Application of maximum entropy method for the study of electron density distribution in SrS, BaS and PuS using powder X-ray data

A study of the electronic structure of the three sulphides, SrS, BaS and PuS has been carried out in this work, using the powder X-ray intensity data from JCPDS powder diffraction data base. The statistical approach, MEM (maximum entropy method) is used for the analysis of the data for the electron density distribution in these materials and an attempt has been made to understand the bonding between the metal atom and the sulphur atom. The mid-bond electron density is found to be maximum for PuS among these three sulphides, being 0.584 e/Å3 at 2.397 Å. SrS is found to have the lowest electron density at the mid-bond (0.003 e/ų) at 2.118 Å from the origin leaving it more ionic than the other two sulphides studied in this work. The two-dimensional electron density maps on (100) and (110) planes and the one-dimensional profiles along the bonding direction [111] are used for these analyses. The overall and individual Debye-Waller factors of atoms in these systems have also been studied and analyzed. The refinements of the observed X-ray data were carried out using standard softwares and also a routine written by the author     

High resolution electron density mapping for LiF and NaF by maximum entropy method (MEM)

High resolution maximum entropy method (MEM) electron density maps have been elucidated for LiF and NaF using reported X-ray structure factors. The ionic nature of the bonding between constituent atoms in both the systems is found to be well pronounced and clearly seen from the electron density maps. The resolution of the present MEM maps is 0.063 Å per pixel for LiF and 0.072 Å per pixel for NaF along the three crystallographic axes. The electron density at the middle of the bond along [111] is found to be 0.0673 e/ų for LiF and 0.003 e/ų for NaF showing the different ionic strengths of the bonding. The electron density along [100] and [110] has also been drawn and analyzed. The inequality in the ionicity for the individual atoms and the electron content for different ionic radii have also been analyzed and compared with already published results. The wR_MEM obtained from MEM analysis is 0.3% for LiF and 0.79% for NaF.     

Local structure of the high-temperature thermoelectric material PbTe using the maximum entropy method (MEM) and pair distribution function (PDF)

The electron density distribution and the local structure of the high temperature thermoelectric material PbTe has been studied. Powder X-ray data set of PbTe is analyzed in terms of cell parameter, thermal vibration parameters, 1D, 2D and 3-dimensional electron density distributions. The bonding between the atoms using the maximum entropy method (MEM) and bond-length distribution using pair distribution function (PDF) have been analyzed. Both the pictorial and the numerical results of electron density and PDF studies show mixed ionic and covalent characters in PbTe.     

Analysis on experimental valence charge density in germanium at RT and 200 K

The electronic structure and hence the valence charge distribution of germanium at 296 and 200 K has been elucidated from structure factors measured by X-ray diffraction experiment using maximum entropy method (MEM) and multipole model. The methods adopted here are used to extract the fine details of the charge density distribution in the valence region. The charge density evaluated using both the models along the bond path and at the mid bond positions are compared and found to confirm the covalent bond existing in the solid. Topology of the charge density in the crystal is analysed and the critical points determined reveal unique spatial arrangement of valence charge in the direction normal to the bonding direction. The Laplacian of the charge density is also analysed for the understanding of the spatial distribution and the partitioning of the valence charge. The local charge concentration and the mapping of the electron pairs of the Lewis and valence shell electron pair repulsion (VSEPR) models have been done using electron localization function (ELF) and localized orbital locator (LOL).     

An investigation on the bonding in MgO,CaO, SrO and BaO from the MEM electron density distributions

The bonding in MgO, CaO, SrO and BaO has been studied using the electron density distribution maps obtained utilizing the reported X-ray data by the statistical approach maximum entropy method (MEM). The ionic/covalent nature of the bonding and the interaction between the atoms are clearly revealed by the maps. The bonding in these systems is shown two-dimensionally on the (100) and (110) planes and the one-dimensional electron density profiles along (100), (110) and (111) directions have also been plotted using MEM electron densities. The electron density at the saddle point between the ions has been estimated using these profiles and compared with the available reported results. The resolution of these maps is high and hence these maps can be regarded as the most precise electron density distributions seen inside the chosen materials. The electron content of the doubly ionic oxygen and the cations are estimated from the three-dimensional MEM electron densities by assuming spheres of various radii. The histograms drawn with [F_Mem(k)−F_Obs(k)]/σ(k) versus the number of reflections show the validity of the approach and the appropriateness of the Gaussian weighting scheme used in the analysis.     

