Mapping energy bands in layer compounds from the angular dependence of ultraviolet photoemission

Photoelectron energy spectra have been measured on the layer compounds 1T?TaSe₂ and 1T?TaS₂ at various polar angles of emission. The azimuthal angle was set to select only those photoelectrons propagating in a plane containing the ГMLA points of the Brillouin zone. The results are used to map energy-vs-wave-vector curves which are found to compare favorably with the first principles calculations of Mattheiss.     

Absorption optique du niobium en couches minces entre 0,32 ET 5,5 eV. interpretation par la theorie des bandes d'energie

Niobium optical conductivity has been determined from reflexion and transmission data measured, at room temperature, on polycrystalline thin films in the 0.32–5.50 eV spectral range. The films have been deposited in ultra high vacuum and the measurements carried out in situ. Structures are observed at -.55, 2.3, 3.0 and 4.4 eV and tentatively identified with interband transitions in fairly good agreement with the band structure calculated by Mattheiss. In addition, we compare our results with recent experiments on niobium.     

Photo field-emission spectroscopy of optical transitions in the band structure of tungsten

Photo field-emission currents of clean and barium-covered tungsten tips in a sligthly modified FEM-configuration have been measured under UHV-conditions by modulating monochromatic mercury arc radiation and phase-sensitive detection. From Fowler-Nordheim plots of the field-emission currents field strength and work function were determined as usual. The photo field-emission current—voltage characteristics show various slopes and shoulders which are dependent on excitation energy, work function, and applied field. The shoulders are interpreted to indicate optical transitions, whose final and initial energies are evaluated from the excitation energy and the Schottky lowering of the barrier maximum. A comparison with the band structure of tungsten as calculated by Mattheiss or Christensen and Feuerbacher demonstrates that apart from single nondirect transitions from or to band extrema direct (k-conserving) transitions are prevailing. Some properties of this new method for the investigation of band structure details are given.     

Superconductivity and structural instability in SrTiO3

Mattheiss has recently calculated the effects of the 105°K structural phase transition on the conduction band and Fermi surface of SrTiO₃. The implications of this calculation for the microscopic understanding of superconductivity in SrTiO₃ are explored. In particular, coupling constants for electron-soft phonon interactions are evaluated. Certain pieces of Fermi surface are coupled very strongly to the soft mode which drives the structural instability, but these pieces are depopulated in the distorted phase. It is concluded that, contrary to a suggestion of Appel, soft phonon modes do not affect superconductivity in SrTiO₃.     

Vacuum ultraviolet reflectivity and band structure of SrTiO3 and BaTiO3

The room temperature near-normal incidence reflectance spectra for SrTiO₃ and BaTiO₃ have been measured in the energy region 10 to 32 eV. The optical constants for the region 0 to 32eV have been derived from a Kramers-Kronig analysis by including earlier measurements for the low energy region. For SrTiO₃ five peaks in the Ti3d derived conduction band density of states have been found on the basis of experimental data only, neglecting excitonic effects. The energies of these peaks are in excellent agreement with peaks in the density of states calculated by Mattheiss. The results for BaTiO₃ could not be interpreted as unambiguously in such a scheme. Alternatively, some of the transitions could be interpreted as being due to core level excitons.     

Energieabhängigkeit der Isochromatenstruktur von Wolfram im Energiebereich von 0,15 bis 6 keV

A systematic investigation is presented of the variation of isochromat structures with threshold voltage (quantum energies). With a double focusing X-ray monochromator highly resolved bremsstrahlung isochromats of tungsten are measured in the quantum energy range from 0.15 to 6 keV. Crystals with lattice constants up to about 50 Å could be used as dispersing devices. The initial parts of the isochromats (primary structure) turned out to be essentially independent of quantum energy. With the high resolution of the monochromator at quantum energies below 0.9 keV a fine structure in the primary structure of the corresponding isochromats could be observed. This fine structure is in qualitative agreement with a theoretical density of states calculated by Mattheiss. The following parts of the isochromats (secondary structure) depend strongly on quantum energy. These structures can be understood by the influence of characteristic energy losses in the target of the primary electrons.     

