Tilted Axis Rotation of ~(57)Mn in Covariant Density Functional Theory

The self-consistent tilted axis cranking covariant density functional theory based on the point-coupling interaction is applied to investigate the tilted axis rotation in ~(57)Mn.The observed data for band C are reproduced well with the assigned configuration config 1.The shears mechanism for magnetic rotation is examined by investigating microscopically the orientation of angular momentum and the corresponding contributions.It is found that config 1 and config 3 correspond to a rotation of high-K character.Config 2 corresponds to a rotation of magnetic character.However,due to the presence of electromagnetic transition B(M1) and B(E2),collective rotation plays an essential role in the competition with magnetic rotation.     

稀土区奇奇核πh1／2×vi13／2带B（M1）／B（E2）比值增强特性

在稀土区奇奇核πh1／2×vi13／2转动带中，系统地观测到随转动频率或角动量增加，B(M1)／B(E2)曲线表现出所谓parabola-1ike形状，即在增加到某一转动频率或自旋后，B(M1)／B(E2)比值快速增强。基于推转模型和粒子转子模型关于奇奇核二准粒子转动带磁偶极约化跃迁几率的描述，对稀土区双奇核的这一行为进行了讨论。指出该现象的发生与vi13/2准中子转动顺排特性密切相关。B(M1)／B(E2)比值在接近第二带交叉(即BC准中子对顺排)的较高频率处的增强效果，可以理解为主要来源于带交叉引起的波函数中混合四准粒子成分的结果。通过对B(M1)/B(E2)比值的增强效果发生在较低频率处的分析，对稀土区奇奇核πh1／2×vi13／2带角动量耦合图像有了进一步认识。It is systematically observed that the B(M1)/B(E2) plots with the increasing of rotational frequency, behaves as a so called parabola like shape in the π h11/2 νi13/2 bands of rare earth doubly odd nuclei (i.e., the B(M1)/B(E2) ratios increase rapidly after a certain rotational frequency). Such a phenomenon is discussed based on the formula of magnetic dipole reduced transition probability deduced from the Cranking Shell Model and Particle Rotor Model respectively. It is pointed out that, the occurrence of this behavior is closely related to the alignment nature of the νi 13/2 quasineutron. The increasing of B(M1)/B(E2) occurring at large frequency approaching the second BC crossing can be understood as mainly resulted from the mixing of wave function with the 4 quasiparticle band caused by the band crossing. Insight into the angular momentum coupling scheme between the quasiparticles and collective core in the πh11/2 νi 13/2 structures of rare earth doubly odd nuclei is gained by analyzing the increasing behavior of B(M1)/B(E2) ratios occurring at low rotational frequency.     

Quadrupole moment of the 11(-) intruder isomer in 196Pb and its implications for the 16(-) shears band head

The quadrupole moment of the 11(-) isomer in 196Pb has been measured by the level mixing spectroscopy method. This state has a pi(3s(-2)(1/2)1h(9/2)1i(13/2))11(-) configuration which is involved in most of the shears band heads in the Pb region. The first directly measured value of Q(s)(11(-)) = (-)3.41(66) b, coupled to the previously known quadrupole moment of the nu(1i(-2)(13/2))12(+) isomer allows us to estimate the quadrupole moment of the 16(-) shears band head as Q(s)(16(-)) = -0.32(10) b. The experimental values are compared to tilted axis cranking calculations, giving insight into the validity of the additivity approach to couple quadrupole moments and on the amount of deformation in the shears bands.     

Study of Three-Quasiparticle Band in 83 Kr

Excited states of ⁸³Kr, populated in the ⁷⁶Ge(¹¹B, 3npγ) reaction at a beam energy of 50 MeV, have been studied. The ΔI?=?1 band, built upon the 2,510.0 keV state, has been observed up to 5,639.4 keV with spin (27/2^???). Mean lifetimes have been measured up to spin 23/2^?? in ΔI?=?1 band using the Doppler shift attenuation method. The B(M1) rates derived from the measured lifetimes decrease smoothly with spin indicating that the angular momentum belonging to this band are generated by the shears mechanism.     