Single crystal X-ray analysis of the electronic structure of the thermoelectric material Sn1?xGexTe

The precise bonding and the electronic structure of the thermoelectric material Sn_1−x Ge _x Te with two different doping levels viz., x = 0.12 and x = 0.25 have been determined using single crystal X-ray data and maximum entropy method (MEM). The thermal vibration parameters of the individual atoms in these two systems have also been studied and reported. The electron densities at the middle of the bond along [1 0 0] direction are found to be 0.346 e/?³ and 0.359 e/?³ for x = 0.12 and 0.25, respectively, showing different strengths of the bonding.     

Role of buried ultra thin interlayer silicide on the growth of Ni film on Si(100) substrate

The presence of a buried, ultra-thin amorphous interlayer in the interface of room temperature deposited Ni film with a crystalline Si(100) substrate has been observed using cross sectional transmission electron microscopy (XTEM). The electron density of the interlayer silicide is found to be 2.02 e/?³ by specular X-ray reflectivity (XRR) measurements. X-ray diffraction (XRD) is used to investigate the growth of deposited Ni film on the buried ultra-thin silicide layer. The Ni film is found to be highly textured in an Ni(111) plane. The enthalpy of formation of the Ni/Si system is calculated using Miedema’s model to explain the role of amorphous interlayer silicide on the growth of textured Ni film. The local temperature of the interlayer silicide is calculated using enthalpy of formation and the average heat capacity of Ni and Si. The local temperature is around 1042 K if the interlayer compound is Ni₃Si and the local temperature is 1389 K if the interlayer compound is Ni₂Si. The surface mobility of the further deposited Ni atoms is enhanced due to the local temperature rise of the amorphous interlayer and produced highly textured Ni film. Received: 2 March 2000 / Accepted: 28 March 2000 / Published online: 11 May 2000     

Si/Gen/Si(001)异质结薄膜的掠入射荧光X射线吸收精细结构研究

利用掠入射荧光X射线吸收精细结构(XAFS)方法研究了在400℃的温度下分子束外延生长的Si/Ge_n/Si(001)异质结薄膜(n=1，2，4和8个原子层)中Ge原子的局域环境结构.结果表明，在1至2个Ge原子层(ML)生长厚度的异质结薄膜中，Ge原子的第一近邻配位主要是Si原子.随着Ge原子层厚度增加到4ML，Ge原子的最近邻配位壳层中的Ge-Ge配位的平均配位数增加到1.3.当Ge原子层厚度增加到8ML时，第一配位壳层中的Ge-Ge配位占的比例只有55%.这表明在400℃的生长条件下，Ge原子有很强的迁移到Si覆盖层的能力.随着Ge层厚度从1 增加到2，4和8ML，Ge原子迁移到Si覆盖层的量由0.5ML分别增加到1.5，2.0和3.0ML.认为在覆盖Si过程中Ge原子的迁移主要是通过产生Ge原子表面偏析来降低表面能和Ge层的应变能. 关键词： XAFS n/Si(001)异质膜')" href="#">Si/Ge_n/Si(001)异质膜 迁移效应     

Indirect to direct gap transition in low-dimensional nanostructures of Silicon and Germanium

The electronic band structures of Si and Ge low-dimensional nanostructure such as nanofilms and nanowires have been calculated using first principles based on density functional theory (DFT) with the generalized gradient approximation (GGA). The calculation results show that a direct band gap can be obtained from Si orientation [100] or in Ge orientation [111] confined low dimensional nanostructure. However, an indirect band gap is still kept in the Si orientation [111] or in the Ge orientation [110] confined low dimensional nanostructure. The calculation results are interesting and the transition mechanism from indirect to direct band gap in low dimensional nanostructures is given in the physical structures model.     

