Electronic Structure Analysis of USiO4

Uranium is a member of Actinides and plays important role in nuclear science and technology. Electronic and structural investigations of actinide compounds attract major interest in science. The electronic structure and chemical bonding of coffinite USiO4 are investigated by X-ray Absorption Fine Structure spectroscopy （XAFS）. U L3- edge absorption spectrum in USiO4 is compared with U L3-edge spectra in UO2 and UTe due to their different electronic and chemical structures. The study presents XANES （x-ray Absorption Near-Edge Structure） and Extended XAFS （EXAFS） calculations of USiO4 thin films. The full multiple scattering approach has been applied to the calculation of U L3 edge XANES spectra of USiO4, UO2 and UTe, based on different choices of one electron potentials according to Uranium coordinations by using the real space multiple scattering method FEFF 8.2 code.     

INVESTIGATION OF BONDING IN NANO—SiO2 BY Si L2，3 X—RAY ABSORPTION NEAR—EDGE STRUCTURE SPECTROSCOPY

The Si L2,3 X-ray absorption near-edge structure(XANES) can be used to probe the local structure around Si and derive electronic information of the unoccupied s- and d-like partial density of states in nano-size SiO2.We present Si L2,3-edge for three different size silicates acquired by total electron yield(TEY) at the photoemission atation of Beijing Synchrotron Radiation Facility (BSRF).The Si L2,3-edge spectra are interpreted based on ab initio full multiple-scattering(MS) calculation.The Si L2,3-edge of nano-size materials has XANES similar to that of α-quartz.The similarities between the Si L2,3-edge shapes attest to a common molecular-orbital picture of their Si-O bonding and the same coordination state.However,a considerable broadening of Si L2,3-edge XANES spectra as decrease of particle size is also an indicative of polyhedral distortions.     

Total electron yield mode for XANES measurements in the energy region of 2.1——6.0 keV

The total electron yield (TEY) mode has been developed successfully for XANES measurements at Beamline 4B7A of BSRF (Beijing Synchrotron Radiation Facility). Its performance was studied by measuring sulphur K-edge XANES of three CdS samples (mixed with graphite powder as an electric conductor) with different concentration: 75%, 50% and 25%. The data are collected in TEY mode and fluorescence yield (FY) mode respectively for comparison. The results demonstrate that the TEY spectra of three samples agree well with each other after the background is subtracted and normalized. The measured XANES spectra by TEY mode without bias and with 100V bias are almost identical to one another, but the signal-to-noise ratio of spectra measured without bias is better than that with 100V bias. The consistency of the self-absorption corrected FY spectra and TEY spectra are within 10% for the three samples.     

Chemical Structure of HfO2/Si Interface with Angle-Resolved Synchrotron Radiation Photoemission Spectroscopy

Interracial chemical structure of HfO2/Si （100） is investigated using angle-resolved synchrotron radiation photoemission spectroscopy （ARPES）. The chemical states of Hf show that the Hf 4f binding energy changes with the probing depth and confirms the existence of Hf-Si-O and Hf Si bonds. The Si 2p spectra are taken to make sure that the interracial structure includes the Hf silicates, Hf silicides and SiOx. The metallic characteristic of the Hf-Si bonds is confirmed by the valence band spectra. The depth distribution model of this interface is established.     

X-ray spectra of high temperature tungsten plasma calculated with collisional radiative model

Tungsten is regarded as an important candidate of plasma facing material in international thermonuclear experimental reactor （ITER）, so the determination and modeling of spectra of tungsten plasma, especially the spectra at high temperature were intensely focused on recently. In this work, using the atomic structure code of Cowan, a collisional radiative model （CRM） based on the spin-orbit-split-arrays is developed. Based on this model, the charge state distribution of tungsten ions is determined and the soft X-ray spectra from high charged ions of tungsten at different temperatures are calculated. The results show that both the average ionization charge and line positions are well agreed with others calculations and measurements with discrepancies of less than 0.63% and 1.26%, respectively. The spectra at higher temperatures are also reported and the relationship between ion abundance and temperature is predicted in this work.     

