Scaling in superconductor-insulator mixtures

We present a scaling theory for mixtures of insulator and superconductor. The theory agrees with existing experiments on Hg_x Xe_1?x and predicts some relations at low temperatures near the percolation concentration which can be tested.     

HgTe/CdTe superlattices grown by molecular beam epitaxy

In this paper we present results concerning the optical absorption in HgTe-CdTe superlattices. We confirm the narrowing of the superlattice band-gap (the increase of cut-off wavelength, λ_c) compared to the band gap of the equivalent Hg_1?xCd_xTe alloy. We show also, as predicted by the theory, an increase of the cut-off wavelength of the superlattice when the HgTe layer thickness increases. At 300K, the agreement between theory and experiment is fairly good if we consider the onset of the absorption. The λ_c tail shifting towards shorter wavelengths could be explained by the interdiffusion between HgTe and CdTe layers. At 30K, no important change in the I.R. absorption is noticed for all the superlattices.We present for the first time a superlattice exhibiting an absorption in the 8–12 μm window.We have carried out Hall measurements on several superlattices and present for the first time transport properties on these alternate microstructures. The most important features concern the unexpected and not yet understood very high hole mobilities at 10K.     

Hopping mobility in semiconductor superlattices

We present results on the electrical transport perpendicular to interfaces in GaAs/Al_xGa_1?xAs superlattices. We have measured the current-voltage characteristics on a series of superlattices. This has been simulated numerically, the superlattice being replaced by an effective medium. Using this model we obtain the values of the effective mobility as a function of the superlattice period. Our data are in good agreement with a theory of phonon-assisted hopping transport between localized states, rather than the theory of phonon-limited band transport of Bloch waves.     

Polarization contributions to the vacancy binding energy in doped oxides

An effective medium theory due to Onsager is generalized to yield the macroscopic dielectric constant of a random assembly of associated vacancy-dopant bound pairs embedded in a dielectric host. The model is then further developed to give the vacancy-dopant binding energy, employing concepts long-established in electrolyte theory. The results of this analysis are used to compute the activation enthalpy for electrical conduction in the ionic conduction regime. The values so found are in reasonable accord with experimental data from various sources on Ce_1?xCa_xO_2?x, with x?0.02, assuming a vacancy migration enthalpy of 0.71 eV. The latter is the only adjustable parameter in the theory here developed. With this same value, the predicted variation of the low-temperature conduction activation enthalpy in Ce_1?2xY_2xO_2?x and Ce_1?2xGd_2xO_2?x (again at small x) are acceptably reproduced, although more experimental data would be desirable. The dielectric constant of the yttria-doped material is also described by the present model, again with no adjustable parameters. Several different features of the theory lead to its loss of validity in more concentrated mixtures. These are examined in detail.     

Melting temperature variation with concentration of alkali halides in mixed crystal systems

Diffusion-vibration theory of melting (Sharmaet al 1991) has been extended to study the variation in the melting temperature of mixed ionic crystals with concentration. The melting temperature varies non-linearly with concentration in the KCl _x Br_1−x , RbCl _x Br_1−x , K _x Rb_1−x Br and NaCl _x Br_1−x mixed alkali halides and shows a sharp increase in melting temperature for values ofx>0.5 which is in good agreement with the experimental values. This behaviour has been explained on the basis of present propounded theory.     

Magnetic field effect on the critical EPR-dynamics of the cubic ferromagnets CdCr2Se4 and CdCr2S4

We present measurements of the critical behaviour of the EPR linewidths at frequencies 9.21 and 35.5 GHz. In the exchange critical region above T_c (4πx ? 1) the strong field dependence of the linewidths is observed, even when the field variation of susceptibility x is small. This phenomenon is explained by the spin diffusion effect on the linewidth. The spin diffusion coefficients D for CdCr₂Se₄ and CdCr₂S₄ are determined from the linewidths data. The temperature dependence D is found to be consistent with the predictions of the dynamical scaling theory.     

Where do the H atoms reside in PdH x systems?