Electron density distribution in GaAs using MEM

Electron density distribution of GaAs is determined by means of the maximum entropy method (MEM) using reasonably good X-ray data collected at room temperature and 200 K. The bonding electron distributions are clearly visible in the MEM map and the mixed covalent-ionic character in GaAs is evidenced. The density distributions at 200 K show more condensed electronic clouds as compared to the room temperature map, preserving the trend in the bonding characters. The electron densities at the middle of the bond are 0.79 and 0.70 e/ų at 200 K and at room temperature, respectively. The refined harmonic thermal factors are in good agreement with the published values.     

Photoelectron diffraction effects in XPS angular distributions from GaAs(110) and Ge(110) single crystals

Angular distribution measurements of XPS intensities have been made for various spectral lines from GaAs(110) and Ge(110) single-crystal surfaces. Observed angular distribution curves (ADC's) showed steep intensity variations and sharp peaks due to X-ray photoelectron diffraction (XPED) phenomena. The effects of the type of transition process (photoelectron or Auger), electron kinetic energy and crystal structure on the XPED patterns were examined. Considerably different ADC patterns were observed for high-energy photoelectrons and Auger electrons and for low-energy photoelectrons. ADC's for Ga 3d, As 3d and Ge 3d showed almost the same patterns for scans of the type [110] → [100] → [1$\text{1}$0], but they showed substantially different patterns for [110] → [11$\text{1}$] → [00$\text{1}$] scans. These features correspond well with the structural characteristics of GaAs and Ge crystals. A discussion of the applicability of XPS angular distribution measurements to the geometric analysis of crystal surfaces is presented.     

Ultrathin multilayer of Fe and Ge: structure and magnetic properties

Metal-semiconductor multilayers are interesting, artificial structures as prospective candidates for spin injection devices. A Fe–Ge multilayer sample with very thin individual layers (few crystallographic planes) has been deposited by sputtering on Si[1 0 0] substrate. We have characterized the structure of this multilayer sample using X-ray diffraction, X-ray reflectometry and neutron reflectometry. The magnetic moment density in the ferromagnetic Fe layer has been obtained by polarized neutron reflectometry and the bulk magnetic behavior of the thin film by SQUID magnetometer measurements. We found that the film is a soft ferromagnet at room temperature with a substantially reduced magnetic moment of the Fe atoms.     

The electron distribution in superconducting alloys: II. Room temperature analysis of Cr3Si and comparison with V3Si

The charge distribution in Cr₃Si a non-superconducting alloy of the A-15 family was obtained from accurate X-ray diffraction data. The deformation density in the bond between two adjacent Cr atoms in Cr₃Si is 0.17 eA^?3, about three times lower than the density observed in the isomorphous V₃Si structure. Integration of the charge around the Cr and Si atoms leads to a best estimate of 1.3–1.9 electrons for the charge transfer from the Si to three Cr atoms as compared to 1.8 – 2.4 electrons transfered from the Si to the three V atoms in V₃Si.     

第一性原理研究[112]硅锗异质结纳米线的电子结构与光学性质

基于密度泛函理论体系下的广义梯度近似,本文利用第一性原理方法着重研究了[112]晶向硅锗异质结纳米线的电子结构与光学性质.能带结构计算表明:随着锗原子数的增加,[112]晶向硅锗纳米线的带隙逐渐减小;对Si_(36)Ge_(24)H_(32)纳米线施加单轴应变,其能量带隙随拉应变的增加而单调减小.光学性质计算则表明:随着锗原子数的增加,[112]硅锗纳米线介电函数的峰位和吸收谱的吸收边均向低能量区移动;而随着拉应变的增大,吸收系数峰值呈现出逐渐减小的趋势,且峰位不断向低能量区移动,上述结果说明锗原子数的增加与施加拉应变均导致[112]硅锗纳米线的吸收谱产生红移.本文的研究为硅锗异质结纳米线光电器件研究与设计提供一定的理论参考.     

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.     

