Ab initio lattice dynamics and piezoelectric properties of MgS and MgSe alkaline earth chalcogenides

We have studied structural, elastic, dielectric, vibrational, and piezoelectric properties of rock-salt and zinc-blende Mg alkaline earth chalcogenides (MgS, and MgSe) by using the plane-wave pseudopotential method within the local density approximation. The calculated lattice constant, bulk modulus, and elastic constants for these compounds are found to be in good agreement with experiment. The density functional perturbation theory has been employed to derive the Born effective charge and high-frequency dielectric constant and to calculate phonon dispersion curves and density of states. The piezoelectric constant has also been determined. The calculated results are compared with theory and experiment when available and showed reasonable agreement. In other cases, our results are predictions. The pressure dependence of the studied quantities has been examined and discussed. The pressure coefficients and mode Grüneisen parameters are determined.     

Elastic modulus,optical phonon modes and polaron properties in Al1−xBxN alloys

The results of first-principles plane-wave-based pseudopotential method calculations of the elastic modulus, optical phonon modes, and polaron properties of zinc-blende Al_1?xB_xN are presented. Good agreement is obtained with the exciting experimental data for AlN and BN compounds. Our results provide predictions for the remaining mixed crystals Al_1?xB_xN (0 < x < 1) for which no direct experimental or theoretical data are presently available. The compositional dependence of features such as elastic constants and their related mechanical parameters, phonon frequencies, dielectric constants, and polaron parameters was investigated. The study may be useful for the characteristic analysis of AlBN-based quantum well devices.     

Pressure-dependent dynamical properties of Zn-based II–VI semiconductors

The effect of pressure on optical phonons and polaron properties in ZnS, ZnSe, and ZnTe II–VI compound semiconductors has been investigated. The calculations are performed in the framework of ab initio pseudopotential approach based on the density functional perturbation theory. At zero pressure, a reasonable degree of agreement is generally found between our results and data available in the literature. It is found that when pressure is increased the phonon modes at Г in the Brillouin zone are shifted towards high energies. The pressure dependence of features such as Fröhlich coupling parameter, the Debye temperature of the longitudinal optical phonon frequency and the polaron effective mass showed that the polaron properties are sensitive to the pressure effect.     

On associated and co-recursive d-orthogonal polynomials

The associated sequence of order r for a given d-OPS (i.e. a sequence of orthogonal polynomials satisfying a (d + 1)-order recurrence relation), is again a d-OPS. In this paper we are interested in the determination of the corresponding dual sequence. The explicit form of the dual sequence of the first associated sequence and the corresponding formal Stieltjes function are given. Indeed, we construct by recurrence the dual sequence of the r-associated sequence and we give some properties of the corresponding Stieltjes function. Second, we give the definition of co-recursive polynomials of dimension d and some relations in the particular cases d = 3 and d = 4. Some properties of the dual sequence as well as of the corresponding Stieltjes functions are given.     

Ground-state and lattice dynamical properties of BeS in the zinc-blende and nickel arsenide phases

Structural, elastic and dynamical properties of the zinc-blende and nickel arsenide structures of BeS have been studied by employing an ab initio pseudopotential method and a linear response approach, within the local density approximation. Our results compare quite well with the available experimental data. To the best of our knowledge, the elastic and lattice dynamical properties for BeS in the nickel arsenide phase are reported in the present study for the first time. Differences in the phonon spectra and density of states both in the acoustic and optical ranges between the two phases of interest are investigated. The linear and quadratic pressure coefficients of phonon frequencies at the center of the Brillouin zone are determined from the pressure dependence of vibration modes.     

Quantum Spin-1/2 Dimers in a Low-Dimensional Tetrabromocuprate Magnet

This work describes a homometallic spin- tetrabromocuprate adopting a bilayer structure. Magnetic-susceptibility measurements show a broad maximum centred near 70 K, with fits to this data using a Heisenberg model consistent with strong antiferromagnetic coupling between neighbouring copper atoms in different layers of the bilayer. There are further weak intralayer ferromagnetic interactions between copper cations in neighbouring dimers. First-principles calculations are consistent with this, but suggest there is only significant magnetic coupling within one direction of a layer; this would suggest the presence of a spin ladder within the bilayer with antiferromagnetic rung and weaker ferromagnetic rail couplings.     

In situ surface oxidation study of a planar Co/SiO2/Si(100) model catalyst with nanosized cobalt crystallites under model Fischer-Tropsch synthesis conditions

The oxidation of nanosized metallic cobalt to cobalt oxide during Fischer-Tropsch synthesis (FTS) has long been postulated as a major deactivation mechanism. In this study a planar Co/SiO(2)/Si(100) model catalyst with well-defined cobalt crystallites, close to the threshold value reported for oxidation in the literature (4-10 nm), was prepared by the spin coating method. The planar Co/SiO(2)/Si(100) model catalyst was characterized with atomic force microscopy, X-ray photoelectron spectroscopy, and Rutherford backscattering. The surface oxidation behavior of the nanosized metallic cobalt crystallites of 4-5 nm was studied using in situ near-edge X-ray absorption fine structure under model FTS conditions, i.e., H(2)/H(2)O = 1, P(Total) = 0.4 mbar, and 150-450 degrees C. No surface oxidation of metallic cobalt was observed under these model FTS conditions over a wide temperature range, i.e., 150-400 degrees C.     

On semi‐classical d‐orthogonal polynomials

In this paper a general theory of semi‐classical d‐orthogonal polynomials is developed. We define the semi‐classical linear functionals by means of a distributional equation , where Φ and Ψ are matrix polynomials. Several characterizations for these semi‐classical functionals are given in terms of the corresponding d‐orthogonal polynomials sequence. They involve a quasi‐orthogonality property for their derivatives and some finite‐type relations.     

Structural properties of zinc-blende Ga<Subscript>x</Subscript>In<Subscript>1-x</Subscript>N: ab initio calculations

We present a theoretical study of the structural properties, namely lattice constant, bulk modulus and its pressure derivative of zinc-blende Ga_xIn_1-xN. The calculations are performed using first-principles calculations in the framework of the density-functional-theory within the local density approximation under the virtual crystal approximation. The computed values are in good agreement with the available experimental data. The composition dependence of the studied quantities is examined. Besides, the deviation of the alloy lattice constant from Vegard's law is evaluated.     

Electronic properties and elastic constants of wurtzite, zinc-blende and rocksalt AlN

Electronic properties and elastic constants of AlN in the wurtzite, zinc-blende and rocksalt structures are investigated using an ab initio pseudopotential method based on the density-functional theory with both the local-density approximation and the generalized gradient approximation for the exchange-correlation functional. The numerically calculated results compare well with the existing experimental data. For elastic constants of rocksalt AlN our results are predictions.