GaN（1010）表面结构的第一性原理计算

用全势缀加平面波加局域轨道（APW＋lo）的方法计算了六方GaN及其非极性（1010）表面的原子及电子结构.计算出的六方GaN晶体结构参数：晶格常数和体积弹性模量与实验值符合得很好.用平板超原胞模型来计算GaN（1010）表面的原子与电子结构，结果表明表面顶层原子发生键长收缩并扭转的弛豫特性.表面阳离子向体内移动，趋向于sp2平面构形；而表面阴离子向体外移动，趋向于锥形的p3构形.弛豫后，表面实现由半金属性向半导体性的转变.并且，表面电荷发生大的转移，参与表面键的重新杂化，使得表面原子的离子性减弱共价性增强，认为这就是表面原子键收缩并旋转的原因.     

GaN(100)表面结构的第一性原理计算

用全势缀加平面波加局域轨道 (APW +lo)的方法计算了六方GaN及其非极性 ( 10 10 )表面的原子及电子结构 .计算出的六方GaN晶体结构参数 :晶格常数和体积弹性模量与实验值符合得很好 .用平板超原胞模型来计算GaN( 10 10 )表面的原子与电子结构 ,结果表明表面顶层原子发生键长收缩并扭转的弛豫特性 .表面阳离子向体内移动 ,趋向于sp2 平面构形 ;而表面阴离子向体外移动 ,趋向于锥形的p3构形 .弛豫后 ,表面实现由半金属性向半导体性的转变 .并且 ,表面电荷发生大的转移 ,参与表面键的重新杂化 ,使得表面原子的离子性减弱共价性增强 ,认为这就是表面原子键收缩并旋转的原因     

α-SiC“非汉字符号”表面结构的第一性原理计算

用全势缀加平面波方法(FPLAPW)计算了αSiC及其非极性(1010)表面的原子与电子结构.计算出的αSiC晶体结构参量:晶格常量和体积弹性模量与实验值符合得很好.用平板超原胞模型来计算αSiC(1010)表面的原子与电子结构,结果表明表面顶层原子发生键长收缩并扭转的弛豫特性,表面阳离子Si,C向体内方向发生不同程度的位移.表面重构的机理为Si,C原子由原来的sp3杂化方式退化为sp2杂化,与其三配位异种原子近似以平面构型成键.另外,表面弛豫实现表面由半金属性至半导体性的转变     

α-SiC (1010)表面结构的第一性原理计算

用全势缀加平面波方法（FPLAPW）计算了α-SiC及其非极性（101^-0）表面的原子与电子结构。计算出的α-SiC晶体结构：晶格常量和体积弹性模与实验值符合得很好。用平板超原胞模型来计算α-SiC（101^-0）表面的原子与电子结构，结果表明表面顶层原子发生键长收缩并扭转的弛豫特性，表面阳离子Si,C向体内方向发生不同程度的位移。表面重构的机理为Si,C原子由原来的sp^3杂化方式退化为sp^2杂化，与其三配位异种原子近似以平面构型成键。另外，表面弛豫实现表面由半金属性至半导体性的转变。     

用低能电子衍射研究ⅢA-ⅤA和ⅡB-ⅥA化合物(110)和(100)表面的弛豫

用低能电子衍射研究了ⅢA-VA和ⅡB-ⅥA化合物(110)和(100)表面的弛豫,发现当理论计算与实验符合得很好时其结构是:保持表面上A-B键长不变,用一个旋转角ω,使B原(离)子向外移动,A原(离)子向内移动,第一表面原子层间距d_1=0.610-0.810A[对ⅢA-VA(110)],0.536—0.825A[对ⅡB-ⅥA(110)1和0.633-1.060A[对ⅡB-ⅥA(1010),第二表面原子层间距d_2=1.300-1.610A[对ⅢA-VA(100)],1.430-1.700A[对ⅡB-ⅥA(110)]和0.820-0.930A[对ⅡB-ⅥA(1010),而第三表面原子层间距d_3=1.410-2·440A[对ⅢA-VA(110)],2.020-2.250A[对ⅡB-VIA(110)]和 1.910-2.440A[对ⅡB-VIA(1010)]。对此结构,弛豫率α是:0.24±0.02[对ⅢA-VA(110)],0.25±0.02[对ⅡB-VIA(1010)]和0.33±0.03[对ⅡB-VIA(1010)]。     