We present an ab initio density-functional theory study of PdH _x systems. We evaluated the total energy of PdH _x systems with the H atoms occupying interstitial (octahedral and tetrahedral) sites of a Pd supercell, allowing for the relaxation of the coordinates and supercell dimensions. The majority of our calculations were based on supercells consisting of four Pd atoms, and up to four H atoms, covering the range from x = 0.25 to x = 1. In addition some larger calculations are reported. In order to compare the relative stability of systems at different values of x (at fixed pressure and temperature T = P = 0), we computed the enthalpy of formation ΔH _f (x) of the (non)stoichiometric systems. In the regime x = 0 → 1, the ΔH _f (x) decrease in a manner indicative of the existence of attractive interactions between the dissolved H atoms. Ideal-solution theory cannot be applied to this system. Furthermore, we find that tetrahedral occupation is favoured over octahedral occupation at high x, leading to the formation of a zincblende structure at x = 1. A preliminary vibrational analysis of normal modes has been performed. Inclusion of vibrational zero-point energies in a harmonic approximation leads us to conclude, tentatively, that the observed stability of octahedral site occupation is due to more favourable zero-point energies of the H atoms in those sites. The results indicate that a proper understanding of this system must take into account the quantum nature of the dissolved hydrogen.     

Structural,electronic and magnetic properties of negative thermal expansion material Mn3Cu1−xSnxN

We have investigated the structural, electronic and magnetic properties of Mn₃Cu_1?xSn_xN(x=0, 0.5) using first-principles density functional theory within the generalized gradient approximation (GGA) + U schemes. The crystal structure of the compounds is tetragonal crystal for x=0 while it is a cubic crystal for x=0.5. Our spin-polarized calculations give a metallic ground state for the x= 0, 0.5 in agreement with experiments. From the charge density and density of states(DOS), the coupling between Sn 5p with Mn 3d and spin geometrical frustration effect are the main reasons for magnetic transition in Mn₃Cu_1?xSn_xN.     

Improvement in the calculation of anti-Stokes energy transfer and experimental justification based on Er0.01YbxY1 - 0.01 - xVO4 crystal

The improvement on the calculation of anti-Stokes energy transfer rate is studied in the present work. The additional proportion coefficient between Stokes and anti-Stokes light intensities of quantum Raman scattering theory as compared with the classical Raman theory is introduced to successfully describe the anti-Stokes energy transfer. The theoretical formula for the improvement on the calculation of anti-Stokes energy transfer rate is derived for the first time in this study. The correctness of introducing coefficient exp{△E/kT } from well-known Raman scatter theory is demonstrated also. Moreover, the experimental lifetime measurement in Er0.01YbxY1-0.01-xVO4 crystal is performed to justify the validity of our important improvement in the original phonon-assisted energy transfer theory for the first time.     

Quantization of gauge-fields in the fock-schwinger gauge

The gauge conditionx _μ A ^μ =0 produces a theory which is free from Faddeev-Popov ghosts, but whose Green's functions obviously lack translational invariance. We present for the first time a consistent perturbation theory in this gauge. Besdes discussing example howlocal counter-terms in the action suffice for the one-loop renormalization ofS-matrix elements.     

Charge ordering and elastic constants in Fe3-xZnx xO4

We present the temperature dependence of elastic modes of Fe_3-xZn_xO₄ with x = 0, x = 0.02 and x = 0.032. The c₄₄ shear modes show a pronounced softening which can be normalized to a common behavior for all these substances. We can explain the softening with a bilinear coupling of the elastic strain to an order parameter linked to charge ordering processes. The other elastic modes (c₁₁, c₁₂ and the bulk modulus) do not show any softening. We present a symmetry analysis for the charge ordering model. Received 27 April 1999     

Lattice dynamics of II-VI mixed semiconductor ZnS1−xSex

Lattice dynamical properties of II-VI compounds having zinc-blende structure have been calculated by three-body shell model. This model incorporates the effect of the short-range repulsive interactions up to and including the second nearest neighbours, in addition to the long-range Coulombic interactions in the frame work of the rigid-shell model with both the ions are polarizable. The model involves in total eleven disposable parameters. Using the above proposed model the phonon dispersion relations for mixed II-VI semiconductor ZnS_1−xSe_x are plotted. We find an overall good agreement with the experimental results. The application of the present model has been made to calculate the phonon dispersion relations of ZnS, ZnSe and mixed semiconductor ZnS_1−xSe_x. The comparison of the theoretical results with the available experimental has been made along high symmetry directions. A reasonably good agreement is observed between theory and experiments.     

Parametric instability of oscillations of a vortex ring in a <Emphasis Type="Italic">z</Emphasis>-periodic Bose condensate and return to the initial state

We present a set of formulas to extract the gluon density from the Berger–Block–Tan form of the deep inelastic structure function F ₂ at small x in the leading order of perturbation theory.     

