Spin-dependent resonant tunneling through semimetallic ErAs quantum wellsResonant tunneling through semimetallic ErAs quantum wells embedded in GaAs structures with AlAs barriers was recently found to exhibit an intriguing behavior in magnetic fields which is explained in…A. G. Petukhov, W. R. L. Lambrecht, B. Segall·Aug 2, 1995SaveLearn
Interlayer Coupling in Magnetic/Pd MultilayersThe Anderson model of local-state conduction electron mixing is applied to the p roblem of interlayer magnetic coupling in metallic multilayered structures with palladium (Pd) spacer layers. An…Zhu-Pei Shi, Barry M. Klein·Aug 1, 1995SaveLearn
Water Chemisorption and Reconstruction of the MgO SurfaceThe observed reactivity of MgO with water is in apparent conflict with theoretical calculations which show that molecular dissociation does not occur on a perfect (001) surface. We have performed…K. Refson, R. A. Wogelius, D. G. Fraser et al.·Aug 1, 1995SaveLearn
Localization and band-gap pinning in semiconductor superlattices with layer-thickness fluctuationsWe consider (AlAs)n/(GaAs)n superlattices with random thickness fluctuations Delta-n around the nominal period n. Using three-dimensional pseudopotential plane-wave band theory, we show that (i)…K. A. Mader, A. Zunger·Jul 27, 1995SaveLearn
The Ab-Initio Simulation of the Liquid Ga-Se SystemAb-initio dynamical simulation is used to study the liquid Ga-Se system at the three concentrations Ga2Se, GaSe and Ga2Se3 at the temperature 1300~K. The simulations are based on the density…J. M. Holender, M. J. Gillan·Jul 12, 1995SaveLearn
Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H2 at Pd(100): Steering and Steric EffectsWe report the first six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption. Using a potential energy surface obtained by density functional theory…Axel Gross, Steffen Wilke, Matthias Scheffler·Jul 12, 1995SaveLearn
Structural and Magnetic Properties of Trigonal IronFirst principles calculations of the electronic structure of trigonal iron were performed using density function theory. The results are used to predict lattice spacings, magnetic moments and elastic…S. Fox, H. J. F. Jansen·Jun 30, 1995SaveLearn
Ab-initio simulation of high-temperature liquid seleniumAb initio molecular dynamics simulation is used to investigate the structure and dynamics of liquid Se at temperatures of 870 and 1370~K. The calculated static structure factor is in excellent…F. Kirchhoff, M. J. Gillan, J. M. Holender·Jun 29, 1995SaveLearn
Spin-polarization-induced structural selectivity in Pd3X and Pt3X (X=3d) compoundsSpin-polarization is known to lead to important magnetic and optical effects in open-shell atoms and elemental solids, but has rarely been implicated in controlling structural…Z. W. Lu, B. M. Klein, A. Zunger·Jun 29, 1995SaveLearn
Large Scale Electronic Structure Calculations with Multigrid AccelerationWe have developed a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods permit efficient…E. L. Briggs, D. J. Sullivan, J. Bernholc·Jun 21, 1995SaveLearn
Real-Space Adaptive-Coordinate Electronic Structure CalculationsWe present a real-space adaptive-coordinate method, which combines the advantages of the finite-difference approach with the accuracy and flexibility of the adaptive coordinate method. The…Francois Gygi, Giulia Galli·Jun 20, 1995SaveLearn
Molecular geometry optimization with a genetic algorithmWe present a method for reliably determining the lowest energy structure of an atomic cluster in an arbitrary model potential. The method is based on a genetic algorithm, which operates on a…D. M. Deaven, K. M. Ho·Jun 16, 1995SaveLearn
Mechanism of Laser Induced CompactionFused Silica is the material of choice for UV optical systems such as the projection optics in microlithography systems. Unfortunately fused silica is not stable under UV irradition and undergoes…G. Gallatin·Jun 15, 1995SaveLearn
Complex ion formation in liquid Ag-Se alloysAb initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is…F. Kirchhoff, J. M. Holender, M. J. Gillan·Jun 13, 1995SaveLearn
Insulator-metal transition in solid hydrogen: Implication of electronic structure calculations for recent experimentsElectronic structure calculations for compressed molecular hydrogen are performed to provide more insight into the diversity of phenomena recently observed experimentally. We perform full-potential…I. I. Mazin, Ronald E. Cohen·Jun 8, 1995SaveLearn
The Structure of the Stoichiometric and Reduced SnO2 (110) SurfaceFirst-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations…I. Manassidis, J. Goniakowski, L. N. Kantorovich et al.·May 31, 1995SaveLearn
Metastability of NbN in the ordered vacancy NbO phaseA metastable phase of NbN with superconducting Tc=16.4 K was reported recently by Treece and collaborators. The reported structure of the thin film sample deviates from the rocksalt (B1) NbN…E. C. Ethridge, S. C. Erwin, W. E. Pickett·May 24, 1995SaveLearn
Ferroelectric Phase Transitions from First PrinciplesAn effective Hamiltonian for the ferroelectric transition in PbTiO3 is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of…K. M. Rabe, U. V. Waghmare·May 18, 1995SaveLearn
Polymorphism and metastability in NbN: Structural predictions from first principlesWe use ab initio pseudopotential total energy calculations with a plane wave basis set to investigate the structural energetics of various phases of polymorphic NbN. Particular attention is given to…S. Ogut, K. M. Rabe·May 17, 1995SaveLearn
A scaling hypothesis for corrections to total energy and stress in plane- wave based ab initio calculationsWe present a new technique aimed at preventing plane-wave based total energy and stress calculations from the effect of abrupt changes in basis set size. This s cheme relies on the interpolation of…G. -M. Rignanese, Ph. Ghosez, J. -C. Charlier et al.·May 16, 1995SaveLearn
Periodic Slab LAPW Computations for Ferroelectric BaTiO3Linearized augmented plane wave (LAPW) calculations are performed for periodic (001) and (111) slabs of BaTiO3 to understand the effects of surfaces on ferroelectric BaTiO3. The (111) slab is…R. E. Cohen·May 12, 1995SaveLearn
Fracture driven by a Thermal GradientMotivated by recent experiments by Yuse and Sano (Nature, 362, 329 (1993)), we propose a discrete model of linear springs for studying fracture in thin and elastically isotropic brittle films. The…Oscar Pla·May 12, 1995SaveLearn
ELECTRONIC STRUCTURE OF FeSiThe full set of high-energy spectroscopy measurements including X-ray photoelectron valence band spectra and soft X-ray emission valence band spectra of both components of FeSi (Fe Kbeta5, Fe…V. R. Galakhov, E. Z. Kurmaev, V. M. Cherkashenko et al.·May 11, 1995SaveLearn
Monte-Carlo simulations of the recombination dynamics in porous siliconA simple lattice model describing the recombination dynamics in visible light emitting porous Silicon is presented. In the model, each occupied lattice site represents a Si crystal of nanometer size.…H. Eduardo Roman, Lorenzo Pavesi·May 9, 1995SaveLearn
Chemical Hardness, Linear Response, and Pseudopotential TransferabilityWe propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our…A. Filippetti, David Vanderbilt, W. Zhong et al.·May 5, 1995SaveLearn