锐钛矿型TiO2(101)面原子几何及弛豫结构的第一性原理计算

采用平面波超软赝势方法计算了锐钛矿型TiO2(101)面的表面能和表面原子弛豫结构.首先对TiO2(101)面的6种不同的表面原子终止结构的体系总能量进行了计算,结果表明终止原子为两配位的O原子、次层为五配位的Ti原子的表面结构最为稳定.针对该表面研究了表面能和原子弛豫与模型中原子层数和真空厚度的关系,当原子层数为12层,真空厚度为0.4 nm时,表面能收敛度小于0.01 J/m2.研究发现:表面上两配位的O原子向里移动约0.0012 nm,五配位的Ti原子向里移动约0.0155 nm,弛豫后的Ti-O键长发生了较大变化,核外电荷发生了转移,结构趋于稳定.     

原子氢在Be(100)薄膜上吸附的第一性原理计算

对原子氢在Be(1010)薄膜表面的吸附性质做了第一性原理计算研究.根据原子面间距的不同,可把Be(1010)表面分为两种.计算结果表明,原子氢在这两种表面上的吸附性质显著不同.为阐明和分析这些不同,系统计算和分析了Be(1010)薄膜的表面电子结构、电子功函数、平均静电势和局域电荷密度.这些物理量都自洽地表明,吸附过程中原子氢和表面铍原子间的电荷转移过程对于两种表面是完全不同的.对于L型表面来说,电荷由吸附原子氢向表面Be原子层转移,而对于S型表面而言,电荷转移过程恰恰相反.     

用低能电子衍射研究ⅢA-ⅤA和ⅡB-ⅥA化合物(110)和(1010)表面的弛豫

用低能电子衍射研究了ⅢA-VA和ⅡB-VIA化合物(110)和(1010)表面的弛豫,发现当理论计算与实验符合得很好时其结构是:保持表面上A-B键长不变,用一个旋转角ω,使B原(离)子向外移动,A原(离)子向内移动,第一表面原子层间距d₁=0.610-0.810?[对ⅢA-VA(110)],0.536—0.825?[对ⅡB-VIA(110)]和0.633-1.060?[对ⅡB-VIA(1010),第二表面原子层间距d₂=1.300-1.610?[对ⅢA-VA(100)],1.430-1.700?[对ⅡB-VIA(110)]和0.820-0.930?[对ⅡB-VIA(1010),而第三表面原子层间距d₃=1.410-2.440?[对ⅢA-VA(110)],2.020-2.250?[对ⅡB-VIA(110)]和1.910-2.440?[对ⅡB-VIA(1010)]。对此结构,弛豫率α是:0.24±0.02[对ⅢA-VA(110)],0.25±0.02[对ⅡB-VIA(1010)]和0.33±0.03[对ⅡB-VIA(1010)]。 关键词：     

Xe原子吸附对GaAs(110)表面重构的影响

基于第一性原理的自洽场密度泛函理论(DFT)和广义梯度近似(GGA),利用缀加平面波加局域轨道(APW+lo)近似方法，建立了五层层晶超原胞模型，模拟了GaAs(110)表面结构和单个Xe原子在其表面的吸附.利用牛顿动力学方法，对GaAs(110)表面原子构形的弛豫和Xe原子在GaAs(110)表面的吸附进行了计算.从三种不同的初始构形出发，即Xe原子分别在Ga原子的顶位，As原子的顶位以及桥位，都发现Xe原子位于桥位时体系能量最低.由此，认为Xe原子在GaAs(110)表面的吸附位置在桥位，并且发现吸附Xe原子后GaAs(110)表面有趋向于理想表面的趋势，表面重构现象趋于消失，表面原子间键长有一定的恢复,这与理论预言相符合. 关键词： 密度泛函理论 表面结构 APW 表面原子吸附     

