A First-principles Calculation of Structures and Stability of Al_(13)I Cluster

Using first-principles pseudo-potential plane wave method, the energetics, geometrical and electronic structures of three Al13I cluster isomers were calculated. The calculation results of the binding energy indicate Al13I cluster is more stable than Al13 cluster although its electrons are not a magic number as in Alia cluster, and among Al13I cluster isomers the ＂Bridge＂ structure is the most stable, the second is the ＂Ontop＂ structure, and the worst is the ＂Hollow＂ structure. By analyzing the geometrical structures of Al13I cluster isomers, it is found that after I atom and Al13 cluster combine the geometrical structures of Al13 moieties are changed besides Al13I Hollow cluster, in which the Alia moiety is still a regular icosahedron. For Al13I Ontop cluster, the Al13 moiety has a shrinking trend to I, whereas in Al13I Bridge cluster it is distorted. Mulliken population analysis shows for the interaction of electrons between Al-I atoms in Al13I cluster not only there exists an ionic bonding but there is a covalent bonding. Part of electrons in the Alia cluster transfer to I as Al13 cluster and I atom combine. The order of the strength of covalent bonding between Al13 moiety and I in Al13I cluster isomers is Al13IBridge〉Al13IHollow〉Al13I Ontop. Further analysis of electric structures of Al13 and Al13I clusters indicates a higher stability of Al13I cluster than Al13 cluster can be attributed to the s-p hybridization of 3s and 3p electrons of Al in Al13 moiety induced by 1 doped, which leads to fewer electrons N（EF） at EF in Al13I and a larger energy gap △EH-L between HOMO and LUMO levels in Al13I cluster. The distinguish of structural stability of Al13I cluster isomers mainly originates from their different magnitudes .in decrease of N（EF） and increase of △EH-L relative to Al13 cluster. The fewest N（EF） and the largest △EH-L are responsible for the high stability of Al13I Bridge cluster.

Tuning of band gaps for a two-dimensional piezoelectric phononic crystal with a rectangular lattice

In this paper, the elastic wave propagation in a two-dimensional piezoelectric phononic crystal is studied by considering the mechanic-electric coupling. The generalized eigenvalue equation is obtained by the relation of the mechanic and electric fields as well as the Bloch-Floquet theorem. The band structures of both the in-plane and anti-plane modes are calculated for a rectangular lattice by the planewave expansion method. The effects of the lattice constant ratio and the piezoelectricity with different filling fractions are analyzed. The results show that the largest gap width is not always obtained for a square lattice. In some situations, a rectangular lattice may generate larger gaps. The band gap characteristics are influenced obviously by the piezoelectricity with the larger lattice constant ratios and the filling fractions.

Photonic band structures of two-dimensional photonic crystals with deformed lattices

Using the plane-wave expansion method, we have calculated and analysed the changes of photonic band structures arising from two kinds of deformed lattices, including the stretching and shrinking of lattices. The square lattice with square air holes and the triangular lattice with circular air holes are both studied. Calculated results show that the change of lattice size in some special ranges can enlarge the band gap, which depends strongly on the filling factor of air holes in photonic crystals; and besides, the asymmetric band edges will appear with the broken symmetry of lattices.

Numerical analysis of acoustic band gaps in two-dimensional periodic materials

Using the plane-wave expansion (PWE)method , the band gaps of the two-dimension phononic crystals composed of square, triangle and honeycomb arrays aluminum cylinders in the air are calculated numerically. The band structures of three lattices were compared and analyzed. It is concluded that the band-gap of honeycomb lattices is located at lower frequency fields, compared with square and triangle lattices. When the filling fraction is between 0.091 and 0.6046, the honeycomb lattices have larger band gaps and gain an advantage over square and triangle lattices. In addition, the gap map is introduced to illustrate the influences of filling fraction on the number, the relative width and the limit frequency of the band-gap.

First principles study on the charge density and the bulk modulus of the transition metals and their carbides and nitrides

A first principles study of the electronic properties and bulk modulus （B0） of the fcc and bcc transition metals, transition metal carbides and nitrides is presented. The calculations were performed by plane-wave pseudopotential method in the framework of the density functional theory with local density approximation. The density of states and the valence charge densities of these solids are plotted. The results show that B0 does not vary monotonically when the number of the valence d electrons increases. B0 reaches a maximum and then decreases for each of the four sorts of solids. It is related to the occupation of the bonding and anti-bonding states in the solid. The value of the valence charge density at the midpoint between the two nearest metal atoms tends to be proportional to B0.

