Ab initio investigation of the elasticity and stability of aluminium

On the basis of the pseudopotential plane-wave (PP-PW) method in combination with the local density functional theory (LDFT), complete stress-strain curves for the uniaxial loading and uniaxial deformation along the [001] and [111] directions, and the biaxial proportional extension along [010] and [001] for aluminium are obtained. During the uniaxial loading, certain general behaviours of the energy versus the stretch and the load versus the stretch are confirmed; in each case, there exist three special unstressed structures: f.c.c., b.c.c., and f.c.t. for [001]; f.c.c., s.c., and b.c.c. for [111]. Using stability criteria, we find that all of these states are unstable, and always occur together with shear instability, except the natural f.c.c. structure. A Pain transformation from the stable f.c.c. structure to the stable b.c.c. configuration cannot be obtained by uniaxial compression along any equivalent [001] and [111] direction. The tensile strengths are similar for the two directions. For the higher energy barrier of the [111] direction, the compressive strength is greater than that for the [001] direction. With increase in the ratio of the biaxial proportional extension, the stress and tensile strength increase; however, the critical strain does not change significantly. Our results add to the existing ab initio database for use in fitting and testing interatomic potentials.

Stability against crystallization and spectroscopic properties of Tm3+ doped fluorophosphate glasses

Fluorophosphate glasses with various content of Al(PO3)(3) were prepared. With the increment of Al(PO3)(3) content, density decreases while refractive index increases, and transition temperature, crystallization peak temperature and melt temperature increase which were suggested by differential scanning calorimetry. These glasses exhibit the best stability against crystallization with 7-9 mol'Yo Al(PO3)(3) content. Normalized Raman spectra were used to analyze structure and phonon state. The increment of Al(PO3)(3) content does not affect phonon energy but results in the augment of phonon density. Absorption spectra were measured. H-3(6) -> F-3(4) transition exhibits absorption at L band of the third communication window. Compared with the energy of Tm3+ excited states in other glass system, F-3(4) energy of Tm3+ in these glasses is considerable higher and H-3(4) energy is considerable lower, and it can be predicted that emission band of H-3(4) -> F-3(4) transition is close to the amplified band of gain-shift Tm3+ doped fiber amplifier. Analyses of Judd-Ofelt theory suggest when Al(PO3)(3) content is no more than 7 mol%, Judd-Ofelt parameters Omega(t) and the lifetime of H-3(4) energy level of TM3+ vary little with the increment of Al(PO3)(3) content, and when Al(PO3)(3) content is more than 7 mol%, Omega(2) and Omega(6) increase and radiative lifetime of H-3(4) energy level of Tm3+ drops sharply with the increment of Al(PO3)(3) content. (c) 2006 Elsevier B.V. All rights reserved.

Effect of bismuth oxide on the thermal stability and Judd-Ofelt parameters of Er 3(+)/Yb3(+) co-doped aluminophosphate glasses

The Er3+/Yb3+ co-doped glasses with compositions of xBi(2)O(3)-(65-x)P2O5-4Yb(2)O(3)-11Al(2)O(3)-5BaO-15Na(2)O (where x = 0, 2.5, 5, 7.5 and 10 mol%) were prepared using the normal melt quench technique. The optical absorption spectra of the glasses were recorded in the wavelength range 300-1700 nm. The effect of Bi2O3 content on the thermal stability and absorption spectra of glasses was investigated. In addition, the Judd-Ofelt parameters and oscillator strengths were calculated by employing Judd-Ofelt theory. It was observed that the positions of the fundamental absorption edge and cut-off wavelength shifted towards red as the content of Bi2O3 increased. However, there were no red shifts found both in the peak wavelength and in the center of mass wavelength of all absorption bands with Bi2O3 content increasing. The results of Judd-Ofelt theory analysis showed that Judd-Ofelt parameters Omega(t), (t = 2, 4, 6) changed sharply when Bi2O3 concentration exceeded 5 mol%. The variation trends of experimental oscillator strength were similar with those of Judd-Ofelt parameters as function of Bi2O3 concentrations. Moreover, differential scanning calorimetry experiments showed that the increases of Bi2O3 content weakened the network structure and then lowered the thermal stability of the glasses. The spontaneous emission probability A(rad), branching ratio beta and the radiative lifetime tau(rad) were also calculated and analyzed. The stimulated emission cross-section of Er3+ was calculated according to the McCumber theory. It was found that the stimulated emission cross-section of Er3+ was monotonically increases with Bi2O3 content increasing. (C) 2006 Elsevier B.V. All rights reserved.

