Effect of bcc-fcc phase transition on the compton profiles of iron

The effect of the- or bcc-fcc phase transition on the electron momentum distribution and Compton profiles of iron has been theoretically examined by a band structure calculation in the two phases. The calculated band Compton profile for the bcc phase shows a good agreement with the experimental results by Phillips and Weiss. The calculated directional Compton profiles show significant changes while going from the bcc to the fcc phase.     

NO与C2H2的康普顿轮廓研究

基于第三代同步辐射光源, 在20 keV的入射X射线能量下测量了NO与C₂H₂分子的康普顿轮廓. 考虑到本次实验结果在p_z ≈ 0附近的统计精度达到了0.2%, 本文报道的NO和C₂H₂的康普顿轮廓可以作为严格检验理论的实验基准. 除此之外, 还分别采用HF方法及密度泛函方法选用不同的基组计算了NO 与C₂H₂康普顿轮廓. 通过对比实验结果与理论计算, 发现对于NO分子, 加入弥散函数基组理论计算结果与实验符合更好, 说明NO分子基态的电子分布较为弥散. 对于C₂H₂分子, HF方法理论计算的结果与实验符合较好.     

Compton profiles of heavy atoms by inelastic proton-electron scattering

So-called ion Compton profiles can be obtained if the recoiling electron after an inelastic ion-electron encounter is observed and energy analyzed. Electron recoil spectra induced by 21 MeV protons passing through thin Ag and Au foils are measured. It is demonstrated that the method is accurate enough to extract valence Compton profiles of Ag and Au from the data. The advantages and disadvantages compared to inelastic - or electron-electron scattering are discussed. It turns out that this new method for the measurement of Compton profiles is especially suitable for heavy elements and very thin or small targets (e.g. clusters).     

Fe~(24+)离子双电子复合以及和H_2 碰撞的共振转移与激发X射线发射过程的研究

以准相对论Hartree-Fock理论为基础,对Fe~(24+)离子KLn(n=L,M,N,O,P)共振激发态可能辐射衰变通道的双电子复合过程的共振强度进行了系统的理论计算研究,计算了KLL共振激发态谱项能级电偶极允许跃迁的共振强度和截面,在此基础上,根据已有H_2分子的实验Compton轮廓,进一步计算了能量在300—800 MeV范围内,抛射体Fe~(24+)离子俘获H_2分子靶电子的KLn(n=L,M,N,O,P)共振电荷转移与激发X射线发射截面,计算结果与最新实验值或者其他理论计算结果做了对比分析,研究表明,对于Fe~(24+)离子KLn(n=L,M,N,O,P)的双激发态,Kα辐射衰变通道对双电子复合过程的共振强度贡献最大,是起主导性作用的重要通道,Kα辐射衰变X射线的波长范围λ为1.850—1.880A,而非Kα辐射衰变的波长范围λ为1.460—1.601 A,两者共振X射线的波长位置并不重叠。     

Room temperature Compton profiles of conduction electrons in α-Ga metal

Room temperature Compton profiles of momentum distribution of conduction electrons in α -Ga metal are calculated in band model. For this purpose, the conduction electron wave functions are determined in a temperature-dependent non-local model potential. The profiles calculated along the crystallographic directions, (100), (010), and (001) are found to be nearly isotropic. This conclusion is in reasonable agreement with experimental observations     

Monte-Carlo simulation on Compton double scattering of polarized X-rays

A Monte-Carlo simulation of energy spectra of Compton double scattered X-rays has been made as functions of the incident energy of elliptically polarized X-rays and the atomic number of samples having different shapes and volumes. This simulation is based on the previous one made by one of the authors (N.S.), in which completely circularly polarized γ-rays were only assumed, and is improved to meet the multiple scattering correction on experimental Compton profiles measured with linearly or elliptically polarized synchrotron radiations. The results are compared with two experiments in reasonable agreement.     