The effect of electronic orbital interactions on p-type doping tendency in ZnO series： First-principles calculations

The electronic structures and optical properties of B3 ZnO series of Zn4X4-yMy（X ：O, S, Se or Te; M = N, Sb, C1 or I; y = 0 or 1） are studied by first-principles calculations using a pseudopotential plane-wave method. The results show that Zn d-X p orbital interactions play an important role in the p-type doping tendency in zinc-based Ⅱ-Ⅵ semiconductors. In ZnX, with increasing atomic number of X, Zn d-X p orbital interactions decrease and Zn s-X p orbital interactions increase. Additionally, substituting group-V elements for X will reduce the Zn d-X p orbital interactions while substituting group-VII elements for X will increase the Zn d-X p orbital interactions. The results also show that group-V-doped ZnX and group-Ⅷ-doped ZnX exhibit different optical behaviours due to their different orbital interaction effects.

Spin-polarized electronic properties of NiHe_(0.25) under pressure

This paper studies the effects of He atom on the spin-polarized electronic properties of nickel under pressures using ab initio pseudopotential plan-wave method. Under high pressures, the compound of NiHeo.25 can exist and helium- bubble can not create in Ni. A pressure-induced ferromagnetic to paramagnetic phase transition has been predicted in NiHeo.25 at about 218 GPa. It is found that under pressures, the magnetic property of Ni atoms is more strongly affected by He atom than by H atom and that the behaviour of He atom in Ni are completely different from that of H atom, like the bonding characteristics and the electron transfer.

Theoretical investigation of band-gap and mode characteristics of anti-resonance guiding photonic crystal fibres

With the full-vector plane-wave method （FVPWM） and the full-vector beam propagation method （FVBPM）, the dependences of the band-gap and mode characteristics on material index and cladding structure parameter in anti- resonance guiding photonic crystal fibres （ARGPCFs） are sufficiently analysed. An ARGPCF operating in the near- infrared wavelength is shown. The influences of the high index cylinders, glass interstitial apexes and silica structure on the characteristics of band-gaps and modes are deeply investigated. The equivalent planar waveguide theory is used for analysing such an ARGPCF filled by the isotropic materials, and the resonance and the anti-resonance characteristics r：~n h~ w~｜] r^r~dlrtpd

Propagation of Electrostatic Waves in an Ultra-Relativistic Dense Dusty Electron-Positron-Ion Plasma

The nonlinear propagation of waves (specially solitary waves) in an ultra-relativistic degenerate dense plasma (containing ultra-relativistic degenerate electrons and positrons, cold, mobile, inertial ions, and negatively charged static dust) have been investigated by the reductive perturbation method. The linear dispersion relation and Korteweg de-Vries equation have been derived whose numerical solutions have been analyzed to identify the basic features of electrostatic solitary structures that may form in such a degenerate dense plasma. The existence of solitary structures has been also verified by employing the pseudo-potential method. The implications of our results in astrophysical compact objects have been briefly discussed.

Electronic structure and optical properties of LiXH_3 and XLiH_3 (X = Be, B or C)

The equilibrium lattice constant, the cohesive energy and the electronic properties of light metal hydrides LiXH3 and XLiH3 （X = Be, B or C） with perovskite lattice structures have been investigated by using the pseudopotential plane-wave method. Large energy gap of LiBeH3 indicates that it is insulating, but other investigated hydrides are metallic. The pressure-induced metallization of LiBeH3 is found at about 120 GPa, which is attributed to the increase of Be-p electrons with pressure. The electronegativity of the p electrons of X atom is responsible for the metallicity of the investigated LiXH3 hydrides, but the electronegativity of the s electrons of X atom plays an important role in the metallicity of the investigated XLiH3 hydrides. In order to deeply understand the investigated hydrides, their optical properties have also been investigated. The optical absorption of either LiBeH3 or BeLiH3 has a strong peak at about 5 eV, showing that their optical responses are qualitatively similar. It is also found that the optical responses of other investigated hydrides are stronger than those of LiBeH3 and BeLiH3 in lower energy ranges, especially in the case of CLiH3.

