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Materials Theory papers — page 2

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Scattering of hydrogen molecules from a reactive surface: Strong off-specular and rotationally inelastic diffraction
Six-dimensional quantum dynamical calculations of the scattering of H2 from a Pd(100) surface using a potential energy surface derived from density-functional theory calculations are presented. Due…
Axel Gross, Matthias SchefflerJul 19, 1996
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Variational quantum Monte Carlo ground state of GaAs
Variational quantum Monte Carlo calculations are reported for the bulk GaAs semiconductor in order to present values for the ground-state energy, the lattice constant, the bulk modulus, and some…
H. Eckstein, W. Schattke, M. Reigrotzki et al.Jul 18, 1996
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Reconstructions and faceting of H-covered Al(111)
First principles calculations show that H overlayers induce a honeycomb vacancy reconstruction on Al(111). Above one ML H coverage, Al(111) facets into surfaces vicinal to (111), with 100 faceted…
Roland StumpfJul 14, 1996
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Anisotropy of Growth of the Close-Packed Surfaces of Silver
The growth morphology of clean silver exhibits a profound anisotropy: The growing surface of Ag(111) is typically very rough while that of Ag(100) is smooth and flat. This serious and important…
Byung Deok Yu, Matthias SchefflerJul 11, 1996
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Influence of molecular vibrations on dissociative adsorption
The influence of molecular vibrations on dissociative adsorption is studied by six-dimensional quantum dynamical calculations. For the system H2 at Pd(100), which possesses non-activated pathways,…
Axel Gross, Matthias SchefflerJul 10, 1996
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The GaAs Equilibrium Crystal Shape from First-Principles
Surface energies for different GaAs surface orientations have been calculated as a function of the chemical potential. We use an energy density formalism within the first-principles pseudopotential…
N. Moll, A. Kley, E. Pehlke et al.Jul 10, 1996
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Potential, core-level and d band shifts at transition metal surfaces
We have extended the validity of the correlation between the surface 3d-core-level shift (SCLS) and the surface d band shift (SDBS) to the entire 4d transition metal series and to the neighboring…
M. V. Ganduglia-Pirovano, V. Natoli, M. H. Cohen et al.Jul 10, 1996
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Gross and Scheffler Reply
Among other things (e.g. steering and steric effects in dissociative adsorption) we had predicted that the initial sticking probability of H2 molecules impinging at clean Pd(100) exhibits…
Axel Gross, Matthias SchefflerJul 10, 1996
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Inhibited Al diffusion and growth roughening on Ga-coated Al (100)
Ab initio calculations indicate that the ground state for Ga adsorption on Al (100) is on-surface with local unit coverage. On Ga-coated Al (100), the bridge diffusion barrier for Al is large, but…
Vincenzo Fiorentini, Donatella Fois, Sabrina OppoJul 4, 1996
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Point-charge electrostatics in disordered alloys
A simple analytic model of point-ion electrostatics has been previously proposed in which the magnitude of the net charge qi on each atom in an ordered or random alloy depends linearly on the number…
C. Wolverton, Alex Zunger, S. Froyen et al.Jul 2, 1996
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Structure and Stability of Si(114)-(2x1)
We describe a recently discovered stable planar surface of silicon, Si(114). This high-index surface, oriented 19.5 degrees away from (001) toward (111), undergoes a 2x1 reconstruction. We propose a…
Steven C. Erwin, Alison A. Baski, Lloyd J. WhitmanJun 28, 1996
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Effects of crack tip geometry on dislocation emission and cleavage: A possible path to enhanced ductility
We present a systematic study of the effect of crack blunting on subsequent crack propagation and dislocation emission. We show that the stress intensity factor required to propagate the crack is…
J. Schiøtz, L. M. Canel, A. E. CarlssonJun 27, 1996
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Phonon softening and superconductivity in tellurium under pressure
The phonon dispersion and the electron-phonon interaction for the β-Po and the bcc high pressure phases of tellurium are computed with density-functional perturbation theory. Our calculations…
Francesco Mauri, Oleg Zakharov, Stefano de Gironcoli et al.Jun 25, 1996
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Multigrid Methods in Electronic Structure Calculations
We describe 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 provide effective convergence…
E. L. Briggs, D. J. Sullivan, J. BernholcJun 21, 1996
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Semiempirical Hartree-Fock calculations for KNbO3
In applying the semiempirical intermediate neglect of differential overlap (INDO) method based on the Hartree-Fock formalism to a cubic perovskite-based ferroelectric material KNbO3, it was…
R. I. Eglitis, A. V. Postnikov, G. BorstelJun 5, 1996
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Anomalies in He atom scattering spectra of the H-covered Mo(110) and W(110) surfaces
Helium atom scattering (HAS) studies of the H-covered Mo(110) and W(110) surfaces reveal a twofold anomaly in the respective dispersion curves. In order to explain this unusual behavior we performed…
Bernd Kohler, Paolo Ruggerone, Matthias SchefflerMay 8, 1996
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The Melting Curve and Premelting of MgO
The melting curve for MgO was obtained using molecular dynamics and a non-empirical, many-body potential. We also studied premelting effects by computing the dynamical structure factor in the crystal…
R. E. Cohen, J. S. WeitzMay 3, 1996
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Magnetic susceptibility of insulators from first principles
We present an ab initio approach for the computation of the magnetic susceptibility χ of insulators. The approach is applied to compute χ in diamond and in solid neon using density…
Francesco Mauri, Steven G. LouieApr 28, 1996
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Slip energy barriers in aluminum and implications for ductile versus brittle behavior
We conisder the brittle versus ductile behavior of aluminum in the framework of the Peierls-model analysis of dislocation emission from a crack tip. To this end, we perform first-principles quantum…
Yuemin Sun, Efthimios KaxirasApr 26, 1996
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Generalized Stacking Fault Energy Surfaces and Dislocation Properties of Silicon: A First-Principles Theoretical Study
The generalized stacking fault (GSF) energy surfaces have received considerable attention due to their close relation to the mechanical properties of solids. We present a detailed study of the GSF…
Yu-min Juan, Efthimios KaxirasApr 26, 1996
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Modeling of Covalent Bonding in Solids by Inversion of Cohesive Energy Curves
We provide a systematic test of empirical theories of covalent bonding in solids using an exact procedure to invert ab initio cohesive energy curves. By considering multiple structures of the same…
Martin Z. Bazant, Efthimios KaxirasApr 25, 1996
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Structure, barriers and relaxation mechanisms of kinks in the 90-degree partial dislocation in silicon
Kink defects in the 90-degree partial dislocation in silicon are studied using a linear-scaling density-matrix technique. The asymmetric core reconstruction plays a crucial role, generating at least…
R. W. Nunes, J. Bennetto, David VanderbiltApr 24, 1996
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Inelastic Collapse of Three Particles
A system of three particles undergoing inelastic collisions in arbitrary spatial dimensions is studied with the aim of establishing the domain of ``inelastic collapse''---an infinite number…
Tong Zhou, Leo KadanoffApr 10, 1996
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On The Low-Frequency Vibrational Modes of C60
The vibrational spectrum of C60 is compared to the spectrum of a classical isotropic elastic spherical shell. We show correlations between the low frequency modes of C60 and those of the…
Dennis P. Clougherty, John P. GormanApr 10, 1996
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Modeling of Dislocation Structures in Materials
A phenomenological model of the evolution of an ensemble of interacting dislocations in an isotropic elastic medium is formulated. The line-defect microstructure is described in terms of a spatially…
J. M. Rickman, Jorge VinalsApr 9, 1996
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