Local hydrated structure of an Fe2+/Fe3+ aqueous solution: an investigation using a combination of molecular dynamics and X-ray absorption fine structure methods

The hydrated shell of both Fe2+ and Fe3+ aqueous solutions are investigated by using the molecular dynamics (MD) and X-ray absorption structure (XAS) methods. The MD simulations show that the first hydrated shells of both Fe2+ and Fe3+ are characterized by a regular octahedron with an Fe-O distance of 2.08 for Fe2+ and 1.96 for Fe3+, and rule out the occurrence of a Jahn-Teller distortion in the hydrated shell of an Fe2+ aqueous solution. The corresponding X-ray absorption near edge fine structure (XANES) calculation successfully reproduces all features in the XANES spectra in Fe2+ and Fe3+ aqueous solution. A feature that is located at energy 1 eV higher than the white line (WL) in an Fe3+ aqueous solution may be assigned to the contribution of the charge transfer.     

Common electronic band gaps and similar optical properties of ZnO nanotubes

Electronic and optical properties of single-walled zinc oxide （ZnO） nanotubes are investigated from the firstprinciples calculations. Electronic structure calculations show that ZnO nanotubes are all direct band gap semiconducting nanotubes and the band gaps are relatively insensitive to the diameter and chirality of tubes. The origin of the common electronic band gaps of ZnO nanotubes is explained in terms of band-folding from the two-dimensional band structure of graphite-like sheet. Moreover, the optical properties such as dielectric function and energy loss function spectra of different ZnO nanotubes are very similar, relatively independent of diameter and chirality of tubes. The calculated dielectric function and loss function spectra show a moderate optical anisotropy with respect to light polarization.     

Micro-Raman spectroscopy of single leukemic cells

The Raman spectra from leukemic cell line （HL60） and normal human peripheral blood mononuclear cells （PBMCs） are obtained by confocal micro-Raman spectroscopy using near-infrared laser （785 nm） excitation. The scanning range is from 500 to 2000 cm^-1. The two average Raman spectra of normal PBMCs and carcinoma cells have clear differences because their structure and amount of nucleic acid, protein, and other major molecules are changed. The spectra are also compared and analyzed by principal component analysis （PCA） to demonstrate the two distinct clusters of normal and transformed cells. The sensitivity of this technique for identifying transformed cells is 100%.     

Spin-Triplet Andreev Reflection in Ferromagnet/Ferromangnet/s-Wave Superconductor Junctions

Four-component Bogoliubov-de Gennes equations are applied to study the tunnelling conductance spectra G（ E） of half-metallic ferromagnet/ferromagnet/s-wave superconductor tunnel junctions. It is found that only for noncollinear magnetizations, there exists nonzero G（ E） structure within the energy gap, which is a signature of appearance of the novel Andreev reflection and spin-triplet pairing correlations.     

Model Potential Calculations of Oscillator Strength Spectra of Rydberg Li Atoms in External Fields

By combining the B-spline basis set with model potential （B-spline ＋ MP）, we present oscillator strength spectra of Rydberg Li atoms in external fields. The photoabsorption spectra are analyzed. Over the narrow energy ranges considered in this paper, the structure of the spectra can be independent of the initial state chosen for a given atom. Our results are in good agreement with previous high-precision experimental data and theoretical calculations, where the R-matrix approach together with multichannel quantum defect theory （R-matrix＋MQDT） was used. It is suggested that the present methods can be applied to deal with the oscillator strength spectra of Rydberg atoms in crossed electric and magnetic fields.     