A simple model for approximate bandgap structure calculation of all-solid photonic bandgap fibre based on an array of rings

A simple model for approximate bandgap structure calculation of all-solid photonic bandgap fibre based on an array of rings is proposed. In this model calculated are only the potential modes of a unit cell, which is a high-index ring in the low-index background for this fibre, rather than the whole cladding periodic structure based on Bloch＇s theorem to find the bandgap. Its accuracy is proved by comparing its results with the results obtained by using the accurate full-vector plane-wave method. High speed in computation is its great advantage over the other exact methods, because it only needs to find the roots of one-dimensional analytical expressions. And the results of this model, mode plots, offer an ideal environment to explore the basic properties of photonie bandgap clearly.

Numerical study on characteristic of two-dimensional metal/dielectric photonic crystals

An improved plan-wave expansion method is adopted to theoretically study the photonic band diagrams of twodimensional（2D） metal/dielectric photonic crystals.Based on the photonic band structures,the dependence of flat bands and photonic bandgaps on two parameters（dielectric constant and filling factor） are investigated for two types of 2D metal/dielectric（M/D） photonic crystals,hole and cylinder photonic crystals.The simulation results show that band structures are affected greatly by these two parameters.Flat bands and bandgaps can be easily obtained by tuning these parameters and the bandgap width may reach to the maximum at certain parameters.It is worth noting that the hole-type photonic crystals show more bandgaps than the corresponding cylinder ones,and the frequency ranges of bandgaps also depend strongly on these parameters.Besides,the photonic crystals containing metallic medium can obtain more modulation of photonic bands,band gaps,and large effective refractive index,etc.than the dielectric/dielectric ones.According to the numerical results,the needs of optical devices for flat bands and bandgaps can be met by selecting the suitable geometry and material parameters.

Investigation of the guided-mode characteristics of hollow-core photonic band-gap fibre with interstitial holes

This paper investigates the guided-mode characteristics of hollow-core photonic band-gap fibre （HC-PBGF） with interstitial holes fabricated by an improved twice stack-and-draw technique at visible wavelengths. Based on the simulation model with interstitial holes, the influence of glass interstitial apexes on photonic band-gaps is discussed. The existing forms of guided-mode in part band gaps are shown by using the full-vector plane-wave method. In the experiment, the observed transmission spectrum corresponds to the part band gaps obtained by simulation. The fundamental and second-order guided-modes with mixture of yellow and green light are observed through choosing appropriate fibre length and adjusting coupling device. The loss mechanism of guided-modes in HC-PBGF is also discussed.

Simulation of two-phase flows of a droplet impacting on a liquid film with an improved lattice Boltzmann model

Based on the lattice Boltzmann method（LBM）,an improved pseudo-potential model,combined with a method of adding force term,is used to simulate the two-phase flows caused by a liquid droplet impacting on a liquid film.In this model,the different phases are treated as one fluid,and the interfaces between the vapor and liquid phases can be obtained by density value of the fluid.This variant of the LBM allows one to obtain the densities of vapor and liquid with high accuracy.The model is validated by an example of phase separation.The early stage of the impact of droplet on liquid film is simulated,and the results are qualitatively consistent with physical phenomena.

On the Error Characteristics in Analyzing theRadiated Fields from Gaussian DistributedAperture by the Complex Ray Method

The radiated fields from Gaussian Distributed Aperture (GDA) can be approaximately analyzed bythe Complex Ray Method (CRM). In this article, the radiated fields derived in terms of plana wave spectrumintegral are used as standard, and the error source of the replacement by complex ray fields is found. Withdiscussions on the error characteristics of this CIUN approximation, conclusions are drawn which are expected to be helpful in applications of CRM.

A Method for Increasing X-ray Protection Capability Based on Photonic Crystal Technology

In this paper, we propose a method to improve anti-radiation capability by coating heavy metal X-ray protection glass with compound photonic crystal layers, based on the unique property of photonic crystal that light cannot be propagated within the range of band gaps. Using the plane wave expansion method,we made a theoretical study of parameters affecting the band gap structures of one-dimensional photonic crystals. Based on the findings, we chose appropriate materials and compound structure of photonic crystal so as to get high X-ray reflection coating photonic crystal layers. By this method, the reflection rate within X-ray wavelength can reach the maximum value of 100%, and the average value of over 90%. Even low-cost heavy metal X-ray protection glass of absorption coefficient value can achieve the desired effect. Thus, this method greatly decreases the anti-radiation requirements of heavy X-ray protection glass.