Cs/GaN(0001)吸附体系电子结构和光学性质研究

采用基于第一性原理的密度泛函理论平面波超软赝势方法计算了 1/4ML Cs原子吸附 (2 × 2) GaN(0001) 表面的吸附能、能带结构、电子态密度、电荷布居数、功函数和光学性质. 计算发现, 1/4ML Cs 原子在 GaN(0001) 表面最稳定吸附位为 N 桥位, 吸附后表面仍呈现为金属导电特性, Cs原子吸附GaN(0001)表面后主要与表面 Ga 原子发生作用, Cs6s 态电子向最表面 Ga 原子转移, 引起表面功函数下降. 研究光学性质发现, Cs 原子吸附 GaN(0001) 表面后, 介电函数虚部、吸收谱、反射谱向低能方向移动.     

0-extended supergravity and Chern-Simons theories

We give generalizations of extended Poincaré supergravity with arbitrarily many supersymmetries in the absence of central charges in three dimensions by gauging its intrinsic global SO(N) symmetry. We call these ₀ (Aleph-null) supergravity theories. We further couple a non-Abelian supersymmetric Chern-Simons theory and an Abelian topological BF theory to ₀ supergravity. Our result overcomes the previous difficulty for supersymmetrization of Chern-Simons theories beyond N = 4. This feature is peculiar to the Chern-Simons and BF theories including supergravity in three dimensions. We also show that dimensional reduction schemes for four-dimensional theories such as N = 1 self-dual supersymmetric Yang-Mills theory or N = 1 supergravity theory that can generate ₀ globally and locally supersymmetric theories in three dimensions. As an interesting application, we present ₀ supergravity Liouville theory in two dimensions after appropriate dimensional reduction from three dimensions.     

QCD Calculation ofK0 - [`(K)]0K^0 - \bar K^0 mixing from three-point function sum rules

We calculate theB parameter for mixing in the framework of QCD sum rules for a three-point function involving pseudoscalar currents, and contrast our results with other calculations. We findB=0.5±0.1±0.2, where the first error reflects uncertainties in the various QCD parameters and the second one is an estimate of uncalculated three-loop radiative and higher order quark mass corrections.     

Resonances in at rest

Data on at rest show two resonant processes: (a) f₀(1370)η,f₀(1370)→σσ and ρρ, (b) η(1440)σ, η(1440)→ηπ⁺π⁻. The branching ratio BR[f₀(1370)→ρρ]/BR[f₀(1370)→σσ]=0.98±0.25 in the mass range available here. Using data on , the ratio Γ_4π/Γ_2π5 for f₀(1370). The effects of the strongly s-dependent width of f₀(1370) are discussed in some detail.The η(1440) is observed decaying to ησ and a₀(980)π, with strong destructive interference between them. In its decay to a₀(980)π, a narrow peak appears in the ηπ mass spectrum, but 30–50 MeV above that usually attributed to a₀(980) and significantly above the KK threshold. This effect is explained naturally by a two-step process: η(1440)→K^*(890)K followed by rescattering of the two kaons through a₀(980) to ηπ above the KK threshold.     

Adsorption of d-alaninol on Cu(1 0 0)

Adsorption of d-alaninol on Cu(1 0 0) at room temperature has been investigated by photoelectron spectroscopy in the soft X-ray and VUV energy range and low energy electron diffraction (LEED). d-Alaninol was found by LEED to self-assemble at full coverage; core and valence photoemission spectra are presented at low and full coverage. Chemisorption occurs at room temperature. The bonding at low coverage takes place at the hydroxylic group; at full coverage there is evidence of bonding for both hydroxylic and amino groups.     

AdS5○×S5背景下IIB超弦的Dressing对称性及Affine可积性

在AdS5S5背景中,IIB超弦的运动方程与Maurer-Cartan方程在世界面上存在对偶对称性.通过引入扭曲对偶(twisteddual)的概念，将有限的对偶变换推广到连续的对偶变换，并给出了AdＳ5S5中IIB超弦的Lax联络及其可积的相容条件. 关键词： 扭曲对偶 κ对称性 Lax联络     

STM study of l-serine adsorption on Cu(0 0 1)

The adsorption of l-serine on Cu(0 0 1) surface at 310 K was studied by scanning tunneling microscope (STM). l-serine molecules on the Cu(0 0 1) initially formed a domain of thick lines with a order structure along the direction on the terraces regardless of the coverage of serine. The thick lines were partly replaced by thin line along the direction, and completely disappeared in 2 h. It is considered that in these structures hydrogen bonds involved in hydroxymethyl group between adsorbates play some role in addition to intermolecular hydrogen bond between a hydrogen atom of amino group and an oxygen atom of carboxy group for alanine adsorption.     

