First-principles study of UC2 and U2C3

The electronic structure and mechanical properties Of UC2 and U2C3 have been systematically investigated using first-principles calculations by the projector-augmented-wave (PAW) method. Furthermore, in order to describe precisely the strong on-site Coulomb repulsion among the localized U 5f electrons, we adopt the generalized gradient approximation +U formalisms for the exchange-correlation term. We show that our calculated structural parameters and electronic properties for UC2 and U2C3 are in good agreement with the experimental data by choosing an appropriate Hubbard U = 3 eV. As for the chemical bonding nature, the contour plot of charge density and total density of states suggest that UC2 and U2C3 are metallic mainly contributed by the 5f electrons, mixed with significant covalent component resulted from the strong C-C bonds. The present results also illustrate that the metal-carbon (U-C) bonding and the carbon-carbon covalent bonding in U2C3 are somewhat weaker than those in UC2, leading to the weaker thermodynamic stability at high temperature as observed by experiments.

Spin Hall effect on the kagome lattice with Rashba spin-orbit interaction

We study the spin Hall effect in the kagome lattice with Rashba spin-orbit coupling. The conserved spin Hall conductance sigma(s)(xy) (see text) and its two components, i.e., the conventional term sigma(s0)(xy) and the spin-torque-dipole term sigma(s tau)(xy), are numerically calculated, which show a series of plateaus as a function of the electron Fermi energy epsilon(F). A consistent two-band analysis, as well as a Berry-phase interpretation, is also given. We show that these plateaus are a consequence of various Fermi-surface topologies when tuning epsilon(F). In particular, we predict that compared to the case with the Fermi surface encircling the Gamma point in the Brillouin zone, the amplitude of the spin Hall conductance with the Fermi surface encircling the K points is twice enhanced, which makes it highly meaningful in the future to systematically carry out studies of the K-valley spintronics.

Design of two-dimensional photonic crystal edge emitting laser for photonic integrated circuits

An edge emitting laser based on two-dimensional photonic crystal slabs is proposed. The device consists of a square lattice microcavity, which is composed of two structures with the same period but different radius of air-holes, and a waveguide. In the cavity, laser resonance in the inner structure benelits from not only the anomalous dispersion characteristic of the first band-edge at the M point in the first Brillouin-zone but also zero photon states in the outer structure. A line defect waveguide is introduced in the outer structure for extracting photons from the inner cavity. Three-dimensional finite-difference time-domain simulations apparently show the in-plane laser output from the waveguide. The microcavity has an effective mode volume of about 3.2(lambda/eta(slab))(3) for oscillation -mode and the quality factor of the device including line defect waveguide is estimated to be as high as 1300.

Phonon-induced Raman scattering in GaNAs

The Raman scattering spectra of MBE-grown GaNAs epilayers were investigated. The resonant enhancement of Raman scattering due to the E+ states in the conduction band was observed and the Raman peaks related to the phonons at non-Gamma points of the Brillouin Zone were detected. II was clearly seen that the local vibrational mode induced by nitrogen impurities evolves to the GaN-like lattice phonon mode when the nitrogen content increases. By comparing the Raman spectra measured before and after 850 degreesC rapid thermal annealing, it was tentatively suggested that two weak peaks were induced by the pairing or clustering effect of nitrogen.

ENERGY-LEVEL CALCULATIONS OF THE RECONSTRUCTED 90-DEGREES PARTIAL DISLOCATION IN SILICON

An LCAO scheme taking into account 10 atomic orbitals (s-, p-, and d-type) applied to a supercell containing 256 atoms is used to calculate the bound states of the reconstructed 90-degrees partial dislocation in Si. The results differ significantly from our earlier calculations on the unreconstructed 90-degrees partial using the same method. We find two bands separate from each other in the entire Brillouin zone and the upper band penetrates deep into the indirect band gap which is in contradiction with the general opinion that core reconstruction clears the band gap of dislocation states.