Zero-field splitting parameters and local structures for tetragonal Cr2＋ centers in Cr2＋-doped ZnSe semiconductors

The inter-relation between zero-field splitting （ZFS） parameters and local lattice structures of the （CrSe4）6 clusters in ZnSe semiconductors has been established by using the complete diagonalization （of the energy matrix） method. On the basis of this, the local lattice distortions, the ZFS parameters D, a, F and the optical spectrum for Cr2＋ ions doped into ZnSe are theoretically investigated, and the contributions of the spin singlets have been taken into account. The calculated ZFS parameters are in good agreement with the experimental values. From our calculations, the tetragonal distortion parameters AR = 0.091A and Aθ = 4.28° of Cr2＋ in ZnSe are acquired, and the results suggest that there exists a tetragonal expansion distortion for the local lattice structure of （CrSe4）6- clusters in ZnSe crystals. The influence of the spin singlets on ZFS parameters is also discussed, indicating that the contributions to ZFS parameters a and F cannot be ignored.     

A complex first-principles study of the L2,3-edge XANES spectra and crystal field effects for divalent 3d ions in cubic ZnS

A detailed first-principles analysis of the L_2,3 X-ray absorption near edge structure (XANES) spectra, crystal field strength 10Dq, covalent effects and molecular orbitals (MO) position for all divalent 3d ions from Sc²⁺ to Cu²⁺ in cubic ZnS is performed in the present paper. The calculations were done in the framework of the first-principles fully relativistic discrete variational multi-electron (DVME) based on numerical solution of the Dirac equation with the local density approximation. As a result of the performed calculations, the L_2,3 XANES spectra for all considered ions were calculated and assigned in terms of the electron configurations involved into the absorption transitions; fairly good agreement with available experimental data for Ti²⁺, Mn²⁺, Fe²⁺, Co²⁺ and Ni²⁺ is demonstrated. Experimental XANES spectra for Sc²⁺, V²⁺, Cr²⁺, Cu²⁺ not reported previously were also calculated for the sake of completeness of the present study to enable a systematic analysis of all calculated results for the whole series considered. It was shown that the L₃ and L₂ bands shift to the higher energies on increasing a 3d ion atomic number. In addition, the separation between the L₃ and L₂ bands, the crystal field strength 10Dq and mixture between the 3d ion and sulfur wave functions increase along the considered series, from Sc²⁺ to Cu²⁺. On the other hand, all orbitals of the 3d ions systematically lower down in the same direction. The above formulated trends were confirmed by the experimental data on the crystal field splittings and nephelauxetic effect.     

Local electronic structures at selected sites of intermetallic perovskites Mn3MeX (Me=divalent metal,X=N,C)

Summary We have measured the XANES (X-ray absorption near edge structure) spectra on the manganese and metal MeK-edges of the intermetallic perowskites Mn₃MeX (X=N, Me=Mn, Cu, Zn, Ga, Sn; X=C, Me=Ga, Sn) to investigate the distribution on the partial density of the empty states. The information on the local electronic structure at the two differents sites, obtained from the spectra in the first 10 eV above the onset, is discussed in terms of one-electron band model. The relative shape changes in the spectra between the different compounds are explained by the different magnitude of hybridization between the electronic states of different atoms and/or the filling of the empty band by the electrons supplied by the substituted metal. Moreover, information about the local geometrical structure has been obtained from the (10÷50) eV range of the spectra.

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Riassunto La distribuzione della densità parziale degli stati vuoti nelle perovskiti intermetalliche Mn₃MeX (X=N, Me=Mn, Cu, Zn, Ga, Sn; X=C, Me=Ga, Sn) è stata studiata mediante spettroscopia XANES (X-ray absorption near edge structure) alle soglieK del Mn e del metallo Me. Le informazioni sulla struttura elettronica locale di entrambi i siti, ottenute dall’analisi dei primi 10 eV degli spettri XANES, sono discussed in termini di un modello proposto. Il cambiamento relativo della forma negli spetttri dei diversi composti è posto in relazione alla differente ibridizzazione tra stati di atomi diversi e/o dal riempimento degli stati della banda vuota con elettroni forniti dal metallo sostituente. Sono state anche ottenute informazioni sulla struttura geometrica locale analizzando gli spettri nell’intervallo da 10 a 50 eV.

