X-ray determination of the mean-square vibrational amplitudes of atoms in nearly perfect CdS crystals

The mean-square amplitudes of Cd and S atoms in CdS were determined for vibrations parallel as well as perpendicular to the c-axis. The results were obtained by measuring the temperature dependence of X-ray integrated intensities for reflections from both basal and prismatic planes in nearly perfect crystals. The analysis of the experimental data is given in detail. The following results were found for T = 295°K: 〈u²_Cd〉_∥ = 2.85±0.04×10^?18cm², 〈u²_s〉_∥ = 1.94 ± 0.08 × 10^?18cm², 〈u²_Cd〉_⊥= 2.39 ± 0.04 × 10^?18cm² and 〈u²_s〉⊥ = 1.63 ± 0.08 × 10^?18cm². The fact that Cd atoms have a larger vibrational amplitude than the S atoms is briefly discussed.     

Model for the surface reconstruction phase transition of clean and hydrogen-adsorbed W(001) surfaces: Low-coverage solution

We summarize the theoretical indications and experimental evidence justifying a shortrange structural model for the clean and H-adsorbed W(001) surface reconstruction phase transition. A detailed study of the effect of the adsorbate treated as a lattice gas within the context of such a model is presented. The results, though based on mean field theory, are accurate in the low-cover-age region within the context of the model and succeed in reproducing the low-coverage features of the phase diagram, thus enabling a determination of some of the interaction constants in the model. The energy difference between distortions along the 〈11〉 and 〈10〉 directions is 3.0 × 10^?3 eV per atom. The force exerted on a surface W atom by an adsorbed H atom in an adjacent bridge site is $\text{0.04}\text{eV}\text{u}{}_0$, where u₀ is the magnitude of the clean surface W atom displacement at low temperature.     

Simple calculation of the mean-square displacements of volume, (110) and (100) surface atoms of chromium

We use an analytic method based on the expansion of the dynamical matrix to determine the thermal dependence of the mean-square displacements 〈u²〉 of volume, and (100) and (110) surface atoms of Cr. For the volume and (110) surface the results are in satisfactory agreement with previous X-ray and low-energy electron diffraction data. In particular, the zero-point thermal motion of Cr-volume atoms is approximately reached at temperatures as high as 170°K in accordance with experiments.A discussion about the temperature at which the atomic vibrations are strongly frozen is carried out for b.c.c. crystals.     

Dimensional effects of debye-waller factors in layered crystals

It has been found by He atom scattering and LEED, that the mean square vibrational amplitude 〈u²_c〉 normal to the basal planes of graphite does not saturate at low temperatures to the zero point energy value predicted by Debye theory, but decreases substantially below that value as T approaches zero. This result has been interpreted as being due to the strong anisotropy and reduced dimensionality of graphite, and has been observed, so far, only for surface atoms. Using X-rays, we have observed similar effects for bulk atoms of graphite and 1T-TaS₂. The (00 18) reflection for graphite, and the (00 16) for TaS₂, have been monitored as functions of T between 300 and 5K. While the Debye model works well in both cases above 100K, 〈u²_c〉 saturates to a value 10.2% lower than that predicted by the model in the case of graphite, and 23.8% in the case of TaS₂.     

Low-energy 3He+ ion scattering spectroscopy studies of D2 adsorption on W(211)

Direct physical evidence for occupation of a trough site by the β₂ state of deuterium adsorbed on W(211) has been obtained by angle-resolved ³He⁺/D(ads) ion-scattering spectroscopy (ISS) in combination with LEED/Auger. The W(211) surface is composed of close-packed 〈111〉 rows of W atoms separated by a wide channel. Previous thermal desorption studies have shown two clearly resolved hydrogen states: β₁ desorbing with a temperature maximum of ca. 60°C, and β₂ at ca. 400°C. Analyses of flash desorption, work-function, adsorption kinetics, stoichiometry and mixed adsorption further indicated that the more tightly bound β₂ form occupies a deep-trough position. In the present study, ISS polar-angle profiles were taken at an incident energy of 306 eV. With only the β₂ state populated, a ³He⁺ beam parallel to the close-packed 〈111〉 rows was found to scatter from D(ads) with a cutoff angle close to grazing incidence while for the perpendicular direction D(ads) scattering is observed only for angles greater than 18° away from grazing incidence. These measurements are consistent with the corrugated W(211) geometry and with the proposed β₂-D trough-site model.     

