Structural stability and electronic properties of Co2N, Rh2N and Ir2N

The structural stability and electronic properties of Co2N, Rh2N and Ir2N were Studied by using the first principles based on the density functional theory. Two Structures were considered for each nitride, orthorhombic Pnnm phase and cubic Pa (3) over bar phase. The results show that they are all mechanically stable. Co2N in both phases are thermodynamically stable due to the negative formation energy, while the remaining two compounds are thermodynamically unstable.

Structures and physical properties of n=3 Ruddlesden-Popper compounds Ca4Mn3-xNbxO10 (0 <= x <= 0.2)

The Ruddlesden-Popper series of compounds Ca4Mn3-xNbxO10(x = 0-0.2) have been prepared by solid-state methods. Structural, magnetic, electrical, and magnetoresistive studies were performed on the compounds. Nb doping caused increases in both unit cell volume and octahedral distortion. The magnetization measurements indicated that the doped samples displayed ferromagnetism-like behavior, which could be explained by the double-exchange interaction between Mn4+ and Mn3+ induced by the charge-compensation effect.

First principles investigation on the structural, mechanical and electronic properties of OsC2

The structural, mechanical and electronic properties Of OsC2 were investigated by use of the density functional theory. Seven structures were considered, i.e., orthorhombic Cmca (No. 12, OsSi2), Pmmn (No. 59, 002) and Pnnm (No. 58, OsN2); tetragonal P4(2)/mnm (No. 136, OsO2) and 14/mmm (No. 139, CaC2); cubic Fm-3m (No. 225, CaF2) and Pa-3 (No. 205, PtN2). The results indicate that Cmca in OsSi2 type structure is energetically the most stable phase among the considered structures. It is also stable mechanically. OsC2 in Pmmn phase has the largest bulk modulus 319 GPa and shear modulus 194 GPa. The elastic anisotropy is discussed. (C) 2009 Elsevier B.V. All rights reserved.

Structural and Bluish-White Luminescent Properties of Li+-Doped BPO4 as a Potential Environmentally Friendly Phosphor Material

Many efforts have been devoted to exploring novel luminescent materials that not contain expensive or toxic elements, or do not need a mercury vapor plasma source. In this paper, BPO4 and Li+-doped BPO4 powder samples were prepared by the Pechini-type sol-gel (PSG) process. The structure and optical properties of the resulting samples were characterized by X-ray diffraction (XRD), Fourier transform infrared (FT-IR) spectroscopy, field emission scanning electron microscopy (FESEM), photoluminescence (PL) excitation and emission spectra, kinetic decay, and X-ray photoelectron spectra (XPS), respectively. It was found that PSG -derived Li+-doped BPO4 annealed at 960 degrees C exhibited bright bluish-white emission centered at 416 nm. The luminescence decay curves analysis indicates that each sample has two kinds of lifetimes (5.9 ns and 0.529 ms) and two types of kinetic decay behaviors which can be fitted into a single-exponential function and a double-exponential function, respectively.

Pressure Effects on the Structural, Electronic, and Optical Properties of Si-n@SWCNTs

Well-ordered single, double/four parallel, three/four-strands helical chains, and five-strand helical chain with a single atom chain at the center of Si nanowires (NWs) inside single-walled carbon nanotubes (Si-n@SWCNTs) are obtained by means of molecular dynamics. On the basis of these optimized structures, the structural evolution of Si-n@SWCNTs subjected to axial stress at low temperature is also investigated. Interestingly, the double parallel chains depart at the center and transform into two perpendicular parts, the helical shell transformed into chain, and the strand number of Si NWs increases during the stress load. Through analyzis of pair correlation function (PCF), the density of states (DOS), and the z-axis polarized absorption spectra of Si-n@SWCNTs, we find that the behavior of Si-n@SWCNTs under stress strongly depends on SWCNTs' symmetry, diameter, as well as the shape of Nws, which provide valuable information for potential application in high pressure cases such as seabed cable.