Study of magnetic-rotation in ~(82)Rb by g-factor measurements

Magnetic rotation in ⁸²Rb has been investigated for the first time by g-factor measurement of intra-band states of the magnetic-rotational band built on the 11- state. The g-factors were measured by a TMF-IMPAD method and calculated by a semi-classical model of independent particle angular momentum coupling assumption. The g-factors and deduced shears angles decrease with the increasing of spin along the band, illustrating a step-by-step alignment of the valence protons and neutrons. The rapid alignment of the valence neutrons leads to a decrease of g-factors. The present results vividly reveal the shears mechanism of magnetic rotation.     

Novel structure for magnetic rotation bands in Ni

The self-consistent tilted axis cranking relativistic mean-field theory based on a point-coupling interaction has been established and applied to investigate systematically the newly observed shears bands in ⁶⁰Ni. The tilted angles, deformation parameters, energy spectra, and reduced M1 and E2 transition probabilities have been studied in a fully microscopic and self-consistent way for various configurations and rotational frequencies. It is found the competition between the configurations and the transitions from the magnetic to the electric rotations have to be considered in order to reproduce the energy spectra as well as the band crossing phenomena. The tendency of the experimental electromagnetic transition ratios B(M1)/B(E2)$B(\mathrm{M}1)/B(\mathrm{E}2)$ is in a good agreement with the data, in particular, the B(M1)$B(\mathrm{M}1)$ values decrease with increasing spin as expected for the shears mechanism, whose characteristics are discussed in detail by investigating the various contributions to the total angular momentum as well.     

First Observation of the nu(17)-nu(4) Difference Bands of Diborane (10)B(2)H(6) and (11)B(2)H(6)

An analysis of the nu(17)-nu(4) difference bands near 800 cm(-1) of two isotopic species, (10)B(2)H(6) and (11)B(2)H(6), of diborane has been carried out using infrared spectra recorded with a resolution of ca. 0.003 cm(-1). In addition, the nu(17) band of (10)B(2)H(6) has been recorded and assigned. Since this band in (11)B(2)H(6) had already been studied (R. L. Sams, T. A. Blake, S. W. Sharpe, J.-M. Flaud, and W. J. Lafferty, J. Mol. Spectrosc. 191, 331-342 (1998)), it was possible to derive precise energy levels and Hamiltonian constants for the 4(1) vibrational states of both isotopic species. Copyright 2000 Academic Press.     

The interplay between the surface band structure and possible surface reconstructions of Mo(112)

The experimental band structure of Mo(112) and the effects by temperature and adsorbate are presented. A surface resonance, identified as crossing the Fermi level at about 1/3 from to of surface Brillouin zone, was observed to be very sensitive to both contamination and temperature. We find evidence of adsorbate and temperature induced reconstruction of the Mo(112) surface. Examination of low-energy electron diffraction (LEED) and scanning tunneling microscopy (STM) data provides evidence for an adsorbate induced reconstruction of the Mo(112) surface with periodicities consistent with the Fermi level crossing of the surface resonance. The reconstruction is found to occur at coverages as low as 0.03 Langmuirs of oxygen or carbon. The reconstruction and/or adsorbate affects the density of states and bands near the Fermi level of a ₁ symmetry. Received 3 March 1999 and Received in final form 1 October 1999     

Shears bands in the Pb region

The properties of the M1 bands in the Pb region are reviewed. They can be explained by ‘magnetic rotation’ which is a new concept in nuclear excitations. Spin and excitation energy along the bands are increased by the shears effect, a step-by-step alignment of large proton-particle and large neutron-hole spins into the direction of the total angular momentum. First evidence is presented for band termination connected with the closing of the shears.     

Structural,electronic, and optical properties of ZnO_(1-x)Se_x alloys using first-principles calculations

The structural, electronic, and optical properties of binary ZnO, ZnSe compounds, and their ternary ZnO 1-x Se x alloys are computed using the accurate full potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method in the rocksalt (B1) and zincblende (B3) crystallographic phases. The electronic band structures, fundamental energy band gaps, and densities of states for ZnO 1-x Se x are evaluated in the range 0 ≤ x ≤ 1 using Wu-Cohen (WC) generalized gradient approximation (GGA) for the exchange-correlation potential. Our calculated results of lattice parameters and bulk modulus reveal a nonlinear variation for pseudo-binary and their ternary alloys in both phases and show a considerable deviation from Vegard's law. It is observed that the predicted lattice parameter and bulk modulus are in good agreement with the available experimental and theoretical data. We establish that the composition dependence of band gap is semi-metallic in B1 phase, while a direct band gap is observed in B3 phase. The calculated density of states is described by taking into account the contribution of Zn 3d, O2p, and Se 4s, and the optical properties are studied in terms of dielectric functions, refractive index, reflectivity, and energy loss function for the B3 phase and are compared with the available experimental data.     