Temperature quenching of luminescence for linear and derivative nuclear operators

An earlier study of the thermal quenching of luminescence using the single-configurational-coordinate model is extended from Condon-approximation overlap integrals 〈u_n|v_m〉² to the linear and derivative integrals 〈u_n|z_v|v_m〉² and 〈u_n|?/?z_v|v_m〉². For non-radiative transitions, the thermally weighted nuclear factor in the transition rate is, for the linear and derivative integrals, the corresponding factor for 〈u_n|v_m〉² integrals multiplied by 2E_Xv/?ω_v and $\text{2[E}{}_{\mathrm{Xv}}\text{- E}{}_{\mathrm{p}}{}_{\mathrm{U}}\text{(T)]/}\text{h}\text{?}\text{ω}{}_{\mathrm{v}}$, respectively. E_Xv is the energy of the crossover above the initial- v-parabola minimum, and E_pU(T) is the single activation energy fitted to the nuclear factor's temperature dependence for 〈u_n|v_m〉² integrals. These multiplying factors are exact for equal parabola force constants and good approximations for unequal force constants. These multiplying factors will be difficult to distinguish experimentally. The more important considerations for fitting the model to thermal-quenching data are the parabola placement and the Condon-approximation integrals described previously.     

Structure of crystallized layers by laser annealing of 〈100〉 and 〈111〉 self-implanted silicon samples

Channeling effect techniques with a 2.0 MeV He⁺ Rutherford backscattering and transmission electron microscopy were used to characterize the crystallized layers after Q-switched ruby laser irradiation of 4000 Å thick amorphous layer on 〈100〉 and 〈111〉 underlined crystal substrates. At a laser energy density of 2.5 J/cm² the crystal layer on the 〈111〉 specimen contains a large density of stacking-faults, that on 〈100〉 specimen contains a very small amount of screw dislocation lines. High quality single-crystal layers have been obtained after irradiation at 3.5 J/cm². From a comparison with the growth rate and defect structure observed in thermally annealed implanted-amorphous layers, we propose that crystal growth by 50 ns pulse laser annealing occurs by melting the amorphous layer.     

Angle-resolved photoemission from molecular N2 adsorbed on Ni(100)

Angle-resolved photoemission has been used to study the band structure of the ordered c(2 × 2) molecular nitrogen overlayer chemisorbed on Ni(100). The molecular nitrogen chemisorbs to the Ni(100) with the molecular axis perpendicular to the surface. The 1π_u, 3σ_g and 2σ_u (1π, 5σ and 4σ of adsorbed N₂) orbitals of N₂ are identified at 8.1 ± 0.05, 8.3 ± 0.1 and 12.8 ± 0.2 eV below the nickel Fermi energy at Г̄gG respectively. Angle-resolved photoemission of adsorbed molecular N₂ exhibits several satellite lines with less kinetic energy than the primary molecular orbital emission. These satellite lines are a final state effect. A k_∥ (parallel momentum vector) dependence of the satellite line intensity was observed.     

Low-temperature plasticity and lattice dynamics of solid parahydrogen with an isotopic impurity

The low-temperature plasticity of solid polycrystalline parahydrogen doped with an isotopic impurity (deuterium) is studied. The dependences of the rate of steady-state creep in p-H₂ on the impurity concentration and stress are obtained. The deformation of p-H₂ is described with inclusion of the zero-point mean-square displacements 〈x²〉 of particles making up a crystal. The calculated and experimental values of 〈x²〉 are compared for two possible isotope molecules (HD and D₂) at three stress levels. A correlation between the 〈x²〉 values and an increase in the force constants of a p-H₂ crystal doped with the isotopic impurity is established. An increase in the mean-square displacements of p-H₂ with the tensile load is discussed. Deformation-induced purification of a p-H₂ crystal from the isotopic impurity is suggested to occur.     

Investigation of oxygen adsorption on Cu(110) by low-energy ion bombardment

The interaction of molecular oxygen with a Cu(110) surface is investigated by means of low energy ion scattering (LEIS) and secondary ion emission. The position of chemisorbed oxygen relative to the matrix atoms of the Cu(110) surface could be determined using a shadow cone model, from measurements of Ne⁺ ions scattered by adsorbed oxygen atoms. The adsorbed oxygen atoms are situated 0.6 ± 0.1 Å below the midpoint between two adjacent atoms in a 〈100〉 surface row. The results of the measurements of the ion impact desorption of adsorbed oxygen suggest a dominating contribution of sputtering processes. Ion focussing effects also contributes to the oxygen desorption. The ion induced and the spontaneous oxygen adsorption processes are studied using different experimental methods. Sticking probability values obtained during ion bombardment show a strong increase due to the ion bombardment.     

