ESR studies on sputtered amorphous SiC,SiGe and GeC films

We have investigated how the ESR signals change with compositions of the binary alloys. Two signals originating from two components are interacting rather strongly with each other and narrowed somewhat by exchange interaction. The origin of the ESR signals has been made clear by comparing those at X-band and Q-band.     

Experimental and theoretical Compton profiles of Be, C and Al

The results of Compton profile measurements, Fermi momentum determinations, and theoretical values obtained from a linear combination of Slater-type orbital (STO) for core electrons in beryllium; carbon and aluminium are presented. In addition, a Thomas-Fermi model is used to estimate the contribution of valence electrons to the Compton profile. Measurements were performed using monoenergetic photons of 59.54 keV provided by a low-intensity Am-241 γ-ray source. Scattered photons were detected at 90° from the beam direction using a p-type coaxial high-purity germanium detector (HPGe). The experimental results are in good agreement with theoretical calculations.     

Investigation of Ge and C layer deposition on a Si substrate using SIMS profiling

Structures grown using the technique of molecular-beam epitaxy during deposition of carbon and/or germanium atoms on an Si(111) surface were investigated experimentally and theoretically. Experimental profiles of in-depth component distribution were obtained using SIMS-profiling, whereas a complex technique of computer simulation taking into account diffusion and ballistic processes was applied for the calculated profiles.     

SCF-Xα studies of the electronic structures of C,Si and Ge oxides

SCF-Xα scattered wave cluster MO calculations are presented for the oxyanions CO₃^?2, CO₄^?4, SiO₃^?2, SiO₄^?4, SiO₆^?8, GeO₄^?4 and GeO₆^?8. A comparison of the calculations with available X-ray spectral data shows good agreement. The MO diagrams for CO₃^?2 and CO₄^?4 are found to be quite similar, suggesting that the four coordinate oxyanion is not inherently unstable; therefore a quartz polymorph of CO₂ may become stable at high pressure. On the other hand, the valence region width of SiO₃^?2 is much smaller than that of SiO₄^?4; thus the three-coordinate Si oxyanion is expected to be highly unstable. For the Ge oxyanions the average valence region width is substantially larger in the six-coordinate than in the four-coordinate form, suggesting a preference for octahedral coordination. These observations indicate that although the valence region width is only one factor affecting the total energy of a system, it is predictive of favored coordination number according to the following principle: a change from a higher to a lower coordination number oxyanion of a given cation, Mⁿ⁺, will be favorable if the lower coordinate form has a wider valence region at its equilibrium internuclear distance.     

Compton profile study of V3Ge and Cr3Ge

In this paper the results of a Compton profile study of two polycrystalline A15 compounds, namely, V₃Ge and Cr₃Ge, have been reported. The measurements have been performed using 59.54 keV γ-rays from an ²⁴¹Am source. The theoretical Compton profiles have been computed for both the compounds using ab-initio linear combination of atomic orbitals (LCAO) method employing CRYSTAL98. For both the A15 compounds, the isotropic experimental profiles are found to be in good overall agreement with the calculations. The comparison points out residual differences in V₃Ge whereas for Cr₃Ge the differences are within experimental error. The behaviour of valence electrons in the two iso-structural compounds has been examined on the scale of Fermi momentum. The valence electron distribution seems to be dominated by the metallic constituents rather than Ge and two compounds show covalent nature of bonding which is larger in V₃Ge compared to Cr₃Ge.      

原子康普顿轮廓的解析计算

利用变分原理和冲量近似,给出了原子康普顿轮廓的解析计算方法。基于该方法具体导出了第一和第二周期元素各轨道电子的康普顿轮廓解析表达式,并绘制了各轨道电子的康普顿轮廓在Q=0-4范围内的变化情况。通过与文献结果的比较,验证了本文计算方法和结论的可靠性。     

原子康普顿轮廓的解析计算

利用变分原理和冲量近似,给出了原子康普顿轮廓的解析计算方法 .基于该方法具体导出了第一和第二周期元素各轨道电子的康普顿轮廓解析表达式,并绘制了各轨道电子的康普顿轮廓在Q=0-4范围内的变化情况.通过与文献结果的比较,验证了本文计算方法和结论的可靠性.     