: a rising star on the stage of flavour physics

Motivated by the new experimental information reported by the BNL-E787 Collaboration, we analyse the present impact and the future prospects opened by the measurement of . Although still affected by a large error, the BNL-E787 result favours values of substantially larger than what expected within the Standard Model. As a result, this data already provide non-trivial constraints on the unitarity triangle, when interpreted within the Standard Model framework. We stress the importance of the clean relation between , sin2β and ΔM_Bd/ΔM_Bs that in the next few years could provide one of the deepest probes of the Standard Model in the sector of quark-flavour dynamics. A speculative discussion about possible non-standard interpretations of a large is also presented. Two main scenarios naturally emerge: those with direct new-physics contributions to the amplitude and those with direct new-physics effects only in B_d– mixing. Realistic models originating these two scenarios and possible future strategies to clearly identify them are briefly discussed.     

NMR: hyperfine interactions in oxides and metals

A NMR characterisation is given of various polymorphs of TiO₂ (anatase, rutile and brookite), Ti₂O₃, perovskites CaTiO₃ and BaTiO₃, FeTiO₃, TiB₂, titanium metal, the titanium aluminides Ti₃Al, TiAl, TiAl₂, TiAl₃, and TiAg. Values of chemical or Knight shift, nuclear quadrupole coupling constant and asymmetry parameter were derived from the (1/2, −1/2) powder lineshapes. For TiB₂, titanium metal, TiAl, and TiAl₃, where ±(1/2, 3/2), and higher satellite transitions were observed, a value for the axial component of the Knight shift was obtained.     

spin-lattice relaxation in cobalt-containing aluminophosphate molecular sieves

Phosphorus spin-lattice relaxation was studied in aluminophosphate molecular sieves containing various concentrations of either framework or non-framework cobalt. The behaviour of nuclear magnetisation in the presence of these paramagnetic centres was described successfully in the limit of no spin-diffusion. The diffusionless regime was strongly indicated with non-exponential magnetisation recovery and was therefore easy to recognise. According to the model, spin-lattice relaxation rates depend on the square of cobalt concentration. Measured relaxation rates agreed well with calculations if effective cobalt concentration was considered rather than the average one. The latter was obtained by bulk elemental analysis, while the former was extracted from cobalt concentration depth-profiles measured with Auger electron spectroscopy. These measurements indicated that in impregnated samples containing non-framework cobalt there could be much more cobalt near the crystal surface than within the crystal. Because high cobalt concentration can lead to an invisible phosphorus, only nuclei deep within the crystal contribute to the NMR signal. In such a case, the effective concentration is simply the concentration of cobalt far from the crystal surface. In our case, two impregnated samples with different bulk cobalt concentrations exhibited equal relaxation rates. Previously, such a case was misinterpreted as a case, in which nuclear spin-lattice relaxation was independent of cobalt concentration. AES measurements, however, revealed, that although average concentrations of the two samples were different by a factor of two, their effective concentrations were equal and thus in complete agreement with observed relaxation rates.     

p elastic scattering in the T-meson region

We have made improved measurements of 43.8 ± 0.8, 41.3 ± 0.4 and 39.3 ± 0.8 mb for the p elastic cross sections at 1.11, 1.33 and 1.52 GeV/c laboratory momenta respectively. Sharp forward peaks in the differential cross sections with broad secondary maxima agree with previous observations [3–6]. The forward differential cross sections are (11 ± 3)% above the optical point in agreement with real amplitudes extended from lower momenta using dispersion relations [7]. The elastic cross sections do not show any structure in the s-channel. Backward differential cross sections show the onset of a “third diffraction peak” but no evidence for other structure in agreement with earlier experiments [6, 13].