硅中金受主能级在单轴应力下瞬态电容的研究

用恒定温度下瞬态电容法研究了硅中金受主能级在沿〈100〉,〈110〉,〈111〉晶向单轴应力作用下的能级移动。考虑到硅的导带在单轴应力下的分裂,导出了单轴应力下深中心中电子发射率的公式。根据该式和发射率的实验数据以及切变畸变势常数Ξ_u,求出了金受主能级激活能随应力的改变。在实验应力范围内(0—9kbar),激活能与应力成线性关系。当应力平行于〈110〉〈111〉晶向时,激活能随应力改变的斜率分别为α_<110>=-3.2±0.6meV/kbar,α_<111>=-0.3±0.6meV/kbar;当应力平行于〈100〉晶向,若取Ξ_u=9.2eV,α_<100>=-5.8±0.8meV/kbar,若取Ξ_u=11.4eV,α_<100>=-5.3±0.8meV/kbar,α表现出强烈的各向异性。进一步确定了金受主能级相对于零压力下导带底的绝对移动的压力系数。若取Ξ_u=9.2eV,这些系数分别为S_<100>=-1.3±0.8meV/kbar,S_<110>=0.7±0.6meV/kbar,S_<111>=-0.7±0.6meV/kbar。如取Ξ=11.4eV,则S_<100>=-3.5±0.8meV/kbar,S_<110>=0.0±0.6meV/kbar,S_<111>=-1.0±0.6meV/kbar。同一组的三个绝对移动值之间的偏离都超过了实验误差这一事实,说明了金中心具有立方对称性,同时中性金与带负电的金的基态都是非简并的可能性很小。 关键词：     

Ground state properties of CsCoCl3

The electronic spectra of CsCoCl₃ are fit to a Hamiltonian that includes terms for interelectron repulsion, octahedral and trigonal crystal fields, and spin-orbit coupling. The fit adequately accounts for both the optical spectrum and the electronic Raman spectrum. The fitted parameters give empirical estimates of the radial expectation values 〈r^?1〉 and 〈r^?3〉 as well as the charge on the cobalt. The ground state wave functions generated from the fit are used to calculate the following properties: parallel and perpendicular g factors, Co hyperfine field, ⁵⁹Co quadrupole splitting, anisotropy of magnetic exchange, the magnetic moment of Co²⁺, and the spin flop field. The agreement between calculated values and observed values for this variety of independently obtained properties is reasonable in all cases.     

氧化铝与Al(100)基体间界面原子结构研究

本文介绍了用MeV离子散射和沟道效应研究单晶铝表面无定型氧化层与基体之间界面原子结构的方法。报道了Al₂O₃/Al(100)界面原子结构的实验结果。实验表明,在纯氧气氛围中400℃下生成的氧化铝膜,铝和氧原子浓度比例严格为2与3之比;Al₂O₃膜和Al(100)基体之间的界面极其陡峭,氧化铝膜下Al(100)基体表面的再构层不大于一个原子层。由实验测量与用Monte Carlo方法计算结果比较,得到再构层原子离开原来晶 关键词：     

Monolayer K-films on Ni(100) — II. Electronic excitations

Electronic excitations in a K layer adsorbed on Ni(100) have been observed by means of electron energy loss spectroscopy. The observed excitation energy depends on the density of K atoms in the layer. In the low density range the loss energy decreases from 3.5 to 1.5 eV as the density increases from 6.10¹³ to 3.10¹⁴ K atoms per cm². This loss is interpreted to be due to an excitation from below the Fermi level to the shifted K valence level Increasing the density further from 3.10¹⁴ to 6.10¹⁴ K atoms per cm² yields a loss peak that increases in energy from 1.5 to 2.3 eV. This loss peak merges into the surface-bulk plasmon complex for a thick K film and the energy vs density dependence is compatible with a plasmon excitation in the K layer.     

Theoretical integrated intensities for the 2ν2 and 2ν2-ν2 bands of HCN and DCN

Dipole moment functions, both perpendicular and parallel to the molecular axis, are calculated from the SCF and MRD-CI results of a previous study for the normal ν₂ bending vibrations of HCN and DCN. Vibrationally averaged dipole moments and the infrared transition matrix elements are then obtained from the dipole moment functions and vibrational wave functions. MRD-CI results, with known experimental values in parentheses, for HCN are 〈0|μ|0〉 = ?2.954(?2.985) D, 〈1|μ|1〉 = ?2.915(±2.942) D, 〈0|μ|1〉 = 0.148(0.147) D, 〈0|μ|2〉 = ?0.027 D, 〈1|μ|2〉 = 0.210 D. Calculated absolute intensities at 1 atm and 0°C for the (02⁰0) ← (000), (02⁰0) ← (010), and (02²0) ← (010) bands of HCN are 25 (40 ± 10 as estimated from spectra), 8.5, and 17.0 atm^?1 cm^?2, respectively. Results for DCN are also reported.     