Growth of highly crystalline CaMoO4 : Tb3+ phosphor layers on spherical SiO2 particles via sol-gel process: Structural characterization and luminescent properties

Highly crystalline CaMoO4:Tb3+ phosphor layers were grown on monodisperse SiO2 particles through a simple sol-gel method, resulting in formation of core-shell structured SiO2@CaMoO4:Tb3+ submicrospheres. The resulting SiO2@CaMoO4: Tb3+ core-shell particles were fully characterized by powder X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), field emission scanning electron microscopy (FESEM), energy-dispersive X-ray spectra (EDS), transmission electron microscopy (TEM), photoluminescence (PL), low-voltage cathodoluminescence (CL), and kinetic decays. The XRD results demonstrate that the CaMoO4:Tb3+ layers begin to crystallize on the SiO2 spheres after annealing at 400 degrees C and the crystallinity increases with raising the annealing temperature. SEM and TEM analysis indicates that the obtained submicrospheres have a uniform size distribution and obvious core-shell structure. SiO2@CaMoO4:Tb3+ submicrospheres show strong green emission under short ultraviolet (260 nm) and low-voltage electron beam (1-3 kV) excitation, and the emission spectra are dominated by a D-5(4) -F-7(5) transition of Tb3+(544 nm, green) from the CaMoO4:Tb3+ shells.

Preparation and transport properties of a bulk icosahedral quasicrystalline Ti45Zr35Ni17Cu3 alloy

A bulk alloy which consists of the single icosahedral quasicrystalline phase (I-phase) in Ti45Zr35Ni17CU3 alloy has been fabricated by mechanical alloying and subsequent pulse discharge sintering technique. Crystallographic structure analyses show that the bulk alloy is an I-phase. The transport properties of the bulk alloy are examined, and the results show that the room-temperature thermal conductivity is 5.347 W K-(1) m(-1), and the electrical conductivity decreases with increasing the temperature from 300 to 450K. The Seebeck coefficient is negative at the temperature range from 300 to 360K, and changes to positive from 370 to 450K. Hall effect measurements indicate the bulk I-phase alloy has a high carrier concentration. The specific heat capacity increases when the temperature increases from 280 to 324 K.

Structural characteristics and thermal properties of plasticized poly(L-lactide)-silica nanocomposites synthesized by sol-gel method

Plasticized poly(L-lactide)-silica nanocomposite materials have been successfully synthesized by sol-gel process. The resultant nanocomposites were characterized by infrared spectra (IR), X-ray diffraction (XRD), thermogravimetry (TG), Tensile testing and scanning electron microscope (SEM). IR measurements show that vibration of C-O-C group is confined by silica network. Also the crystallization of poly (L-lactide) is partly confined by silica network. The presence of even small amount of silica largely improves the tensile strength of the samples, TGA results reveal that the thermal stability of samples is improved with silica loading.

Preparation and electrical-magnetic properties of polyaniline doped with ionic ferrocenesulfonic acid

Conducting polyamline with electrical conductivity of 2.34 x 10(-1) S cm(-1) was obtained using ferrocenesulfonic acid as dopant. After the ferrocenesulfonic acid was oxidized with FeCl3, though the electrical conductivity of the doped polyaniline decreased by 1-2 orders of magnitude, the magnetic susceptibility (chi) increased with the increase of the oxidation degree of ferrocenesulfonic acid. EPR spectra showed not only a signal with a g value of around 2, but also a so-called half-field signal with a g value of about 4 even at room temperature. Coexistence of ferromagnetic intrachain interactions and antiferromagnetic interchain interactions in the materials has been suggested.