Effect of chloride ions' introduction on structural, thermal stability, and spectroscopic properties in Yb3+Er3+-codoped germanate-bismuth-lead glasses

Yb3+Er3+-codoped chloride-modified germanate-bismuth-lead glasses have been synthesized by the conventional melting and quenching method. Structural and thermal stability properties have been obtained on the basis of the Raman spectra and differential thermal analysis, which indicate that the PbCl2 addition has an important influence on the phonon density of states, maximum phonon energy, and thermal stability of host glasses. The Judd-Ofelt intensity parameters and quantum efficiencies were calculated on the basis of the Judd-Ofelt theory and lifetime measurements. For the 1.53 mu m emission band, the full widths at the half-maximum increase and peak wavelengths are blueshifted with increasing PbCl2 content. Moreover, the effect of the PbCl2 addition on the phonon density of states, OH- content, and upconversion luminescence has been discussed and evaluated. Our results reveal that, with increasing PbCl2 content, the decrease of phonon density and OH- content contributes more to the enhanced upconversion emissions than that of maximum phonon energy. (c) 2005 Optical Society of America

Spectral properties and stability of Er3+-doped TeO2-WO3 glass

Er3+-doped TeO2-WO3 glass was fabricated and characterized by absorption spectrum, fluorescence spectrum, Raman spectrum and stability. The Judd-Ofelt parameter ohm(t)(t = 2, 4, 6) were calculated from the absorption spectrum by the Judd-Ofelt theory. The fluorescence spectrum indicates that the fluorescence width at half-maximum (FWHM) is 66nm. The stimulated emission cross-section of Er3+ in TeO2-WO3 glass at 1532 nm was calculated to be 0.80 x 10(-20) cm(2) by McCumber theory. The phonon energy of TeO2-WO3 glass is found to be 931 cm(-1). The difference between crystallization onset temperature and glass transition temperature Delta T is 112 degrees C. These results show that Er3+-doped TeO2-WO3 glass has higher stability and good spectral properties, which were useful for broadband amplifier. (c) 2005 Elsevier B.V. All rights reserved.

Spectroscopic properties and thermal stability of Er3+/Yb3+-codoped fluorophosphate glasses

A comprehensive study on the thermal stability and spectroscopic properties of Er3+/Yb3+-codoped Al(PO3)(3)-based fluorophosphate glasses is reported of the 1.5μ m fibre amplifiers in this paper. From optical absorption spectra, the Judd-Ofelt parameters of Er3+ in the glasses and several important optical properties, such as the radiative transition probability, the branching ratio and the spontaneous emission probability, have been calculated by using Judd-Ofelt theory. The fluorophosphate glass exhibits broadband near-infrared emission at 1.53μ m with a full width at half-maximum over 63nm, and a large calculated stimulated-emission cross-section of 6.85 x 10(-21)cm(2).

Au@Si-n: Growth behavior, stability and electronic structure

The configurations, stability, and electronic structure of AuSin (n = 1-16) clusters have been investigated within the framework of the density functional theory at the B3PW91/LanL2DZ and PW91/DNP levels. The results show that the Au atom begins to occupy the interior site for cages as small as Si-11 and for Si-12 the Au atom completely falls into the interior site forming Au@Si-12 cage. A relatively large embedding energy and small HOMO-LUMO gap are also found for this Au@Si-12 structure indicating enhanced chemical activity and good electronic transfer properties. All these make Au@Si-12 attractive for cluster-assembled materials.

Effects of annealing time and Si cap layer thickness on the Si/SiGe/Si heterostructures thermal stability

The effects of annealing time and Si cap layer thickness: on the thermal stability of the Si/SiGe/Si heterostructures deposited by disilane and solid-Ge molecule beam epitaxy were investigated. It is found that in the same strain state of the SiGe layers the annealing time decreases with increasing Si cap layer thickness. This effect is analyzed by a force-balance theory and an equation has been obtained to characterize the relation between the annealing time and the Si cap layer thickness. (C) 2001 Elsevier Science B.V. All rights reserved.