Analysis of the 3-dimensional electron distribution in silicon using directional Compton profile measurements

A method of reconstructing the electron momentum density (p), and its Fourier transform,B(t), from a series of directional Compton profiles is described. It is based on a double Fourier inversion technique and an expansion in lattice harmonic functions. The effect of random errors has been analysed, and the implications for the data collection discussed. We have used the reconstruction technique to obtain (p) andB(t) for silicon from six directional Compton profiles measured with 412 KeV gamma-radiation. The experimental result is in good agreement with earlier measurements and with available solid state theories. A recent Wannier function calculation for silicon using orthogonalised bond orbitals provides a useful tool for identifying the physical origins of the observed anisotropies. A comparison between the information presented in position and momentum space shows that the ease of interpretation depends upon the degree to which the various interactions give rise to localised features in each representation.     

Electron momentum distributions and compton profiles of some molecules with FSGO model

The electron momentum distributions and the Compton profiles (within the impulse approximation) of H₂, LiH, methane, water, acetylene, ethylene, ethane cyclopropane and cyclobutane have been calculated using the floating spherical Gaussian orbital (FSGO) wavefunctions. The agreement of the single-FSGO Compton profiles with the corresponding experimental or the Hartree-Fock (HF-SCF) theoretical ones is fairly good in most of the cases examined. The advantages and drawbacks of using the FSGO model for the calculation of Compton profiles are discussed.     

Anisotropy in the compton profile of copper

Directional Compton profiles of high statistical accuracy are measured by means of a 412 keV gamma-ray Compton spectrometer. The experimental anisotropies are in very satisfactory agreement with earlier measurements and there is good qualitative agreement between the experimental data and a recent band structure calculation. Quantitatively, however, the experimental anisotropy is significantly smaller than predicted by theory.A simple model calculation based on the Seitz approximation, in which higher order Fermi surface volumes all of spherical shape are taken into account in obtaining the momentum density, demonstrates that the major contribution to the Compton profile anisotropy in copper is due to the hybridization which has mixedd-electrons and nearly-free electrons in the top band. Any fine structure in the theoretical anisotropy due to the detailed shape of the Fermi surface cannot be resolved in the present experiment.The potential of analysing the electronic structure of transition metals in terms ofB(r), the Fourier transform of the momentum density, is discussed in detail. The major contribution to the anisotropy arises from localised peaks inB(r) centered on the sites of the translational lattice. Within the Seitz approximation it could be shown that these secondary maxima are caused by the presence of localisedd-electrons in the highest partly occupied band. In conclusion we anticipate that a proper treatment of electron correlation would produce a marked quantitative improvement in the agreement between the present experimental data and the Compton profiles obtained from current band structure calculations.     

Electron momentum distribution in multiply-ionized neon atoms

We present momentum-space properties of multiply ionized neon atoms as a function of the degree of ionization of the atom. In particular, we have calculated the Compton profiles of all possible ionized states of neon atoms with electronic configurations 1s^m2sⁿ2p^q, m=1-2, n=0-2, q=0-6. The radial single-electron radial wave functions, obtained from the Hartree-Fock atomic model, were converted into momentum space wave functions by applying appropriate Fourier transformation. The values of the Compton profiles from the present calculation can be used to interpret experimental cross sections of variously ionized neon atoms colliding with other atoms. Compton profiles of neutral neon atoms, available in the literature, are in excellent agreement with the present calculation.     

Compton profile of x rays and the momentum distribution functions of valence electrons in ZnSe

The momentum distribution functions of valence electrons are constructed from the measured Compton profile of cubic ZnSe. The Compton profile of ZnSe was measured using x rays (=0.071 nm, h=17.4 keV). The state of the valence electrons in ZnSe was investigated by comparing the experimental Compton profiles and the momentum distribution functions with those calculated theoretically with allowance for the change of the wave functions of the valence electrons in the crystal.Translated from Izvestiya Vysshikh Uchebnykh, Zavedenii, Fizika, No. 7, pp. 25–28, July, 1980.     