     

Three-Party Quantum State Sharing of an Arbitrary Unknown Two-Qubit State Based on Entanglement Swapping and Bell-State Measurements

We propose a scheme for sharing an arbitrary unknown two-qubit state among three parties by using a four-qubit cluster-class state and a Bell state as a quantum channel. With a quantum controlled phase gate （QCPG） operation and a local unitary operation, any one of the two agents has the access to reconstruct the original state if he/she collaborates with the other one, whilst individual agent obtains no information. As all quantum resource can be used to carry the useful information, the intrinsic efficiency of qubits approaches the maximal value. Moreover, the present scheme is more feasible with present-day technique.     

Electron Dispersion in Liquid Alkali and Their Alloys

Ashcroft＇s local empty core （EMC） model pseudopotential in the second-order perturbation theory is used to study the electron dispersion relation, the Fermi energy, and deviation in the Fermi energy from free electron value for the liquid alkali metals and their equiatomic binary alloys for the first time. In the present computation, the use of pseudo-alloy-atom model （PAA） is proposed and found successful. The influence of the six different forms of the local field correction functions proposed by Hartree （H）, Vashishta Singwi （VS）, Taylor （T）, lehimaru-Utsumi （IU）, Farid et al. （F）, and Sarkar et al. （S） on the aforesaid electronic properties is examined explicitly, which reflects the varying effects of screening. The depth of the negative hump in the electron dispersion of liquid alkalis decreases in the order Li --→ K, except for Rb and Cs, it increases. The results of alloys are in predictive nature.     

B~0-B~0 Mixing in Local Gauged Baryon and Lepton Numbers

Using the effective Hamiltonian method, we analyze the B0-B0 mixing in the extension of the standard model （SM） where baryon number and lepton number are local gauge symmetries. The numerical results indicate the correction from the extra particles to the mass difference ArnB is significant. There is a 60% enhancement compared to the SM prediction for AraB at most, which agrees with the current experimental result.     

Electron states scattering off line edges on the surface of topological insulator

We study the local density of states （LDOS） for electrons scattering off the line edge of an atomic step defect on the surface of a three-dimensional （3D） topological insulator （TI） and the line edge of a finite 3D TI, where the front surface and side surface meet with different Fermi velocities, respectively. By using a S-function potential to model the edges, we find that the bound states existed along the step line edge significantly contribute to the LDOS near the edge, but do not modify the exponential behavior away from it. In addition, the power-law decaying behavior for LDOS oscillation away from the step is understood from the spin rotation for surface states scattering off the step defect with magnitude depending on the strength of the potential. Furthermore, the electron refraction and total reflection analogous to optics occurred at the line edge where two surfaces meet with different Fermi velocities, which leads to the LDOS decaying behavior in the greater Fermi velocity side similar to that for a step line edge. However, in the smaller velocity side the LDOS shows a different decaying behavior as x-1/2, and the wavevector of LDOS oscillation is no longer equal to the diameter of the constant energy contour of surface band, but is sensitively dependent on the ratio of the two Fermi velocities. These effects may be verified by STM measurement with high precision.     

Classification of Bipartite and Tripartite Qutrit Entanglement Under SLOCC

We classify biqutrit and triqutrit pure states under stochastic local operations and classical communication. By investigating the right singular vector spaces of the coefticient matrices of the states, we obtain explicitly two equivalent classes of biqutrit states and twelve equivalent classes of triqutrit states respectively.     

Anomalous Scaling of Surface Growth Equations with Spatially and Temporally Correlated Noise

Based on the scaling idea of local slopes by Lopez et al. [Phys. Rev. Lett. 94 （2005） 166103], we investigate anomalous dynamic scaling of （d ＋ 1）-dimensional surface growth equations with spatially and temporally correlated noise. The growth equations studied include the Kardar-Parisi-Zhang （KPZ）, Sun-Guo-Grant （SGG）, and Lai-Das Sarma-Villain （LDV） equations. The anomalous scaling exponents in both the weak- and strong-coupling regions are obtained, respectively.