study of Adsorption and Reaction of CO on SrTiO3 （100） Surface： the Role of Surface Oxygen Vacancies

The adsorption and reaction of CO on SrTiO3 （100） surface with and without surface oxygen vacancy are investigated by the first-principles calculation based on the density functional theory. The calculated results reveal that the oxygen vacancy site prefers to the activation of the C-O bond. The adsorption energies increase to 1.0855 and 0.3245eV for defect-CO and defect-OC orientations, respectively. Particularly the C-O bond is elongated by about 0.1285 ？ in the defect-OC orientation compared with that in the Ti-OC one without surface oxygen vacancies. There is predominantly a chemisorption mechanism between the CO molecule and the surface in the defect-CO orientation.     

Surface rumples and band gap reductions of cubic BaZrO3 （001） surface studied by means of first-principles calculations

Electronic properties of the （001） surface of cubic BaZrO3 with BaO and ZrO2 terminations have been studied using first-principles calculations. Surface structure, partial density of states, band structure and surface energy have been obtained. We find that the largest relaxation appears in the first layer of atoms, and the relaxation of the BaO-terminated surface is larger than that of the ZrO2-terminated surface. The surface rumpling of the BaO-terminated surface is also larger than that of the ZrO2-terminated surface. Results of surface energy calculations reveal that the BaZrO3 surface is likely to be more stable than the PbZrO3 surface.     

Room-Temperature Inductively Coupled Plasma Etching of InP Using Cl2/N2 and Cl2/CH4/H2

We optimize the room-temperature etching of InP using Cl2/CH4/H2 and Cl2/N2 inductively coupled plasma reactive ions. A design of experiment is used in the optimization. The results, in terms of etch rate, surface roughness and etched profile, are presented. These Cl2-based recipes do not require substrate heating and thus can be more cost effectively and widely applied. The Cl2/CH4/H2 process is able to give a higher etch rate （about 850 nm/min） and cleaner surface with less polymer formation compared to the conventional CH4/H2 process. The Cl2/N2 process produces even higher etch rate （as high as 2μm/rain）, but rougher surface with slight sidewall undercut. The Cl2/N2 process also has no polymer formation due to the absence of methane gas. Both the processes give very good selectivity to the silicon dioxide （SiO2） etch mask. The selectivity of InP to the oxide mask （up to 55：1） for the Cl2/N2 process is one of the highest reported so far. The etched structures possess reasonably good sidewall verticality and surface quality comparable to that obtained under elevated temperature condition （〉 200℃）.     

Guided modes in asymmetric metal-cladding left-handed material waveguides

We investigate guided modes in the asymmetric waveguide structure with a left-handed material (LHM) layer surrounded by air and metal. A graphical method is proposed to determine the guided modes. New properties of the oscillating and surface guided modes, such as absence of the fundamental mode, coexistence of the oscillating and surface guided modes, fast attenuation of the surface guided modes, and mode degeneracy, are analyzed in detail. We also investigate dispersive characteristics of the metal-LHM- air optical waveguide. The propagation constant increases with decreasing slab thickness for the first-order oscillating mode, which is different from that in traditional metal-cladding waveguides.     

Microstructure on Surface of LiNbO3：Fe Induced by a Single Ultra—Short Laser Pulse

A tightly focused femtosecond Ti:sapphire laser pulse is used to initiate micro-explosions on the surface and internal to an Fe:LiNb03 crystal. The resulting structure is morphologically different from that induced in an isotropic sample such as fused silica. The regular pyramid and irregular pyramid craters on the surface of the sample are produced at different positions of focal points. The craters suggest vaporization of materials in the process of micro-explosion due to the expansion of high temperature plasma. The embossment pyramids on the surface present the dynamical process of large volume material displacements under high temperature and pressure, and recrystallization of anisotropy crystal materials.