Symmetry role on the preedge X—ray absorption fine structure at the metal K edge

The preedge features in a system with “even”symmetry,apart from quadrupolar transition contribution,are mainly dipolar in character,associated with the existence of unoccupied states made up of mixed cation-4p with higher-neighboring cation-3d orbitals,and reflect the density of states due to the medium-range order of the system.In “odd“symmetry materials these preedge features ate the result of a transition from the ls to a final density of states of p symmetry due to an unsymmetrical mixing of the ligand wave functions with the central cation 3d orbitals,similar to atetrahedral configuration.These results are validated for Fe as a photoabsorber by comparing XAS spectra of Fe2SiO4(fayalite) to ab initio full multiple scattering calculations at the fe K edge,but pertain to all systems containing sixfold-coordinated cations.     

Hg L3 edge absorption study of the HgBa2CuO4＋δsuperconductor

The HgBa2CuO4 δ superconductor has been studied by high resolution Hg L3 x-ray absorption near-edge structure(XANES)spectroscopy.The XANES spectrum has been simulated by full multiple-scattering calculations in order to xplore the origin of different features in the experimental spectrum.The experimental Hg L3-edge spectrum could be ewll reproduced by considering a cluster of 85 atoms,containing 10 shell,within a radius of about 7 A from the central Hg atom.The low energy spectral feature in the XANES spectrum is found to be due to aransition from the Hg p states to the electronic states hybridized with higher shell Ba atoms.This implies that the transition features in the Hg L3-edge XANES are strongly influenced by medium range order effects unlike the case of L3 edge of 3d transition metals where short-range order is enough to describe the main transition feansition featrues.     

Type-Ⅱ Dirac Semimetal State in a Superconductor Tantalum Carbide

The exploration of topological Dirac semimetals with intrinsic superconductivity can be a most plausible way to discover topological superconductors. We propose that type-Ⅱ Dirac semimetal states exist in the band structure of TaC, a well-known s-wave superconductor, by using the first-principles calculations and the k· p effective model. The tilted gapless Dirac cones, which are composed of Ta d and C p orbitals and are protected by C_(4v) symmetry, are found to be below the Fermi level. The bands from Ta d orbitals are greatly coupled with the acoustic modes around the zone boundary, indicating their significant contribution to the superconductivity. The relatively high transition temperature ～10.5 K is estimated to be consistent with the experimental data. To bring the type-Ⅱ Dirac points close to chemical potential, hole doping is needed. This seems to decrease the transition temperature a lot, making the realization of topological superconductivity impossible.     

Theory of two-photon micromaser： competition among different transition processes

We have investigated the steady-state cavity-field properties of a single-mode two-photon micromaser when the atoms in a cascade three-level configuration are initially prepared in a mixture of the upper and intermediate states. The mean photon number, trapping state and sub-Poissonian effect are discussed with upper (intermediate)-state population changing from 1(0) to 0(1). These properties are very different from those in a pure two- or one-photon transition process, due to the competition among different transition processes. In particular, the trapping states of nonzero photons are discovered in this system under some conditions, which is contrary to the previous findings.     

Structural and electronic properties of atomic oxygen adsorption on Cu(111) surface:A first-principles investigation

By using the first-principles calculations,we have systematically investigated the adsorption of atomic oxygen on Cu(111) surface for a wide range of coverages Θ(from 0.11 to 1.00 ML) and adsorption sites.We found that the fcc-hollow site is the most stable site for oxygen adsorption.The adsorption energy decreases with increasing oxygen coverage due to the increasing repulsive interaction in the overlayer O adatoms.Except for coverage of 1.00 ML,the oxygen-induced lateral relaxations and bucklings are found in the outermost three Cu layers,and the hillock-like as well as ridge-like bucklings are also found for Θ=0.25 ML and Θ=0.75 ML as well as Θ=0.50 ML,respectively.With an increasing oxygen coverage,the work function increases and the surface dipole moment decreases.Electron transfer from the first layer Cu atoms to O adatoms indicates the O-Cu bond having some degree of ionic character,while the hybridization between O 2p and Cu 3d orbitals implies that it also has some degree of covalence character.Moreover,with the increasing oxygen coverage,more Cu 3d and O 2p states are empty thus weakening the binding of O/Cu(111) system,but increase in the PDOS at the Fermi level.This implies an enhancement in the metallic character of the O/Cu(111) system.     