CALCULATION OF DIELECTRIC-CONSTANTS FOR SEMICONDUCTORS - AN APPLICATION OF ABINITIO PSEUDOPOTENTIAL METHOD

We have used ab initio pseudopotential method to generate basis wavefunctions and eigen energies to carry out first principle calculations of the static macroscopic dielectric constant for GaAs and GaP. The resulted converged random phase approximation (RPA) value is 12.55 and 10.71, in excellent agreement to the experimental value of 12.4 and 10.86, respectively. The inclusion of the exchange correlation contribution makes the calculated result slightly worsen. A convergence test with respect to the number of k points in Brillouin zone (BZ) integration was carried out. Sixty irreducible BZ k points were used to achieve the converged results. Integration with only 10 special k points increased the RPA value by 15%.

1ST-PRINCIPLES CALCULATIONS FOR QUASI-PARTICLE ENERGIES OF GAP AND GAAS

We have applied the Green-function method in the GW approximation to calculate quasiparticle energies for the semiconductors GaP and GaAs. Good agreement between the calculated excitation energies and the experimental results was achieved. We obtained calculated direct band gaps of GaP and GaAs of 2.93 and 1.42 eV, respectively, in comparison with the experimental values of 2.90 and 1.52 eV, respectively. An ab initio pseudopotential method has been used to generate basis wave functions and charge densities for calculating the dielectric matrix elements and self-enegies. To evaluate the dynamical effects of the screened interaction, the generalized-plasma-pole model has been utilized to extend the dielectric matrix elements from static results to finite frequencies. We presen the calculated quasiparticle energies at various high-symmetry points of the Brillouin zone and compare them with the experimental results and other calculations.

Second-Order Raman Scattering from n- and p-Type 4H-SiC

The results of second-order Raman-scattering experiments on n- and p-type 4H-SiC are presented,covering the acoustic and the optical overtone spectral regions.Some of the observed structures in the spectra are assigned to particular phonon branches and the points in the Brillouin zone from which the scattering originates.There exists a doublet at 626/636cm-1 with energy difference about 10cm-1 in both n- and p-type 4H-SiC,which is similar to the doublet structure with the same energy difference founded in hexagonal GaN,ZnO, and AlN.The cutoff frequency at 1926cm-1 of the second-order Raman is not the overtone of the A1(LO) peak of the n-type doping 4H-SiC,but that of the undoping one.The second-order Raman spectrum of 4H-SiC can hardly be affected by doping species or doping density.

Influence of Local Magnetic Fields on P-Doped Si Floating Zone Melting Crystal Growth in Microgravity

A two-dimensional axisymmetric numerical model is presented to study the influence of local magnetic fields on P-doped Si floating zone melting crystal growth in microgravity. The model is developed based on the finite difference method in a boundary-fitted curvilinear coordinate system. Extensive numerical simulations are carried out, and parameters studied include the curved growth interface shape and the magnetic field configurations. Computed results show that the local magnetic field is more effective in reducing the impurity concentration nonuniformity at the growth interface in comparison with the longitudinal magnetic field. Moreover, the curved growth interface causes more serious impurity concentration nonuniformity at the growth interface than the case with a planar growth interface.

Effect of non-uniform magnetic field on crystal growth by floating-zone method in microgravity

The magnetic damping effect of the non-uniform magnetic field on the floating-zone crystal growth process in microgravity is studied by numerical simulation. The results show that the non-uniform magnetic field with designed configuration can effectively reduce the flow near the free surface and then in the melt zone. At the same time, the designed magnetic field can improve the impurity concentration non-uniformity along the solidification interface. The primary principles of the magnetic field configuration design are also discussed.

Numerical simulation of magnetic field design for damping thermocapillary convection in a floating half-zone

The magnetic fields produced by electrical coils are designed for damping the the thermocapillary convection in a floating half-zone in microgravity. The fields are designed specially to reduce the flow near the free surface and then in the melt zone by adjusting the longitudinal coil positions close to the melt zone. The effects of the designed magnetic fields on reducing the flow velocity and temperature distribution non-uniformity in the melt zone are stronger than those of the case of an uniform longitudinal magnetic field obtained by numerical simulation, particularly at the melt-rod interface. It brings fundamental insights into the heat and mass transfer control at the solidification interface by the magnetic field design for crystal growth by the floating full-zone method.