Crystal chemistry of layered carbide, Ti3(Si0.43Ge0.57)C2

 The crystal structure of a layered ternary carbide, Ti₃(Si_0.43Ge_0.57)C₂, was studied with single-crystal X-ray diffraction. The compound has a hexagonal symmetry with space group P6₃/mmc and unit-cell parameters a=3.0823(1) Å, c=17.7702(6) Å, and V=146.21(1) Å³. The Si and Ge atoms in the structure occupy the same crystallographic site surrounded by six Ti atoms at an average distance of 2.7219 Å, and the C atoms are octahedrally coordinated by two types of symmetrically distinct Ti atoms, with an average C-Ti distance of 2.1429 Å. The atomic displacement parameters for C and Ti are relatively isotropic, whereas those for A (=0.43Si+0.57Ge) are appreciably anisotropic, with U₁₁ (=U₂₂) being about three times greater than U₃₃. Compared to Ti₃SiC₂, the substitution of Ge for Si results in an increase in both A-Ti and C-Ti bond distances. An electron density analysis based on the refined structure shows that each A atom is bonded to 6Ti atoms as well as to its 6 nearest neighbor A site atoms, whether the site is occupied by Si or Ge, suggesting that these bond paths may be significantly involved with electron transport properties.     

Isotopically engineered Si and Ge for spintronics and quantum computation

Si, Ge as well as SiGe structures are the promising materials for spintronics and quantum computation due to the fact that in both crystals only one isotope (²⁹Si and ⁷³Ge) has nuclear spin. As a result, isotope engineering of Si and Ge permits to control the density of nuclear spins and vary the spin coherence time, a crucial parameter in spintronics. In the first part we discuss the NMR study of nuclear spin decoherence in Ge single crystals with different abundance of the ⁷³Ge isotope. It was observed that the slow component of the dephasing process is elongated with depletion of Ge crystal with isotope ⁷³Ge. The second part is devoted to the development of the Kane's model of nuclear spin-based quantum computer, which uses the nuclear spin of ³¹P impurity atoms in a ²⁸Si matrix as quantum bits (qubits). We discuss a new method of placing ³¹P atoms in a ²⁸Si based on neutron-transmutation-doping of isotopically engineered Si and Ge. In the proposed structure, interqubit coupling is due to indirect hyperfine interaction of ³¹P nuclear spins with electrons localized in a ²⁸Si quasi-one-dimensional nanowire, which allows one to control the coupling between distant qubits.     

An experimental check of the electron distribution function in a current carrying plasma

The local current density obtained by means of Thomson scattering measurements (with a component of the scattering vector k along the current direction) [1] has been compared with the local current density obtained by means of magnetic field measurements made using a magnetic probe inserted in the plasma. A better agreement has been found between the two kinds of measurements when the scattered signals have been treated on the assumption of the Spitzer-Härm electron distribution function than on the assumption of the displaced Maxwellian one for the current carrying plasma.     

Nature of contrast in Ge/Si(111) layers in scanning tunneling microscopy in the presence of Bi and Sb surfactants

It is known that the use of Bi surfactant (unlike Sb) upon the growth of Ge layers on Si(111) increases the contrast between Ge and Si atoms in a scanning tunneling microscope. This makes it possible to distinguish the Ge and Si surfaces. This effect is studied using computer simulation based on the density functional theory. To explain the observed difference between the Ge and Si layers, both structural and electronic effects are considered. The local density of electronic states, as well as the corresponding decay length to vacuum, has been calculated for each of the surfaces. The simulation results have been compared to the previous scanning tunneling microscopy data.     

X-Ray standing wave analysis of bismuth implanted in Si(110)

Perfect crystal silicon samples implanted with 60 KeV Bi atoms along the [110] surface normal direction were analyzed with X-ray standing waves. Two reflection orders, (220) and (440) were used with synchrontron radiation to study systematically the impurity distribution function at 5 different doses ranging from 0.6 to 10×10¹⁴ Bi atoms/cm². The analysis reveals the substitutional Bi position connected with a lattice expansion and the formation of precipitates at higher Bi doses as well as estimates for the Bi vibrational amplitude.