Simulations of Time-Resolved X-Ray Diffraction in Laue Geometry

A method of computer simulation of Time-Resolved X-ray Diffraction (TRXD) in asymmetric Laue (transmission) geometry with an arbitrary propagating strain perpendicular to the crystal surface is presented. We present two case studies for possible strain generation by short-pulse laser irradiation: (i) a thermoelastic-like analytic model; (ii) a numerical model including effects of electron-hole diffusion, Auger recombination, deformation potential and thermal diffusion. A comparison with recent experimental results is also presented.Comment: 9 pages, 11 figure

Variational quantum Monte Carlo calculations for solid surfaces

Quantum Monte Carlo methods have proven to predict atomic and bulk properties of light and non-light elements with high accuracy. Here we report on the first variational quantum Monte Carlo (VMC) calculations for solid surfaces. Taking the boundary condition for the simulation from a finite layer geometry, the Hamiltonian, including a nonlocal pseudopotential, is cast in a layer resolved form and evaluated with a two-dimensional Ewald summation technique. The exact cancellation of all Jellium contributions to the Hamiltonian is ensured. The many-body trial wave function consists of a Slater determinant with parameterized localized orbitals and a Jastrow factor with a common two-body term plus a new confinement term representing further variational freedom to take into account the existence of the surface. We present results for the ideal (110) surface of Galliumarsenide for different system sizes. With the optimized trial wave function, we determine some properties related to a solid surface to illustrate that VMC techniques provide standard results under full inclusion of many-body effects at solid surfaces.Comment: 9 pages with 2 figures (eps) included, Latex 2.09, uses REVTEX style, submitted to Phys. Rev.

Optimization of inhomogeneous electron correlation factors in periodic solids

A method is presented for the optimization of one-body and inhomogeneous two-body terms in correlated electronic wave functions of Jastrow-Slater type. The most general form of inhomogeneous correlation term which is compatible with crystal symmetry is used and the energy is minimized with respect to all parameters using a rapidly convergent iterative approach, based on Monte Carlo sampling of the energy and fitting energy fluctuations. The energy minimization is performed exactly within statistical sampling error for the energy derivatives and the resulting one- and two-body terms of the wave function are found to be well-determined. The largest calculations performed require the optimization of over 3000 parameters. The inhomogeneous two-electron correlation terms are calculated for diamond and rhombohedral graphite. The optimal terms in diamond are found to be approximately homogeneous and isotropic over all ranges of electron separation, but exhibit some inhomogeneity at short- and intermediate-range, whereas those in graphite are found to be homogeneous at short-range, but inhomogeneous and anisotropic at intermediate- and long-range electron separation.Comment: 23 pages, 15 figures, 1 table, REVTeX4, submitted to PR

Unlocking new contrast in a scanning helium microscope.

Delicate structures (such as biological samples, organic films for polymer electronics and adsorbate layers) suffer degradation under the energetic probes of traditional microscopies. Furthermore, the charged nature of these probes presents difficulties when imaging with electric or magnetic fields, or for insulating materials where the addition of a conductive coating is not desirable. Scanning helium microscopy is able to image such structures completely non-destructively by taking advantage of a neutral helium beam as a chemically, electrically and magnetically inert probe of the sample surface. Here we present scanning helium micrographs demonstrating image contrast arising from a range of mechanisms including, for the first time, chemical contrast observed from a series of metal-semiconductor interfaces. The ability of scanning helium microscopy to distinguish between materials without the risk of damage makes it ideal for investigating a wide range of systems.This research was supported under the Australian Research Councils Discovery Projects (Project No. DP08831308) funding scheme. Postgraduate research scholarships (M.B., A.F.) from the University of Newcastle gratefully acknowledged. We thank the Newcastle and Cavendish workshops, Donald MacLaren and Kane O’Donnell for technical support, insightful discussions and assistance. This work was performed in part at both the Materials and ACT nodes of the Australian National Fabrication Facility, which is a company established under the National Collaborative Research Infrastructure Strategy to provide nano- and micro-fabrication facilities for Australia’s researchers.This is the final version of the article. It was first available from NPG via http://dx.doi.org/10.1038/ncomms1018