Theoretical investigation of the antimagnetic rotation in ~(104)Pd

The particle-number-conserving method based on the cranked shell model is used to investigate the antimagnetic rotation band in ~(104) Pd. The experimental moments of inertia and reduced B(E2) transition probabilities are reproduced well. The J~((2))/B(E2) ratios are also discussed. The occupation probability of each orbital close to the Fermi surface and the contribution of each major shell to the total angular momentum alignment as function of rotational frequency are analyzed. The backbending mechanism of the ground state band in ~(104) Pd is understood clearly and the configuration of the antimagnetic rotation after backbending is clarified. In addition, the crossing of a four quasiparticle state with this antimagnetic rotation band is also predicted. By examining the closing of the angular momenta of four proton holes towards the neutron angular momentum, the "two-shears-like" mechanism for this antimagnetic rotation is investigated and two stages of antimagnetic rotation in ~(104) Pd are clearly seen.     

Si(100)表面电子态的总电流谱研究

用自制的总电流谱仪研究了Si(100)2×1清洁表面以及H原子饱和吸附后的Si(100)1×1-2H双氢化相表面的电子态。在清洁表面上测得的空电子态位于价带顶以上0.7eV处,而占有电子态则在价带顶以下0.25,8.4和近12eV处。在双氢化相表面上还观测到处于价带顶以下两个诱导表面态。 关键词：     

High-Resolution Infrared and Millimeter-Wave Study of the Fermi-Coupled v(2) = 1 and v(3) = 2 States of DSiF(3)

The nu(2) (nu(eff.) 854.841 cm(-1)) and 2nu(3) infrared bands (nu(eff.) 840.083 cm(-1)) of DSiF(3) have been studied with a resolution of 2.5 x 10(-3) cm(-1). Moreover, millimeter-wave transitions in the v(2) = 1 and v(3) = 2 states up to J" = 33 have been measured. The assignments and fit of the poorly resolved, compressed cluster-type 2nu(3) IR transitions have been confirmed by a simultaneous study of the 2nu(3)-nu(3) band. The constant W = 5.116 cm(-1) of the Fermi interaction between the v(2) = 1 and v(3) = 2 levels has been determined from frequency effects which are in agreement with relative intensities of the nu(2) and 2nu(3) bands. The deperturbed (B(0) - B(v)) and (C(0) - C(v)) values of the states involved agree with their ab initio predictions within 7% in the worst case. Copyright 2001 Academic Press.     

Study of magnetic-rotation in 82Rb by g-factor measurements

Magnetic rotation in 82Rb has been investigated for the first time by g-factor measurement of intra-band states of the magnetic-rotational band built on the 11-state. The g-factors were measured by a TMF-IMPAD method and calculated by a semi-classical model of independent particle angular momentum coupling assumption. The g-factors and deduced shears angles decrease with the increasing of spin along the band, illustrating a step-by-step alignment of the valence protons and neutrons. The rapid alignment of the valence neutrons leads to a decrease of g-factors. The present results vividly reveal the shears mechanism of magnetic rotation.     

Tight—binding calculation of the electronic states of bulk—terminated GaAs（311）A and B surfaces

We have carried out theoretical investigations on the electronic structure of GaAs(311)A and GaAs(311)B surfaces. The bulk electronic structure of GaAs has been described by the second-neighbour tight-binding formalism and the surface electronic structure was evaluated via an analytic Green function method. First, we present the surface band structure together with the projected bulk band of both Ga-terminated and As-terminated for GaAs(311)A and GaAs(311)B surfaces, respectively. In each case, the number of surface states is determined, and the localized surface features and orbital properties of these surface states along Γ-Y-S-X-Γ high symmetry lines of the surface Brillouin zone are discussed. For the Ga-terminated GaAs(311)A (1×1) surface, we have tested two possible structure models, i.e. "the bridge site" and "the hollow site" models. In comparison with the angle-resolved photoelectron spectroscopy studied recently, the results have shown that the surface electronic states of the hollow site model are in good agreement with the experiments, whereas those of the bridge site model are not. So we have concluded that the hollow site model is favourable for the Ga-terminated GaAs(311) (1×1) surface and the bridge site model should be excluded.     