Calculation of the Compton profiles of vanadium,niobium and their dihydrides

We have calculated the Compton profiles of V, Nb, VH₂ and NbH₂ using the self-consistent augmented plane wave (APW) method within the local-density approximation of Hedin-Lundqvist. The results are compared with other theoretical works and available experiments. In going from the pure metals to the metal dihydrides we observe significant changes in the directional Compton profiles due to their different band structures.     

Compton profiles of trigonal and amorphous selenium

Compton profiles of trigonal and amorphous Selenium were measured with ²⁴¹Am γ-radiation using two crystalline and amorphous samples of identical geometric dimensions. As a result the difference profiles of amorphous and polycrystalline Se are reported and discussed. The valence electron Compton profile of the polycrystalline phase is compared to SCOPW-calculations by Krusius.     

High pressure solid state amorphization of Si,Ge and solid solutions Si:GaAs,Ge:GaSb

Abstract

The bulk amorphous tetrahedral semiconductors (Si, Ge. Si_0.89(GaAs)_0.11, Ge_1?x(GaSb)_x (0.12<X<I)) were obtained using solid state amorphization. The disordering process occurs at the decompression of high pressure phases Si II, Gell at low temperatures and of solid solutions Sill: GaAs, GeII: GaSb at room temperature. The structure and stability of the obtained phases were investigated     

Fourier transformed Compton profiles of semiconductors

The Fourier transformed Compton profiles of several semiconductors are calculated by using a set of realistic Wannier functions. The results obtained in silicon, where experimental information exists, are used to test the one-electron approximation. The study of a series of semiconductors shows the effect of their electronic structure on the Compton scattering.     

Selective adsorption of C60 on Ge/Si nanostructures

Selective adsorption of C60 on nanoscale Ge areas can be achieved, while neighboring Si(111) areas remain uncovered, if the whole surface is initially terminated by Bi. Fullerene chemisorption is found at Bi vacancies which form due to partial thermal desorption of the Bi surfactant. The growth rate and temperature dependence of the C60 adsorption were measured using scanning tunneling microscopy and are described consistently by a rate equation model. The selectivity of the C60 adsorption can be traced back to an easier vacancy formation in the Bi layer on top of the Ge areas compared to the Si areas. Furthermore, it is also possible to desorb C60 from Ge areas, allowing the use of C60 as a resist on the nanoscale.     

Surface diffusion of Si,Ge and C adatoms on Si （001） substrate studied the molecular dynamics simulation

Depositions of Si, Ge and C atoms onto a preliminary Si (001) substrate at different temperatures are investigated by using the molecular dynamics method. The mechanism of atomic self-assembling occurring locally on the flat terraces between steps is suggested. Diffusion and arrangement patterns of adatoms at different temperatures are observed. At 900 K, the deposited atoms are more likely to form dimers in the perpendicular [110] direction due to the more favourable movement along the perpendicular [110] direction. C adatoms are more likely to break or reconstruct the dimers on the substrate surface and have larger diffusion distances than Ge and Si adatoms. Exchange between C adatoms and substrate atoms are obvious and the epitaxial thickness is small. Total potential energies of adatoms and substrate atoms involved in the simulation cell are computed. When a newly arrived adatom reaches the stable position, the potential energy of the system will decrease and the curves turns into a ladder-like shape. It is found that C adatoms can lead to more reduction of the system energy and the potential energy of the system will increase as temperature increases.     

Momentum densities and Compton profiles of alkali-metal atoms

It is assumed that the dynamics of valence electrons of alkali-metal atoms can be well accounted for by a quantum-defect theoretic model while the core electrons may be supposed to move in a self-consistent field. This model is used to study the momentum properties of atoms from³Li to³⁷Rb. The numerical results obtained for the momentum density, moments of momentum density and Compton profile are found to be in good agreement with the results of more detailed configuration-interaction calculations for the atom³Li. Similar results for¹¹Na,¹⁹K and³⁷Rb are compared with the corresponding Hartree-Fock-Roothaan values only, for want of data from other realistic calculations