Structural and thermodynamic properties of AlB2 compound

We employ a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of DFT to calculate the equilibrium lattice parameters and the thermodynamic properties of AlB₂ compound with hcp structure. The obtained lattice parameters are in good agreement with the available experimental data and those calculated by others. Through the quasi-harmonic Debye model, obtained successfully are the dependences of the normalized lattice parameters a/a₀ and c/c₀ on pressure P, the normalized primitive cell volume V/V₀ on pressure P, the variation of the thermal expansion α with pressure P and temperature T, as well as the Debye temperature \Theta_D and the heat capacity C_V on pressure P and temperature T.     

Two- and three-photon absorption in a novel fluorene-based compound

A novel symmetrical charge transfer fluorene-based compound 2,7-bis (4-methoxystyryl)-9, 9-bis (2-ethylhexyl)-9H-fluorene (abbreviated as BMOSF) was synthesized and its nonlinear absorption was investigated using two different laser systems: a 140-fs, 800-nm Ti:sapphire laser operating at 1-kHz repetition rate and a 38-ps, 1064-nm Nd:YAG pulsed laser operating at 10-Hz repetition rate, respectively. Unique nonlinear absorption properties in this new compound were observed that rise from multiphoton absorption. The nonlinear absorption coefficients were measured to be 6.02×10-3 cm/GW (due to two-photon absorption, exciting wavelength is 800 nm) and 3.6×10-20 cm3/W2 (due to three-photon absorption, exciting wavelength is 1064 nm). This new compound possesses strong fluorescence induced by two-photon absorption and obvious three-photon absorption optical limiting effects.     

Electronic structure and magnetic properties of metastable SmCo_7 compound

1 Introduction The rare-earth transition-metal intermetallic compounds have been widely investi-gated for many years, among them the Sm-Co series compounds with 1:5 and 2:17 crys-tal structures. These compounds have been used as sintered and bonded permanent magnets since the 1960s[1,2]. Interest recently has been focused on the TbCu7-type struc-ture Sm-Co intermetallic compounds with a strong uniaxial magnetocrytalline anisot-ropy and a low temperature coefficient (β = ?0.11%)[3―6] due t…     

Multiswitching compound–compound synchronisation of six chaotic systems

In this paper, multiswitching combination synchronisation (MSCS) scheme has been investigated in a class of three non-identical fractional-order chaotic systems. The fractional-order Lorenz and Chen systems are taken as the drive systems. The combination of multidrive systems is then synchronised with the fractional-order Lü chaotic system. In MSCS, the state variables of the two drive systems synchronise with different state variables of the response system, simultaneously. Based on the stability of fractional-order chaotic systems, the MSCS of three fractional-order non-identical systems has been investigated. For the synchronisation of three non-identical fractional-order chaotic systems, suitable controllers have been designed. Theoretical analysis and numerical results are presented to demonstrate the validity and feasibility of the applied method.     

First-principles calculations of structural and thermodynamic properties of BeB2 compound

The lattice parameter bulk modulus and pressure derivative of BeB2 are calculated by using the Cambridge Serial Total Energy Package （CASTEP） program in the frame of density function theory. The calculated results agree well with the average experimental data and other theoretical results. Through the quasi-harmonic Debye model, the dependences of the normalized lattice parameters a/ao, c/c0 and the normalized primitive cell volume V/Vo on pressure P, the variation of the thermal expansion coefficient ~ with pressure P and temperature T, as well as the dependences of the heat capacity Cv on pressure P and temperature T are obtained systematically.     

Reductions and conserved quantities for discrete compound KdV–Burgers equations

We present two methods to reduce the discrete compound KdV–Burgers equation, which are reductions of the independent and dependent variables: the translational invariant method has been applied in order to reduce the independent variables; and a discrete spectral matrix has been introduced to reduce the number of dependent variables. Based on the invariance of a discrete compound KdV--Burgers equation under infinitesimal transformation with respect to its dependent and independent variables, we present the determining equations of transformation Lie groups for the KdV--Burgers equation and use the characteristic equations to obtain new forms of invariants.     

Magnetic and Mössbauer studies of the DyFe11Mo compound

A detailed magnetic and Mössbauer study focusing on intrinsic magnetic and anisotropy properties of the DyFe₁₁Mo compound is reported. The compound shows a spin reorientation phase transition at T_sr=220 K. Anomalies in physical properties such as saturation magnetization, AC-susceptibility and hyperfine field at T_sr were identified, analysed and are discussed in terms of the individual site anisotropy model.     

Design and fabrication of one-dimensional focusing X-ray compound lens with Al material

A method based on Fourier spectrum analysis for predicting the performances of the X-ray compound lenses is briefly introduced, the theoretical result obtained is the same as that of Fresnel-Kirchhoff approach. A kind of technique named moulding is developed for fabricating the one-dimensional (1D) compound X-ray lens with Al material and the fabrication process is presented. In addition, a two-time coating method is used to improve the numerical apertures of the compound lenses. Furthermore, the focusing performance of the Al compound X-ray lens under the high energy X-rays is measured.     