Band crossing in 162Dy: Characterisation of negative-parity yrast and yrare sequences

The crossing of an octupole band by a rotation-aligned two-quasiparticle band has been observed in detail in ¹⁶²Dy. Both the yrast and yrare states are identified from the band heads (I =2 and I = 5) to high spin (I ～ 14), with band crossing in both the even-spin and odd-spin sequences.     

Influence of giant angular resonances on the electromagnetic characteristics of low-lying states

The two-rotor model0 with the Feshbach projection operator method is applied for investigating the properties of the positive parity low-lying collective states in the rare earth nuclei. The calculations of the energy spectra, E2-transition probability and magnetic properties of the states of β- and γ-bands are carried out for the isotopes ^{164, 166, 168}Er. The B(M1) values from 1⁺ states to the ground band are estimated.     

(GaAs)1(AlAs)1(001)超晶格与闪锌矿结构Ga0.5Al0.5As合金虚晶能带的对应性

基于线性丸盒轨道原子球近似(LMTO-ASA)数值计算,比较(GaAs)₁(AlAs)₁(001)超晶格与闪锌矿结构Ga_0.5Al_0.5As合金虚晶能带本征态,发现它们可以用Ⅲ价和Ⅴ价原子平面的分波态进行统一描述,用这种方法详细分析超晶格与闪锌矿结构合金在布里渊区Γ,M(X)和R(L)诸点主要能带本征态之间的对应关系,讨论了超晶格布里渊区能带折叠对本征态的影响。 关键词：     

Alkali-metal-induced topological nodal line semimetalin layered XN2 (X= Cr,Mo, W)

Based on first principles calculations and the K·p effective model, we propose that alkali metal deposition on the surface of hexagonal XN₂ (X= Cr, Mo, W) nanosheets induces topologically nontrivial phases in these systems. When spin orbit coupling (SOC) is disregarded, the electron-like conduction band from N-p_z orbitals can be considered to cross the hole-like valence band from X-d²_z orbitals, thereby giving rise to a topological nodal line state in lithium-functionalized XN₂ sheets (Li₂MoN₂ and Li₂WN₂). Such band crossing is protected by the existence of mirror reflection and time reversal symmetry. More interestingly, the bands cross exactly at the Fermi level, and the linear dispersion regions of such band crossings extend to as high as 0.9 eV above the crossing. For Li₂CrN₂, the results reveal the emergence of a Dirac cone at the Fermi level. Our calculations show that lattice compression decreases the thickness of a Li₂CrN₂ nanosheet, leading to phase transition to a nodal line semimetal. The evolution of the band gap of Li₂XN₂ at the Γ point indicates that the nontrivial topological character of Li₂XN₂ nanolayers is stable over a large strain range. When SOC is included, the band crossing point is gapped out giving rise to quantum spin Hall states in Li₂CrN₂ nanosheets, while for Li₂MoN₂, the SOC-induced gap at the crossing points is negligible.     

Rovibrational Analysis of the nu(2) Band of Diazirine-d(2)

The gas-phase IR spectrum of the nu(2) (A(1), 1610.33 cm(-1)) band of the deuterated isotopomer of diazirine, D(2)CN(2), a three-membered ring compound which belongs to the molecular symmetry point group C(2v), has been studied at a resolution of about 0.005 cm(-1). This vibrational mode which can be approximately described as N&dbond;N stretching is widely perturbed. This is due to various interactions with the tetrad consisting of the binary combinations nu(6) + nu(7) (A(1)), nu(7) + nu(9) (A(2)), nu(5) + nu(6) (B(2)), and nu(5) + nu(9) (B(1)), which form a relatively isolated pentad together with nu(2) in the wavenumber region 1560-1610 cm(-1). A simultaneous upper state analysis of nu(2) from a pentad model including these resonances has been performed and a set of spectroscopic parameters has been obtained. Since the four combination bands of the pentad are dark states, only band centers could be determined; in addition for nu(5) + nu(9) and nu(7) + nu(9) also the term (B - C)/2 has been obtained. A number of Coriolis interaction constants and the vibrational resonance (with nu(6) + nu(7)) parameter have been calculated as well. Copyright 2001 Academic Press.