Assignment of Photoelectron Spectra of MC2 （M= V, Cr, Fe, and Co）

Hybrid density functional theory （DFT） calculations are performed to study MC2 （M= V, Cr, Fe and Co） clusters in the neutral and anionic charge states. We find that the equilibrium geometries of MC2 and their anions are all cyclic structures with C2v symmetry, which agrees well with the previous theoretical studies. The Mulliken charge and spin populations of MC2 clusters and their anions are also calculated, and it is found that the electron charge transformations from anions to neutral molecules mainly take place on the M atoms. Time-dependent DFT is used to calculate the excited states, and a theoretical assignment for the features in the experimental photoelectron spectrum is given, which are in good agreement with the available experimental data.     

Simulating electron momentum spectra of iso-C2H2Cl2： A study of the core electronic structure

Electron momentum spectroscopy(EMS) has been used for the first time to study core electronic structure of isoC2H2Cl2. In the present work, the pronounced difference between ionization energies of two C1 score orbitals(2A1 and 3A1) is seen as a chemical shift of 3 eV, which is due to different chemical environments of the related carbon atoms. Both the calculated spherically averaged core electron momentum distributions(MDs) and three-dimensional electron momentum density maps show that these core molecular orbitals(MOs) 2A1and 3A1 exhibit strong atomic orbital characteristics in real and momentum space. However, the core states 2B2 and 4A1, which are almost degenerate and related to two equivalent atoms, exhibit notable differences between the momentum and position depictions. In contrast to the position space, the momentum density maps of these two core MOs highlight the interference effects which are due to the nuclear positions. The 2B2 orbital of iso-C2H2Cl2 is the antisymmetric counterpart of the 4A1 core orbital in real space. However, it relates to the 4A1 orbital by an exchange of maxima and minima in momentum space. Due to interference effects between electrons scattered from different atomic centers, modulations with a periodicity of 1.12 a.u. can be seen in the computed momentum densities, which tend to decay with increasing electron momenta. Accordingly, the EMS can not only effectively image the electronic structure of compounds by studying valence orbitals, but also provides direct information on the nature of the nuclear geometry by investigating the core states.     

Electronic structure of PCBM

We have studied the electronic structure of [6,6]-phenyl-C₆₁-butyric-acid-methyl-ester (PCBM) using synchrotron radiation photoelectron spectroscopy (PES) measurements and first-principles calculations. The PES spectrum of the entire occupied valence band is reported, which exhibits abundant spectral features from the Fermi level to ～24 eV binding energy. All the spectral features are broadened as compared with the cases of C₆₀. The reasons for the broadening are analysed by comparing the experimental data with the calculated energy levels and density of states. Special attention is paid to the analysis of the C₆₀ highest occupied molecular orbital (HOMO)-1 derived states, which can play a crucial role in the bonding at the interfaces of PCBM/polymer blenders or PCBM/electrodes. Besides the well-known energy level splitting of the C₆₀ backbone caused by the lowered symmetry, C 2p states from the side chain mix or hybridize with the molecular orbitals of parent C₆₀. The contribution of the O 2p states can substantially modify the PES spectrum.     

Test of Determination of (p,γ) Astrophysical S-Factors Using the Asymptotic Normalization Coefficients from Neutron Transfer Reactions

The asymptotic normalization coefficients （ANCs） for the virtual decay ^17 O→^16 O＋n are derived from the angular distributions of the 16 O（d, p）^17O reaction leading to the ground and first excited states of ^17O, respectively, using the distorted wave Born approximation and the adiabatic wave approximation. The ANCs of ^17F are then extracted according to charge symmetry of mirror nuclei and used to calculate the astrophysical S-factors of ^16 O（p, γ）^17 F leading to the first two states of ^17 F. The present results are in good agreement with those from the direct measurement. This provides a test of this indirect method to determine direct astrophysical S-factors of （P, γ） reaction. In addition, the S-factors at zero energy for the direct captures to the ground and first excited states of ^17 F are presented, without the uncertainty associated with the extrapolation from higher energies in direct measurement.     

Unified Symmetry of Nonholonomic System of Non-Chetaev＇s Type with Variable Mass in Event Space

The unified symmetry of a nonholonomic system of non-Chetaev＇s type with variable mass in event space is studied. The differential equations of motion of the system are given. Then the definition and the criterion of the unified symmetry for the system are obtained. Finally, the Noether conserved quantity, the Hojman conserved quantity, and a new type of conserved quantity are deduced from the unified symmetry of the nonholonomic system of non-Chetaev＇s type with variable mass in event space at one time. An example is given to illustrate the application of the results.     