Quantum Monte Carlo calculations of the one-body density matrix and excitation energies of silicon

Quantum Monte Carlo (QMC) techniques are used to calculate the one-body density matrix and excitation energies for the valence electrons of bulk silicon. The one-body density matrix and energies are obtained from a Slater-Jastrow wave function with a determinant of local density approximation (LDA) orbitals. The QMC density matrix evaluated in a basis of LDA orbitals is strongly diagonally dominant. The natural orbitals obtained by diagonalizing the QMC density matrix resemble the LDA orbitals very closely. Replacing the determinant of LDA orbitals in the wave function by a determinant of natural orbitals makes no significant difference to the quality of the wave function's nodal surface, leaving the diffusion Monte Carlo energy unchanged. The Extended Koopmans' Theorem for correlated wave functions is used to calculate excitation energies for silicon, which are in reasonable agreement with the available experimental data. A diagonal approximation to the theorem, evaluated in the basis of LDA orbitals, works quite well for both the quasihole and quasielectron states. We have found that this approximation has an advantageous scaling with system size, allowing more efficient studies of larger systems.Comment: 13 pages, 4 figures. To appear in Phys. Rev.

Supersonic strain front driven by a dense electron-hole plasma

We study coherent strain in (001) Ge generated by an ultrafast laser-initiated high density electron-hole plasma. The resultant coherent pulse is probed by time-resolved x-ray diffraction through changes in the anomalous transmission. The acoustic pulse front is driven by ambipolar diffusion of the electron-hole plasma and propagates into the crystal at supersonic speeds. Simulations of the strain including electron-phonon coupling, modified by carrier diffusion and Auger recombination, are in good agreement with the observed dynamics.Comment: 4 pages, 6 figure

Calculations of the A_1 phonon frequency in photoexcited Tellurium

Calculations of the A_1 phonon frequency in photoexcited tellurium are presented. The phonon frequency as a function of photoexcited carrier density and phonon amplitude is determined. Recent pump probe experiments are interpreted in the light of these calculatons. It is proposed that, in conjunction with measurements of the phonon period in ultra-fast pump-probe reflectivity experiments, the calculated frequency shifts can be used to infer the evolution of the density of photoexcited carriers on a sub-picosecond time-scale.Comment: 15 pages Latex, 3 postscript figure

Equation of state and phonon frequency calculations of diamond at high pressures

The pressure-volume relationship and the zone-center optical phonon frequency of cubic diamond at pressures up to 600 GPa have been calculated based on Density Functional Theory within the Local Density Approximation and the Generalized Gradient Approximation. Three different approaches, viz. a pseudopotential method applied in the basis of plane waves, an all-electron method relying on Augmented Plane Waves plus Local Orbitals, and an intermediate approach implemented in the basis of Projector Augmented Waves have been used. All these methods and approximations yield consistent results for the pressure derivative of the bulk modulus and the volume dependence of the mode Grueneisen parameter of diamond. The results are at variance with recent precise measurements up to 140 GPa. Possible implications for the experimental pressure determination based on the ruby luminescence method are discussed.Comment: 10 pages, 6 figure

Observation of insulating nanoislands in ferromagnetic GaMnAs

Resonant Raman data on ferromagnetic GaMnAs reveal the existence of a new kind of defect: insulating nanoislands consisting of substitutional Mn-Ga acceptors surrounded by interstitial Mn-I donors. As indicated by the observation of a sharp 1S(3/2)-> 2S(3/2) Raman transition at similar to 703 cm(-1), the acceptor-bound holes inside the islands are isolated from the metallic surroundings. Instead, Mn-bound excitons do couple to the ferromagnetic environment, as shown by the presence of associated Raman magnon side bands. This leads to an estimate of 5-10 nm for the nanoisland radius. The islands disappear after annealing due to the removal of the Mn-I ions