Finite-temperature perturbation theory for the random directed polymer problem

We study the random directed polymer problem—the short-scale behavior of an elastic string (or polymer) in one transverse dimension subject to a disorder potential and finite temperature fluctuations. We are interested in the polymer short-scale wandering expressed through the displacement correlator 〈[δu(X)]²〉, with δu(X) being the difference in the displacements at two points separated by a distance X. While this object can be calculated at short scales using the perturbation theory in higher dimensions d > 2, this approach becomes ill-defined and the problem turns out to be nonperturbative in the lower dimensions and for an infinite-length polymer. In order to make progress, we redefine the task and analyze the wandering of a string of a finite length L. At zero temperature, we find that the displacement fluctuations 〈[δu(X)]²〉 ∝ LX ² depend on L and scale with the square of the segment length X, which differs from a straightforward Larkin-type scaling. The result is best understood in terms of a typical squared angle 〈α²〉 ∝ L, where α = ? _x u, from which the displacement scaling for the segment X follows naturally, 〈[δu(X)]²〉 ∝ 〈α²〉 X ². At high temperatures, thermal fluctuations smear the disorder potential and the lowest-order results for disorder-induced fluctuations in both the displacement field and the angle vanish in the thermodynamic limit L → ∞. The calculation up to the second order allows us to identify the regime of validity of the perturbative approach and provides a finite expression for the displacement correlator, albeit depending on the boundary conditions and the location relative to the boundaries.     

Anomalous shape of cyclotron resonance line in n-GaP in high magnetic fields

Cyclotron resonance in n-GaP has been observed at 119 μm in pulsed magnetic fields up to 410 kG. From the experiments with the magnetic field parallel to the 〈100〉, 〈110〉 and 〈111〉 axes, it is concluded that the transverse effective mass for electron is and that the anisotropy factor of the conduction band is K = 7.9^+3.2_?2.0. An anomalous shape of the absorption curve was found in the magnetic field directions parallel to the crystal axes 〈110〉 and 〈111〉.     

Cu(100) (2×22)R45°-O的表面结构与电子态的密度泛函研究

用第一性原理的总能计算研究了Cu(100))面的表面结构、弛豫以及氧原子的(2×22)吸附状 态.计算给出了Cu(100) (2×22)R45°-O吸附表面的结构参数，并得到了上述结构下氧吸附 的Cu(100)表面氧原子和各层Cu原子的电子态密度.计算得到的吸附表面功函数为4.58 eV ，与清洁Cu(100)表面功函数(～4.53 eV)几乎相同.吸附氧原子与最外层铜原子之间的垂直 距离约为0.02 nm，其能带结构体现出一定的金属性，同时由于Cu-O的杂化作用在费米能以 下约6.4 eV附近出现了局域的表面态.可以认为，在Cu(100) (2×22)R45°的氧吸附表面结 构下，吸附氧原子和衬底之间的结合主要来源于表面最外层铜原子与氧原子的相互作用. 关键词： Cu(100)(2×22)R45°-O表面 缺列再构 表面电子态     

Messung des Debye-Waller-Faktors für Elektroneninterferenzen an Alkalihalogenidkristallen

The influence of thermal vibrations on the electron diffraction intensities (50 keV) of polycrystalline alkalihalide foils (LiF, LiCl, NaF and NaCl) has been studied. The ring intensities were measured at foil temperatures 150 and 475 °K by means of a retarding field apparatus. From the intensities of all reflections, which behave kinematically, the Debye-Waller factor exp(?M) and the mean square displacement 〈u ²〉 for the different metal and halogen ions have been determined. The measured 〈u ²〉-values agree fairly well with theoretical values and with experimental results obtained from X-ray and neutron diffraction measurements.     

Field-induced uniaxial anisotropy in partially ordered Ni3Mn at low temperatures

A uniaxial anisotropy is induced in partially ordered MnNi alloys in the composition range near Ni₃Mn, by applying a magnetic field during cooling from room temperature to 77 K. The uniaxial anisotropy constant K_u depends on both the magnitude of the torque measuring field and that of the cooling field. The easy axis direction tends to be between the 〈100〉 and the direction of the cooling field. The value of K_u shows a maximum when the cooling field is applied along 〈100〉, amounting to 2 × 10⁴ crg/cm³. On the other hand, the crystalline anisotropy is not affected by field cooling. When the temperature is raised from 77 K to 300 K, neither K_u nor the rotational hysterisis loss is observed to have any critical temperature, for a torque measuring field of 20 kOe. As atomic ordering proceeds, these effects become smaller and appear to vanish in the perfectly ordered state.