Radiative decay from doubly to singly excited states of He via generalization of Laguerre-type orbitals： A non-orthogonal formalism

By taking full account of the non-orthogonality of the orbitals between the low-lying doubly excited states ¹P^o and the singly excited states ¹S^e and ¹²D^e of He, the corresponding radiative decay rates have been investigated theoretically via analytic generalized Laguerre-type atomic orbitals at a nearly numerical multi-configuration self-consistent field accuracy in a general non-orthogonal configuration interaction scheme. From these rates, we calculate the VUV photon emission and metastable atom spectra, and both are found to be in good qualitative agreement with recent excellent measurements. We obtain, successfully, the enhancement of the VUV photon spectrum, experimentally observed at the energy of (2s4p-4s2p)/(2p,3d) ¹P^o as compared with other nearby lying states. The mechanism proposed by Odling-Smee et al is verified, implying that taking appropriate account of the overlap existing between orbitals of the low-lying doubly excited and singly excited states (especially important for the compact orbitals) can reveal basic physical dominant mechanism and is crucial in understanding these spectra.     

Energetics and electronic structure of refractory elements in the dislocation of NiAl

Using DMol and the discrete variational method within the framework of the density functional theory,we study the alloying effects of Nb,Ti,and V in the [100](010) edge dislocation core of NiAl.We find that when Nb(Ti,V) is substituted for Al in the center-Al,the binding energy of the system reduces 3.00 eV(2.98 eV,2.66 eV).When Nb(Ti,V) is substituted for Ni in the center-Ni,the binding energy of the system reduces only 0.47 eV(0.16 eV,0.09 eV).This shows that Nb(Ti,V) exhibits a strong Al site preference,which agrees with the experimental and other theoretical results.The analyses of the charge distribution,the interatomic energy and the partial density of states show that some charge accumulations appear between the impurity atom and Ni atoms,and the strong bonding states are formed between impurity atom and neighbouring host atoms due mainly to the hybridization of 4d5s(3d4s) orbitals of impurity atoms and 3d4s4p orbitals of host Ni atoms.The impurity induces a strong pinning effect on the [100](010) edge dislocation motion in NiAl,which is related to the mechanical properties of the NiAl alloy.     

Effects of the 3d transition metal doping on the structural,electronic, and magnetic properties of BeO nanotubesEffects of the 3d transition metal doping on the structural,electronic, and magnetic properties of BeO nanotubesEffects of the 3d transition metal doping on the structural,electronic, and magnetic properties of BeO nanotubes

First-principles calculations have been performed on the structural, electronic, and magnetic properties of seven 3d transition-metal （TM） impurities （V, Cr, Mn, Fe, Co, Ni, and Cu） doped armchair （5,5） and zigzag （8,0） beryllium oxide nanotubes （BeONTs）. The results show that there exists a structural distortion around the 3d TM impurities with respect to the pristine BeONTs. The magnetic moment increases for V- and Cr-doped BeONTs and reaches a maximum for Mn-doped BeONT, and then decreases for Fe-, Co-, Ni-, and Cu-doped BeONTs successively, consistent with the predicted trend of Hund＇s rule to maximize the magnetic moments of the doped TM ions. However, the values of the magnetic moments are smaller than the predicted values of Hund＇s rule due to the strong hybridization between the 2p orbitals of the near O and Be ions of BeONTs and the 3d orbitals of the TM ions. Furthermore, the V-, Co-, and Ni-doped （5,5） and （8,0） BeONTs with half-metal ferromagnetism and thus 100% spin polarization character are good candidates for spintronic applications.     

Optical patterns in spatially coupled phase-conjugate systems

Various pattern evolutions are presented in one-and two-dimensional spatially coupled phase-conjugate systems (SCPCSs).As the system parameters change,different patterns are obtained from the period-doubling of kink-antikinks in space to the spatiotemporal chaos in a one-dimensional SCPCS.The homogeneous symmetric states induce symmetry breaking from the four corners and the boundaries,finally leading to spatiotemporal chaos with the increase of the iteration time in a two-dimensional SCPCS.Numerical simulations are very helpful for understanding the complex optical phenomena.     