Experimental Study on the Transition Process to the Oscillatory Thermocapillary Convections in a Floating Half Zone

The transition process of the thermocapillary convection from a steady and axisymmetric mode to the oscillatory mode in a liquid bridge with a fixed aspect ratio and varied volume ratio was studied experimentally. To ensure the surface tension to play an important role in the ground-based experiment, the geometrical configuration of the liquid bridge was so designed that the associated dynamic Bond number Bd ≈ 1. The velocity fields were measured by Particle Image Velocimetry (PIV) technique to effectively distinguish the different flow modes during the transition period in the experiments. Our experiments showed that as the temperature difference increased the slender and fat bridges presented quite different features on the evolution in their flow feature: for the former the thermocapillary convection transformed from a steady and axisymmetric pattern directly into an oscillatory one; but for the latter a transition flow status, characterized by an axial asymmetric steady convection, appeared before reaching the oscillatory mode. Experimental observations agree with the results of numerical simulations and it is obvious that the volume of liquid bridge is a sensitive geometric parameter. In addition, at the initial stage of the oscillation, for the former a rotating oscillatory convection with azimuthal wave number m = 1 was observed while for the latter a pulsating oscillatory pattern with azimuthal wave number m = 2 emerged, and then with further increase of the temperature difference, the pulsating oscillatory convection with azimuthal wave number m = 2 evolved into a rotating oscillatory pattern with azimuthal wave number m = 2.

Study on Flow Patterns of Oscillatory Thermocapillary Convection In Floating Half Zone by PIV

The velocity fields of oscillatory convection have been measured using the techniques of Particle Image Velocimetry (PIV) in a liquid bridge of half floating zone with small typical scales of a few millimeters for emphasizing the thermocapillary effect in comparison with the effect of buoyancy. The flow patterns of the oscillatory flow have been studied experimentally in a liquid bridge. The flow patterns in the liquid bridge are classified with mode numbers according to oscillatory flow characteristics. Results of the experiment show that the mode depends on the aspect ratio as well as the volume ratio of the liquid bridge. The experimental results are helpful for studying the structure of flow at the onset of oscillatory thermocapillary convection in a liquid bridge.

Investigation on Depth of Heat Affected Zone of Discharge Spot by High Repetitive Rate YAG Laser-Induced Discharge Texturing

It is known that the press formability and the elongation of laser textured sheet are improved, and the service life of textured roll is longer than that of the un-textured roll due to hardening of the treated surface. One of the goals to develop high repetitive rate YAG laser-induced discharge texturing (LIDT) is to get deeper hardening zone. By observing and measuring cross-section of LIDT spots in different discharge conditions, it is found that the single-crater, which is formed by the discharge conditions of anode, which is covered by an oil film and with rectangular current waveform, has the most depth of heat affected zone (HAZ) comparing with other crater shapes when discharge energy is the same. The depth of HAZ is mainly depends on pulse duration when the discharge spot is single-crater. The results are analyzed.

A simulation model of a floating half zone

A simulation model of a floating half zone was suggested by steady numerical simulation and experiment respectively, in the previous papers [Q.S. Chen, W.R. Hu, Int. J. Mass Heat Transfer 40 (1997) 757; J.H. Han, Y. Ar, R. Zhou, W.R. Hue, Int. J. Mass Heat Transfer 40 (1997) 2671]. In the present paper, the simulation model is studied by using the method of unsteady and three-dimensional numerical simulation, and the transient process from steady convection to oscillatory convection is especially analyzed. Comparison of onsets of oscillation for both simulation model and the usual model were obtained, and the results show that the critical Marangoni number of the simulation model is obviously smaller than that of the usual model for the same slender liquid bridge. This implies that the usual model of a floating half zone gives a lower estimation on the onset of oscillation for floating zone convection.