Structural Stability of CaCuMn6O12 under High Pressure and Low Temperature

In situ high pressure energy-dispersive x-ray synchrotron radiation diffraction and resistance experiments are carried out on CaCuMn6O12. Its crystal structure is stable in the measured pressure range. The equation of state of CaCuMn6O12 is obtained from the V/Vo - P relationship （V and Vo are the volumes at pressure P and at atmosphere）. The bulk modulus Bo is calculated based on the Birch-Murnaghan equation. Low temperature x-ray diffraction shows no phase transition occurring down to 160K.     

Electronic Structure of Si1-xⅣx/Si Superlattices on Si （001）

We have preformed systematical ab initio studies of the structural and electronic properties of short-period Si1-xⅣx/Si （x = 0.125, 0.25, 0.5, Ⅳ=Ge, Sn） superlattices （SLs） grown along the [001] direction on bulk Si. The present calculations reveal that the Si0.875Ge0.125/Si, Si0.75Ge0.25/Si and Si0.875Sn0.125/Si are the F-point direct bandgap semiconductors. The technological importance lies in the expectation that the direct gap Si1-xⅣx/Si SLs may be used as components in integrated optoelectronic devices, in conjunction with the already well-established and highly advanced silicon technology.     

Structural Change in Au^3＋-Doped BK7 Glass Irradiated by Femtosecond Laser

We report on structural change in an Au^3＋-doped BK7 glass irradiated by an infrared femtosecond laser at 800 nm. A grating structure is inscribed in the glass sample. The glass sample is then annealed at various temperatures. Structural change of the grating is observed by an optical microscope. Absorption spectra indicate that colour centres are induced after the laser irradiation, and they decrease with increasing annealing temperature. Au nanoparticles are precipitated at high temperatures （≥ 600℃）. The mechanisms of the phenomena are discussed.     

First-Principles Prediction of High-Pressure Phase of CaC6

The lattice dynamics of rhombohedral GaG6 is studied as a function orpressure to probe Its high pressure phase with low superconducting transition temperature using the density functional liner-response theory. The pressureinduced phase transition in CaC6 is attributable to the softening transverse acoustic （TA） phonon mode at the zone boundary X （0.5, 0.0, 0.5） point. The high pressure phase is then explored by performing fully structural optimization in the supercell which accommodates the atomic displacements corresponding to the eigenvectors of the unstable mode of TA（X）. The high-pressure phase is predicted to be a monoclinic unit cell with space group P21/m.     

Helical Shell Structures of Ni-A1 Alloy Nanowires and Their Electronic Transport Properties

Six kinds of Ni-A1 alloy nanowires are optimized by means of simulated annealing. The optimized structures show that the Ni-A1 alloy nanowires are helical shell structures that are wound by three atomic strands, which is very similar to the case with pure metallic nanowires. The densities of states （DOS）, transmission function T（ E）, current-voltage （I - V） curves, and the conductance spectra of these alloy nanowires are also investigated. Our results indicate that the conductance spectra depend on the geometric structure properties and the ingredients of the alloy nanowires. We observe and study the nonlinear contribution to the I-V characteristics that are due to the quantum size effect and the impurity effect. The addition of Ni atoms decreases the conductance of the Ni-A1 alloy nanowire because the doping atom Ni change the electronic band structures and the charge density distribution. The interesting statistical results shed light on the physics of quantum transport at the nano-scale.     

Development of the Technique for Fabricating Submicron Moire Gratings on Metal Materials Using Focused Ion Beam Milling

A focused gallium ion （Ga＋） beam is used to fabricate micro/submicron spacing gratings on the surface of porous NiTi shape memory alloy （SMA ）. The crossing type of gratings with double-frequency （25001/mm and 50001/mm） using the focused ion beam （FIB） milling are successfully produced in a combination mode or superposition mode. Based on the double-frequency gratings, high-quality scanning electron microscopy （SEM） Moird patterns are obtained to study the micro-scale deformation of porous NiTi SMA. The grating fabrication technique is discussed in detail. The experimental results verify the feasibility of fabricating high frequency grating on metal surface using FIB milling.     

Electronic Structure and Optical Properties of Semiconducting Orthorhombic BaSi2

Full potential linearized augmented plane wave （FPLAPW） method calculations are carried out for semiconducting orthorhombic BaSi2. The optical properties and the origin of the different optical transitions are investigated. Our calculated band gap of 1.0918eV is indirect, which is in good agreement with the experimental result. The bonds between Ba and Si are considered to be electrovalent bond. The anlsotropy in the imaginary part ε2（w） and real part εl（w） of the optical dielectric tensor are analysed. The contributions of various transition peaks are explained from the imagnary part of the dielectric function.     

fficient Scheme for Implementing a Fredkin Gate via Resonant Interaction with Two-Mode Cavity Quantum Electrodynamics

A scheme for implementing a Fredkin gate with an atom sent through a microwave cavity is proposed. The scheme is based on the resonant atom-cavity interaction so that the gating time is sharply short, which is important in view of decoherence.     

Light Irradiation through Small Particles and Its Applications for Surface Nanostructuring in Near Field

We investigate the light scattering through small particles and its applications in nanostructuring, such as nanobumping, nanopatterning and dry laser cleaning. The theoretical calculation based on Mie theory provides an exact solution for sphere cavity resonance and plasmon resonance, which are two mechanisms for dielectric and metallic particles assisted surface nanostructuring in near field. The experimental results indicate that nanobumps on glass surface and subwavelength holes array on silicon surface can be formed without cracks with the self-assembly of 1 μm silica particle mask under laser irradiation. It is also found that the scattering wave by 40 nm gold particles can propagate 200 times away in terms of particle radius as recorded by photoresist under the UV light irradiation. Meanwhile, dry laser cleaning of 40nm gold particle on silicon wafer is demonstrated at plasmonic resonance frequency. The total cleaning efficiency is estimated to be 80%.     

Density functional theory study on LaNi4.5Al0.5 hydride phase： electronic properties and sites occupation＊

In this paper the crystal structure, electronic structure and hydrogen site occupation of LaNi4.5Al0.5Hy hydride phase （y = 5.0, 6.0） have been investigated by using full-potential linearized augmented plane wave method. The hydrogen atoms were found to prefer the 6m, 12o and 12n sites, while no 4h sites were occupied. A narrowed Ni-d band is found due to the lattice expansion, the total density of states at EF increases with y, which indicates that the compounds become less stable. The interaction between Al and Ni, H plays a dominant role in the stability of LaNi4.5Al0.5 hydride phase. The smaller the shift of EF towards the higher energy region, the more stable the compounds will be. The obtained results are compared with experimental data and discussed in the light of previous works.