ZnO高掺杂Ga的浓度对导电性能和红移效应影响的第一性原理研究

采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法,在相同环境条件下建立了浓度不同的由Ga原子取代Zn原子的Zn_1-xGa_xO模型.对低温高掺杂Ga原子的Zn_1-xGa_xO半导体的能带结构、态密度和吸收光谱进行了计算.结果表明:Ga原子浓度越大,进入导带的相对电子数越多,但是电子迁移率反而减小.通过对掺杂和未掺杂ZnO的电导率以及最小间隙带宽度分别进行了比较 关键词： ZnO高掺杂Ga 电导率 红移 第一性原理     

First-principles study of the structural,electronic and optical properties of the cubic triangular quaternary ZnxCdyHg1-x-yTe alloys under hydrostatic pressure

In the present computational study, we have explored the structural, electronic and optical properties of ZnTe, CdTe and HgTe binary compounds and their ternary alloys Zn_xCd_1-xTe, Zn_xHg_1-xTe and Cd_xHg_1-xTe as well as their ordered quaternary Zn_xCd_yHg_1-x-yTe alloys using the full potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory. We have numerically estimated the total energies, the lattice parameters, the bulk moduli and their first pressure derivative using the generalized gradient approximation (GGA). The band structure is computed using the modified Becke-Johnson (TB-mBJ) approximation. Results of our study show a nonlinear dependence of the composition on the lattice constant, bulk modulus and band gap for the binary and ternary compounds as well as for the quaternary alloys. Additionally, the dielectric function, the refractive index and the loss energy were also reported. The pressure effect on the band gap energy and optical properties were also investigated and reported. Our results are in good agreement with experimental values and theoretical data available in the literature.     

Effect of shape anisotropy on the phase diagram of the Gay-Berne fluid

We have used the density functional theory to study the effect of molecular elongation on the isotropic-nematic, isotropic-smectic A and nematic-smectic A phase transitions of a fluid of molecules interacting via the Gay-Berne intermolecular potential. We have considered a range of length-to-width parameter 3.0 ⩽ x₀ ⩽ 4.0 in steps of 0.2 at different densities and temperatures. Pair correlation functions needed as input information in density functional theory are calculated using the Percus-Yevick integral equation theory. Within the small range of elongation, the phase diagram shows significant changes. The fluid at low temperature is found to freeze directly from isotropic to smectic A phase for all the values of x₀ considered by us on increasing the density while the nematic phase stabilizes in between isotropic and smectic A phases only at high temperatures and densities. Both isotropic-nematic and nematic-smectic A transition density and pressure are found to decrease as we increase x₀. The phase diagram obtained is compared with computer simulation result of the same model potential and is found to be in good qualitative agreement.     

Reconditioning in Discrete Quantum Field Theory

We consider a discrete scalar, quantum field theory based on a cubic 4-dimensional lattice. We mainly investigate a discrete scattering operator S(x ₀,r) where x ₀ and r are positive integers representing time and maximal total energy, respectively. The operator S(x ₀,r) is used to define transition amplitudes which are then employed to compute transition probabilities. These probabilities are conditioned on the time-energy (x ₀,r). In order to maintain total unit probability, the transition probabilities need to be reconditioned at each (x ₀,r). This is roughly analogous to renormalization in standard quantum field theory, except no infinities or singularities are involved. We illustrate this theory with a simple scattering experiment involving a common interaction Hamiltonian. We briefly mention how discreteness of spacetime might be tested astronomically. Moreover, these tests may explain the existence of dark energy and dark matter.     

On the renormalized coupling constant and the susceptibility in φ44 field theory and the Ising model in four dimensions

We discuss the euclidean φ₄⁴ field theory, and the critical behavior in ferromagnetic systems in four dimensions. It is rigorously shown that there are at most logarithmic corrections to the mean field law in the behavior of the magnetic susceptibility _X = ΣS₂(0, x). Furthermore, if any such corrections are present in a continuum limit which is used to construct a φ₄⁴ field theory, the limiting theory would be non-interacting. Our analysis extends to ferromagnetic systems of variables which belong to the Griffiths-Simon class.     

Optical properties of B x N y C z monolayers

We apply first-principles methods, based on the density functional theory, to investigate the optical properties of B _x N _y C _z hybrid monolayers containing domains. It is observed that the energy structure of such compounds exhibits bound excitons in the near-infrared region. Moreover, such compounds present an extraordinary absorptive capacity in the visible spectrum, which makes them important candidates for future solar cells applications.     

Raman spectroscopy of acoustic phonons in periodic and Fibonacci superlattices

Results of Raman scattering experiments on (a) periodic superlattices made up of GaAs/In_xGa_1−xAs layers with high indium concentrations, (b) GaAs/Ga_1−xAl_xAs Fibonacci superlattices, are presented. We discuss the observed peak positions and intensities using the continuum theory of acoustic wave propagation in layered media and the photo-elastic coupling model.