Four-wave mixing self-stability based on photonic crystal fiber and its applications on erbium-doped fiber lasers

The analytic solutions of coupled-mode equations of four-wave mixings (FWMs) are achieved by means of the undepleted approximation and the perturbation method. The self-stability mechanism of the FWM processes is theoretically proved and is applicable to design a new kind of triple-wavelength erbium-doped fiber lasers. The proposed fiber lasers with excellent stability and uniformity are demonstrated by using a flat-near-zero-dispersion high-nonlinear photonic-crystal-fiber. The significant excellence is analyzed in theory and is proved in experiment. Our fiber lasers can stably lase three waves with the power ripple of less than 0.4 dB. (c) 2005 Elsevier B.V. All rights reserved.

Effects of annealing time and Si cap layer thickness on the Si/SiGe/Si heterostructures thermal stability

The effects of annealing time and Si cap layer thickness: on the thermal stability of the Si/SiGe/Si heterostructures deposited by disilane and solid-Ge molecule beam epitaxy were investigated. It is found that in the same strain state of the SiGe layers the annealing time decreases with increasing Si cap layer thickness. This effect is analyzed by a force-balance theory and an equation has been obtained to characterize the relation between the annealing time and the Si cap layer thickness. (C) 2001 Elsevier Science B.V. All rights reserved.

Structural stability and electronic properties of Ba2MIrO6 (M = La, Y) by first principles

We investigate the structural stability and electronic properties of ordered perovskite-type compounds Ba2MIrO6 (M = La, Y) by use of density functional theory. Cubic (Fm-3m), rhombohedral (R-3) and monoclinic (P2(1)/n) phases are considered for each compound. It was found that the most energetically stable phase for Ba2YIrO6 and Ba2LaIrO6 is P2(1)/n andR-3, respectively. It is also interesting to find that Ba2YIrO6 in R-3 phase, which was not reported in experiment, has a slightly lower energy than experimentally observed cubic Fm-3m phase.

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.

Structural stability and electronic state of transition metal trimers

Ground state geometries were searched for transition metal trimers Sc-3, Y-3, La-3, Lu-3, Ti-3, Zr-3, and Hf-3 by density functional methods. For all the studied trimers, our calculation indicates that the ground state geometries are either equilateral triangle (Zr-3 and Hf-3) or near equilateral triangle (Ti-3, Sc-3, Y-3, La-3, and Lu-3). For rare earth trimers Sc-3, Y-3, La-3, and Lu-3, isosceles triangle (near equilateral triangle) at quartet state is the ground state. Isosceles triangle at doublet state is the competitive candidate for the ground state. For Zr-3 and Hf-3, equilateral triangle at singlet state is the most stable. For Ti-3, isosceles triangle (near equilateral triangle) at quintet state gives the ground state. For Sc-3, Zr-3, and Hf-3, where experimental results are available, the predicted geometries are in agreement with experiment in which the ground state is equilateral triangle (Zr-3) or fluxional (Sc-3 and Hf-3). For Y-3, the calculated geometry is in agreement with experimental observation and previous theoretical study that Y-3 is a bent molecule for the ground state.

Theoretical investigation of LaC3n+ (n = 0, 1, 2) clusters by density functional theory

LaC3n+ (n = 0, 1, 2) clusters have been studied using B3LYP (Becke 3-parameter-Lee-Yang-Parr) density functional method. The basis set is Dunning/ Huzinaga valence double zeta for carbon and [2s2p2d] for lanthanum, denoted LANL1DZ. Four isomers are presented for each cluster; two of them are edge binding isomers with C-2 upsilon symmetry, the other two are Linear chains with C-infinity upsilon symmetry. Meanwhile, two spin states for each isomer, that is, singlet and triplet for LaC3+, doublet and quartet for LaC3 and LaC32+, respectively, are also considered. Geometries, vibrational frequencies, infrared intensities, and other quantities are reported and discussed. The results indicate that at some spin states; the C-2 upsilon symmetry isomers are the dominant structures, while for the other spin states, linear isomers are energetically favored. (C) 1998 John Wiley & Sons, Inc.