Orbital Hybridization of the Ferroelectric Rb2Cd2 （SO4）3： Origin of Domain Walls

We perform first-principle calculations for the study of the orthorhombic Rb2Cd2 (SO4)3 structure. Electronic energy bands, total and partial densities of states are reported and analysed. It is found that oxygen atomic 2p electrons strongly hybridize with Rb/or Cd 4d and S 2p states, resulting in two-type ionic groups with weak couplings. It is shown that macroscopic domain walls originate from such weak-coupling ionic groups, arising at the cell boundaries. The asymmetric cation bonds (Rb-O and Cd-O) and the subsequent rotations of the S04 tetrahedra can lead to the driving force of the ferroelectric behaviour. The predicted pyroelectric current effects are observed experimentally in the ferroelectric phase.     

Mixed Symmetry Isomeric States in Nuclei

Mixed symmetry states are studied in the framework of the neutron-proton interacting boson model.It is found that some of the mixed symmetry states with moderate high spins change very fast with respect to the Majorana interaction.Under certain conditions,they become the yrast state or yrare state.These states are difficult to decay and become very stable.This study suggests that a possible new mode of isomers may exist due to the special nature in their proton and neutron degrees of freedom.     

Two-body exceptional points in open dissipative systems

We study two-body non-Hermitian physics in the context of an open dissipative system depicted by the Lindblad master equation.Adopting a minimal lattice model of a handful of interacting fermions with single-particle dissipation,we show that the non-Hermitian effective Hamiltonian of the master equation gives rise to two-body scattering states with state-and interaction-dependent parity-time transition.The resulting two-body exceptional points can be extracted from the trace-preserving density-matrix dynamics of the same dissipative system with three atoms.Our results not only demonstrate the interplay of parity-time symmetry and interaction on the exact few-body level,but also serve as a minimal illustration on how key features of non-Hermitian few-body physics can be probed in an open dissipative many-body system.     

Barrier Li Quantum Dots in Magnetic Fields

The methods for the few-body system are introduced to investigate the states of the barrier Li quantum dots (QDs) in an arbitrary strength of magnetic field. The configuration, which consists of a positive ion located on the z-axis at a distaneed from the two-dimensional QD plane (the x-y plane) and three electrons in the dot plane bound by the positive ion, is called a barrier Li center. The system, which consists of three electrons in the dot plane bound by the ion,is called a barrier Li QD. The dependence of energy of the state of the barrier Li QD on an external magnetic field B and the distance d is obtained. The angular momentum L of the ground states is found to jump not only with the variation orB but also with d.     

Effect of Metallic Film in Diamond Growth from an Fe—Ni—C System at High Temperature and High Pressure

The metallic film surrounding a diamond single crystal,which plays an important role the diamond growth from and Fe-Ni-C system,has been successfully investigated by using transmission-electron microscopy(TEM),Raman layer(near diamond)of the film by TEM and Raman spectroscopy,but a parallel relationship exists between the(111) plane of γ-(Fe,Ni) and the (100) plane of (Fe2Ni)3C in this region.Compared with that of the film has an increase of 0.9V.According to the microstructures on the film obtained by the TEM.Raman spectra,and XPS,the catalytic mechanism of the film may be assumed as follows.In the surface layer of the film,iron and nickel atoms in the γ-(Fe,Ni) lattice can absorb carbon atoms in the (Fe,Ni)3C lattice and make them transform to an sp^3-like state.Then carbon atoms with the sp^3-like structure are separated from the (Fe,Ni)3C and stack on the growing diamond crystal.This study provides a direct evidence for the diamond growth from a metallic catlayst-graphite system under high temperature and high pressure.     

Evolution of the 128-cm-1 Raman phonon mode with temperature in Ba(Fe1-xCox)2As 2 (x = 0.065 and 0.2)

We report electronic Raman scattering measurements on Ba(Fei_1-xCo_x)₂As₂（x = 0.065 and 0.2） single crystals with Raman shifts from 9 cm^-1 up to 600 cm^-1 in the symmetry of B_lg with respect to 1 Fe unit cell.When the crystals are cooled down,the evident quasielastic peaks of Raman spectra occur only in the crystal with x = 0.065,which is due to the contribution of orbital ordering between xz and yz Fe 3d orbitals,as we reported in another work.Here,we analyze the E_g phonon at 128 cm^-1,which has the same function form of its Raman tensors as those of xz and yz Fe 3d orbitals in these two crystals respectively.Unlike their electronic continuums,no anomalies are found in the E_g phonons of these two samples,which simply follows the expressions corresponding to the anharmonic phonon decay into acoustic phonons with the same frequencies and opposite momenta.Our results indicate that the structural and magnetic phase transition might be completely suppressed by chemical doping and there is not any indication of coupling between charge nematicity and E_g phonon mode from our experimental results,which is consistent with the results in our previous work.