The electrical and magnetic properties of lanthanide alkaline-earth transition-metal oxides

Five Ln(2)SrMCuO(6.5) oxides (M = Co, Ln = Y and Ho; M = Fe, Ln = Y, Ho, and Dy) were synthesized, and their crystal structures, IR spectra, and physical properties were studied. They have almost the same structure and crystallize in orthorhombic systems. Below room temperature, Y2SrFeCuO6.5, a known layered oxide, shows antiferromagnetic behavior, but the four new oxides are paramagnetic. Y2SrFeCuO6.5 fits the Curie-Weiss law in the temperature range 300-100 K, but Y2SrCoCuO6.5 shows complex magnetic behavior because of the disproportion of some Co+3 to Co+2 and Co+4 The five oxides are all p-type semiconductors in the measured temperature range and have large electrical resistivities at room temperature.

Synthesis, electrical properties and crystal structure of a new radical-ion salt based on pi-extended bis(TTF) and a Keggin heteropolymolybdate

By electrocrystallization of 2,6-[4,5-bis(n-butylsulfanyl)-1,3-dithiol-2-ylidene]-4,8-bis(6-iodo-n-hexyloxy)-1,3,5,7-tetrathia-s-indacene (BHBDTI) and [NBu4](4)[SiMo12O40] in the mixed solvent CHCl2CH2Cl and CH3CN, the new radical-ion salt [C42H60Cl2O2S12](2)[SiMo12O40] was prepared. It was characterized by means of IR and ESR spectroscopy and X-ray diffraction. In the crystal structure, organic radical dications and silicomolybdate anions are alternatively arranged along the a axis to form a 1-D conducting layer. The organic layer consists of two isolated groups of BHBDTI divided by the (011) plane without short interatomic contacts. However, in each group, BHBDTI molecules associate with each other in a head to tail manner running along the [011] direction and face-to-face overlapping with a relative shift by approximately one TTF subunit along the long axis of the molecule and a slight shift along the short axis of the molecule with significantly short S ... S contacts. The room-temperature d.c. conductivity determined by the two-probe method is 10(-4) S cm(-1), suggesting that the compound is a semiconductor.

INVESTIGATION OF THE ELECTRICAL AND MAGNETIC-PROPERTIES OF YSR2-XCAXV3O9-Y

All the members of the solid solution of YSr2-xCaxV3O9-y have the orthorhombic symmetry. Their electrical and magnetic properties have been studied. The magnetic susceptibility and electrical resistivity increase gradually with x. The system shows paramagnetic behavior both at 300 K and at 77 K. It is shown that a change of valence state of vanadium obviously affects the electrical and magnetic properties of the solid solution.

STUDIES ON THE ELECTRICAL AND MAGNETIC-PROPERTIES FOR LASR2-XCAXV3O9+/-Y

The electrical and magnetical properties of LaSr(2-x)Ca(x)V3O9 +/- y have been investigated. The compounds are antiferromagnetic. They show a metallic conduction other than semiconductivity. The trivalent and tetravalent vanadium ions coexist in the system. The magnetic susceptibility increases and the resistivity decreases at room temperature with the increase of x value. It is shown that the change of the valency state of vanadium obviously influences the electrical and magnetical properties of the system.

Microstructure and nanomechanical properties of the wing membrane of dragonfly

Detailed investigations on the microstructure and the mechanical properties of the wing membrane of the dragonfly were carried out. It was found that in the direction of the thickness the membrane was divided into three layers rather than as traditionally considered as a single entity, and on the surfaces the membrane displayed a random distribution rough microstructure that was composed of numerous nanometer scale columns coated by the cuticle wax secreted. The characteristics of the surfaces were accurately measured and a statistical radial distribution function of the columns was presented to describe the structural properties of the surfaces. Based on the surface microstructure, the mechanical properties of the membranes taken separately from the wings of living and dead dragonflies were investigated by the nanoindentation technique. The Young's moduli obtained here are approximately two times greater than the previous result, and the reasons that yield the difference are discussed. (C) 2007 Elsevier B.V. All rights reserved.