Electron momentum density, band structure, and structural properties of SrS

The electron momentum density, the electronic band structure, and the structural properties of SrS are presented in this paper. The isotropic Compton profile, anisotropies in the directional Compton profiles, the electronic band structure and density of states are calculated using the ab initio periodic linear combination of atomic orbitals method with the CRYSTAL06 code. Structural parameters of SrS—lattice constants and bulk moduli in the B1 and B2 phases—are computed together with the transition pressure. The computed parameters are well in agreement with earlier investigations. To compare the calculated isotropic Compton profile, measurement on polycrystalline SrS is performed using 5Ci-²⁴¹Am Compton spectrometer. Additionally, charge transfer is studied by means of the Compton profiles computed from the ionic model. The nature of bonding in the isovalent SrS and SrO compounds is compared on the basis of equal-valenceelectron-density profiles and the bonding in SrS is found to be more covalent than in SrO.     

Aspects of nucleon Compton scattering

We consider the spin-averaged nucleon forward Compton scattering amplitude in heavy baryon chiral perturbation theory including all terms to order . The chiral prediction for the spin-averaged forward Compton scattering amplitude is in good agreement with the data for photon energies110 MeV. We also evaluate the nucleon electric and magnetic Compton polarizabilities to this order and discuss the uncertainties of the various counter terms entering the chiral expansion of these quantities.     

On the bremsstrahlung background correction to the high-energy Compton spectroscopy

methodology for bremsstrahlung (BS) background correction to extract a true Compton profile in high-energy Compton scattering experiments is presented. The BS background profiles for Hg, computed within the Born approximation, are estimated for different values of incident energy. It is seen for the first time that the BS background contribution in high-energy Compton profile experiments like those employing third generation synchrotron radiation sources comes out to be significant and non-linear. Further, it is found that the incorporation of BS correction in data reduction of such an experiment performed on Hg at 662 keV energy helps in reconciliation of theory and experiment.     

Molecular Compton profiles from SCF-MO wavefunctions

Compton profiles are derived from ab initio SCF-MO wavefunctions calculated for cyclopropane, propene, aziridine, ethanimine, ethenamine, oxirane, acetaldehyde and formamide using Dunning's gaussian orbital basis. Good agreement with the experimental profile is found for formamide. The differences between the profiles for the cyclic and acyclic isomers are only slightly larger than the experimental accuracy that can presently be achieved. The cyclic compounds have slightly broader profiles and there are no significant differences arising from strain. Comparison with profiles derived from localized orbital contributions indicate that the localized orbital approach is essentially valid for these systems.     

Electron correlation effects in the momentum distribution of highly oriented pyrolytic graphite

Absolute Compton profiles of highly oriented pyrolytic graphite have been determined using ¹⁹⁸Au 412 keV gamma radiation. The anisotropy in the electron momentum density between Compton profiles measured parallel to the c-axis and averaged over the basal plane have been compared with a recent pseudopotential calculation of Chou et al. Excellent agreement is found over the entire momentum range studied. Differences between absolute Compton profiles J_theory(p_z − J_exp (p_z) vindicates a correlation correction to take account of the electron-electron Coulomb interactions.     

Al,Ti,Cu,Mo原子的K壳层电离截面的理论计算

 电子离子碰撞过程是模拟激光等离子体的超热电子的能谱和产额的主要过程之一。基于相对论性的电子离子碰撞的K壳层的电离截面理论,计算了Al,Ti,Cu,Mo原子的K壳层的电子离子碰撞截面,结果和最近的文献实验数值和其它理论数值进行了比较,计算结果可用来模拟激光等离子体的超热电子能谱和产额。     

Atomic Compton profiles within different exchange-only theories

The impulse Compton Profiles (CPs) J(q) and the expectation values for some inert gas atoms (He-Kr) are computed and compared within the Harbola-Sahni (HS), Hartree-Fock (HF) theories and a Self-Interaction-Corrected (SIC) density functional model. The Compton profiles for excited states of helium atom are also calculated. While the calculated CPs are found to generally agree, they differ slightly from one another for small values of the Compton parameter q and are in good agreement for large q values. The expectation values within the three theories are also found to be comparable. The HS formalism is seen to mimic HF reasonably well in the momentum space, establishing the logical consistency of the former. Received: 11 December 1998 / Received in final form: 20 April 1999