Radiation loss in a compound plasma system with high and low temperature regions

A code has been developed for calculating the non-coronal radiation of impurity in a compound plasma system which consists of high and low temperature regions. The radiation loss of impurity carbon in this system is calculated and analysed. The cooling rate in this system is smaller than that in a homogeneous plasma system due to the particle exchange between the two regions of the system. The volumetric radiation is much bigger in the low temperature region than in the high temperature region because of the relatively low temperature and high electron density, despite the much smaller volume.     

Magnetic properties and magnetocaloric effects in Tb6Co1.67Si3 compound

Magnetic properties and magnetocaloric effects of Tb₆Co_1.67Si₃ have been investigated by magnetization measurement. This compound is of a hexagonal Ce$_{6}$Ni$_{2}$Si$_{3}$-type structure with a saturation magnetization of 187\,emu/g at 5\,K and a reversible second-order magnetic transition at Curie temperature $T_{\rm C} = 186$\,K. A magnetic entropy change $\Delta S = 7$\,J\,$\cdot$\,kg$^{-1}$\,$\cdot$\,K$^{-1}$ is observed for a magnetic field change from 0 to 5\,T. A large value of refrigerant capacity (RC) is found to be 330\,J/kg for fields ranging from 0 to 5\,T. The large RC, the reversible magnetization around $T_{\rm C}$ and the easy fabrication make the Tb₆Co_1.67Si₃ compound a suitable candidate for magnetic refrigerants in a corresponding temperature range.     

Magnetic Properties and magnetic phase diagrams of intermetallic compound GdMn2Ge2

A modified Yafet－Kittle model is applied to investigate the magnetic properties and magnetic phase transition of the intermetallic compound GdMn_2Ge_2. Theoretical analysis and calculation show that there are five possible magnetic structures in GdMn_2Ge_2. Variations of external magnetic field and temperature give rise to the first-order or second-order magnetic transitions from one phase to another. Based on this model, the magnetic curves of GdMn_2Ge_2 single crystals at different temperatures are calculated and a good agreement with experimental data has obtained. Based on the calculation, the H－T magnetic phase diagrams of GdMn_2Ge_2 are depicted. The Gd－Gd, Gd－Mn, intralayer Mn－Mn and interlayer Mn－Mn exchange coupling parameters are estimated. It is shown that, in order to describe the magnetic properties of GdMn_2Ge_2, the lattice constant and temperature dependence of interlayer Mn－Mn exchange interaction must be taken into account.     

Structural and electron charge density studies of a nonlinear optical compound 4,4 di-methyl amino cyano biphenylStructural and electron charge density studies of a nonlinear optical compound 4,4 di-methyl amino cyano biphenyl

The 4,4 dimethyl amino cyano biphenyl crystal （DMACB） is characterized by its nonlinear activity. The intra molec- ular charge transfer of this molecule results mainly from the electronic transmission of the electro-acceptor （cyano） and electro-donor （di-methyl-amino） groups. An accurate electron density distribution around the molecule has been calculated based on a high-resolution X-ray diffraction study. The data were collected at 123 K using graphite-monochromated Mo Ka radiation to sin（0）/X - 1.24 A-l. The integrated intensities of 13796 reflections were measured and reduced to 6501 independent reflections with 1 〉 3o＇（1）. The crystal structure was refined using the experimental model of Hansen and Cop- pens （1978）. The crystal structure has been validated and deposited at the Cambridge Crystallographic Data Centre with the deposition number CCDC 876507. In this article, we present the thermal motion and the structural analysis obtained from the least-square refinement based on F2 and the electron density distribution obtained from the multipolar model.     

Misfit-layered compound PbTiS3 with incommensurate modulation： Transmission electron microscopy analysis and transport properties

The microstructural characteristic of the misfit-layered compound PbTiS3 has been studied with transmission electron microscopy. All the incommensurate modulation-induced satellite spots and main diffraction spots of basic sublattices can be indexed systematically with a superspace group method. Finally, the relationship between the electronic transport properties and the crystal structure is discussed.     

Magnetocaloric effect in ErCo2 compound

The ErCo2 compound is prepared by arc-melting and its entropy changes are calculated using Maxwell relation. Its entropy change reaches 38 J/（kg·K） and its refrigerant capacity achieves 291 J/kg at 0-5 T. The mean field approximation is used to calculate the magnetic entropy of ErCo2 compound. Results estimated by using the Maxwell relation deviate from mean field approximation calculations in ferrimagnetic state; however, the data obtained by the two ways are consistent in the vicinity of phase transition or at higher temperatures. This indicates that entropy changes are mainly derived from magnetic degree of freedom, and the lattice has almost no contribution to the entropy change in the vicinity of phase transition but its influence is obvious in the ferrimagnetic state below TC.     