Spectral density of surface states for TiO and VO: (001) surface

We present a calculation of the spectral density of states for crystals of TiO and VO with (001) cleaved surfaces. The transfer matrix formalism is employed, with a hamiltonian including the O 2p and the metal 3d orbitals. Slater-Koster parameters obtained by Mattheiss (1972) from a bulk calculation are used. The results are obtained at three special points in the 2D Brillouin zone for three different (001) planes: surface plane, plane immediately below it and bulk plane. In the neighborhood of the point M there is an intrinsic surface state and a surface resonance due to the hybridization between ligand and metal orbitals. The surface state has mixed e_g and p_z symmetry along the Σ symmetry line and lies above the Fermi level. No surface relaxation or reconstruction is considered.     

Microscopic theory of electron-phonon interaction and superconductivity of BaPb1−xBixO3

Electron-phonon coupling coefficients in BaPb_1−xBi_xO₃ are calculated microscopically on the basis of the tight-binding band model which utilizes energy band structures obtained with the use of the self-consistent LAPW method by Mattheiss and Hamann. Assuming the rigid-band model we calculate, as a function of Bi concentration x, the dimension-l less electron-phonon coupling constant λ in McMillan's strong-coupling theory of superconductor. We obtain large values of λ such as λ>1 for x>0.1. The origin of this large electron-phonon coupling is ascribed to: (i) the hybridization between 2pσ orbitals of 0 atoms and 6s orbitals of Pb or Bi atoms is large in the conduction band, (ii) this σ-bonding is strongly affected by a vibrational motion of 0 atoms in the direction connecting the 0 and Pb (Bi) atoms, and (iii) the mass of 0 atoms is light. We also evaluate superconducting transition temperature T_c as a function of x on the basis of the McMillan-Allen-Dynes equation. The results explain semi-quantitatively the observed x-dependence of T_c.     

Specific heat anomaly of single phase YBa2Cu3O7-δ at superconducting transition temperature

The specific heat of single phase YBa₂Cu₃O_7-δ has been measured using non-adiabatic method between 4.2K and 120K. There is a specific heat anomaly Δc at 90K (about 3.2% of total specific heat) approximately, due to superconducting transition. From the measured value of ΔC and transition temperature T_c, the electronic density of state at Fermi level N(E_F) and Sommerfeld parameter γ calculated are 2.55±0.30states/eV.Cu-atom and 2.77±0.30 mJ/mole.K², respectively. The experimental result of N(E_F) is consistent with that of the band calculation by Mattheiss. The Debye temperature above T_c in this material deduced from Debye function is about 340K. Below 20K, the relation C=γ'T+βT³ is satisfied. But the value of γ' is smaller. That means, most of the electrons have formed superconducting Cooper pairs which give no contribution to specific heat below 20K.     

通过基矢光前量子化方法对π介子的研究

为研究介子的性质,通过基矢光前量子化方法获得介子的光前波函数。基失光前量子化是一种在哈密顿量体系下基于量子场论的非微扰方法。在哈密顿量中我们考虑了动能项、基于全息色动力学的横向禁闭势、与横向禁闭势互补的纵向禁闭势和基于QCD的夸克-胶子相互作用。我们的基矢空间包括最低阶的两个Fock空间,即领头阶■与次领头阶■。根据所得的光前波函数我们计算了介子衰变常数以及(基于领头Fock空间的)电磁半径,这些结果与粒子数据手册(PDG)上的结果相近。此外,我们计算了(基于领头Fock空间的)介子部分子分布,QCD演化后,与原先的结果相近(蓝江山等,Phys Rev Lett,2 019,122:172 001.),能够很好地描述费米国家实验室(FNAL)与欧洲核子中心(CERN)的实验数据。     

Quantum self-consistent approach to the charge gap of the quasi-one-dimensional organic conductors

We apply an extended quantum self-consistent method, in which quantum fluctuations are taken into account, to the bosonization Hamiltonian to investigate analytically the charge gap in the quasi-one-dimensional (1D) organic conductors at quarter-filling described by the 1D Hubbard model with dimerization and alternate potential on site. It is shown that either dimerization or alternate potential gives rise to the enhancement of the charge gap. Our results are compared with those of the numerical and the other analytical theories. Our results are also consistent with the experimental data of the actual organic materials when the effect of nearest-neighbor Coulomb interaction is taken into account.     