Effective charge and spin Hamiltonian for the quarter-filled ladder compound α'-NaV2O5

An effective intra- and inter-ladder charge-spin Hamiltonian for the quarter-filled ladder compound α'-NaV₂O₅ has been derived by using the standard canonical transformation method. In the derivation, it is clear that a finite inter-site Coulomb repulsion is needed to get a meaningful result otherwise the perturbation becomes ill-defined. Various limiting cases depending on the values of the model parameters have been analyzed in detail and the effective exchange couplings are estimated. We find that the effective intra-ladder exchange may become ferromagnetic for the case of zig-zag charge ordering in a purely electronic model. We estimate the magnitude of the effective inter-rung Coulomb repulsion in a ladder and find it to be about one-order of magnitude too small in order to stabilize charge-ordering. Received 24 March 2000 and Received in final form 30 August 2000     

Synthesis and characterization of nanostructural CuS–ZnS binary compound thin films prepared by spray pyrolysis

We have investigated the effect of zinc concentration ([Zn]/[Cu]=0–100 at%) on nanostructural, optical and electrical properties of CuS–ZnS binary thin films grown on glass substrate by the spray pyrolysis technique. X-ray diffraction analysis showed that the films were crystallized with mixed structures of CuS hexagonal and ZnS cubic structure. UV–vis optical measurements analysis showed that these binary films have a relatively high absorption coefficient (～10⁵ cm^?1) in the visible spectrum with a direct band gap in the range of 2.57–2.45 eV in agreement with the corresponding room temperature PL spectra. The electrical studies showed that all these samples have a p-type conductivity and the free hole density decreases with increasing [Zn]/[Cu] molar ratio, in agreement with the reflectance spectra of the layers, originating from plasma oscillations.     

Integral colorimeter based on compound LED illumination

Traditional integral colorimeters use tungsten–halogen or xenon lamps for illumination,as well as correcting filters to make the instrument's spectral response meet the Luther condition.This structure causes the instruments to have relatively higher error and poor repeatability.Thus,this letter proposes a new measurement design that uses compound LEDs as the instrument's measurement light source.The new design adjusts the instrument's spectral response by modifying the spectra of the compound LEDs.A compound LED light source is designed for integral colorimeters,and an experiment is conducted to evaluate the performance of the integral colorimeter.Experiments show that the design effectively reduces the error of integral colorimeters.     

β-Glucan from mushrooms and dates as a wall material for targeted delivery of model bioactive compound: Nutraceutical profiling and bioavailability

Rutin was nano-encapsulated in date [En-Ru(D)] and mushroom [En-Ru(M)] β-glucan matrix to protect it from the harsh gastrointestinal environment and to enhance its bioavailability and biological activity upon digestion. The encapsulation was carried using green technology i.e., ultra-sonication. The En-Ru(D) and En-Ru (M) showed the hydrodynamic diameter of 314.04 and 482.21 nm with polydispersity index of 0.21 and 0.33. The in vitro release behaviour followed the Higuchi model. The antimicrobial activity of En-Ru(D) and En-Ru(M) were evaluated against gram negative E. coli (ATCC 25922) and gram positive (Staphylococcus aureus) bacteria. Furthermore, En-Ru(D) and En-Ru(M) exhibited increased bioavailability of rutin in intestinal fluid with retention of anti-obesity and antioxidant activities after digestion (p < 0.05). Therefore, β-glucan matrix can efficiently encapsulate flavonoids and regulate the release of functional bioactive ingredients in the simulated human digestive conditions.     

Counter anion effect on structural,opto-electronic and charge transport properties of fused π-conjugated imidazolium compound

The structure–activity relationship of fused π-conjugated imidazolium cation with three counter anion molecules, BF₄^?, CF₃SO₃^? and (CF₃SO₂)₂N^?, was studied using electronic structure calculations. The structural, opto-electronic and charge transport properties of these complexes were studied. The charge transfer from π-conjugated imidazolium(I) to counter anion was confirmed in all the studied complexes. Interaction energy varies significantly depending on the counter anion and the stability was found higher for I-BF₄ complex than both I–CF₃SO₃ and I–(CF₃SO₂)₂N complexes. The strong (C–H)⁺···F^? hydrogen bond of length 1.95 Å between fused π-conjugated imidazolium and BF^?₄ anion is the driving force for the strongest interaction energy in I–BF₄ complex. The energy decomposition analysis confirms that the interaction between imidazolium and counter anion is mainly driven by electrostatic and orbital interaction. It has been observed that the absorption spectra of the complex are independent of anion nature but the influence of anion character is observed on frontier molecular orbital pattern. The charge transport property of I–BF₄ complex was studied by using tight-binding Hamiltonian approach and found that the hole mobility in I–BF₄ is 1.13 × 10^?4 cm² V^?1 s^?1.