A microscopic study of the finite two-dimensional trapped bose atomic gas

Using the static fluctuation approximation, finite two-dimensional Bose gas systems, trapped in a harmonic potential, are investigated. The interparticle potential is taken as a δ-function. The chemical potential, condensate fraction, total energy, and heat capacity are calculated as functions of the temperature for different values of the interaction strength and of the number of particles. Our results show that interacting bosons trapped in a harmonic potential have a similar behavior to that of the ideal system. These results conform with those obtained using different many-body theories, such as the semi-classical two-fluid model and the Hartree–Fock approximation.     

Stabilization of one-dimensional soft-core and singular model atoms

Ultrastrong-field one-electron atom photoionization in one dimension reexamined. The applicability of soft-core and “cusp” potentials as models of a 1D hydrogen atom is revised in the context of the stabilization phenomenon. Our ab initio numerical simulations reveal that the results obtained using the 1D smoothed Coulomb potential and those obtained for Coulomb potential with a singularity strongly disagree.     

EVALUATION OF EFFECTIVE POTENTIAL FOR GROSS-NEVEU MCDEL WITH TADPOLE DIAGRAM METHOD

The effective potential of Gross-Neveu model with o(1/N) corrections is calculated by using tadpole diagrams and dimensional regularization technique. After the high order of the effective potential is taken into account the continuous symmetry will not be violated while the discrete chiral symmetry still remains broken. This provides an interesting example of Coleman's theorem in two-dimensional field theory. The calculation results are in agreement with those of R.G. Root who had summed up a sort of infinite diagrams. Our conclusion is also consistent with that of the variational method based on BCS wave functions.     

Direct absorption of gas-phase atomic hydrogen by si(100): A narrow temperature window

We discuss the thermal conductivity of a chain of coupled rotators, showing that it is the first example of a 1D nonlinear lattice exhibiting normal transport properties in the absence of an on-site potential. Numerical estimates obtained by simulating a chain in contact with two thermal baths at different temperatures are found to be consistent with those based on linear response theory. The dynamics of the Fourier modes provides direct evidence of energy diffusion. The finiteness of the conductivity is traced back to the occurrence of phase jumps. Our conclusions are confirmed by the analysis of two variants of this model.     

Coarse-grained model of proteins incorporating atomistic detail of the active site

We present a novel approach to explore the conformational space of globular proteins near their native state. It combines the advantages of coarse-grained models with those of all-atoms simulations, required to treat molecular recognition processes. The comparison between calculated structural properties with those obtained with all-atoms molecular dynamics simulations establishes the accuracy of the model. Our method has the potential to be extended to molecular recognition processes in systems whose characteristic size and time scale prevent an analysis based on all-atoms molecular dynamics.     

On pressure broadening of the ammonia inversion spectrum by inert gases (He,Ar)

We have calculated the linewidths of the inversion spectrum of NH₃ perturbed by inert gases (He, Ar) using a convergent theory proposed by Cattani. We have employed the Herman and Tipping potential for the dispersion interaction. Our theoretical results and those obtained from the Anderson and Tsao and Curnutte second and third approximations are compared with experimental results.     

Optical properties of an off-center hydrogenic impurity in a spherical quantum dot with Gaussian potential

Optical absorption coefficients and refractive index changes associated with intersubband transition of an off-center hydrogenic impurity in a spherical quantum dot (QD) with Gaussian confinement potential are theoretically investigated. Our results show that the optical absorption coefficients in a spherical QD are 2–3 orders of magnitude higher than those in quantum wells and are 2–3 orders smaller than those in a disk-like QD. It is found that the optical absorptions and the optical refractive index are strongly affected not only by the confinement barrier height, dot radius but also by the position of the impurity.     

Semi-microscopic optical potential calculation by the nuclear matter approach

In this paper the semi-microscopic nuclear matter approach has been introduced to calculate the microscopic optical potential. The first- and second-order mass operators in asymmetric nuclear matter have been derived with Skyrme effective interactions and the real and imaginary parts of the optical potential for finite nuclei have been obtained by applying a local density approximation. Five Skyrme interactions II–VI have been used and compared with the experimental data to determine how well these Skyrme interaction function for our purposes. Our results obtained in this simple way are to some extent comparable with those obtained with the “nuclear matter” and “nuclear structure” approaches without adjusting the parameters of the Skyrme interactions.