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Materials Theory papers

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Theory of Alkali Induced Reconstruction of the Cu(100) Surface
LEED experiments show that Li adsorbed at Cu(100) surfaces at room temperature induces a (2x1) missing row substrate reconstruction while adsorption at lower temperatures, T=180 K, results in an…
S. Quassowski, K. HermannSep 26, 1996
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A Model for the Thermal Expansion of Ag(111) and other Metal Surfaces
We develop a model to study the thermal expansion of surfaces, wherein phonon frequencies are obtained from ab initio total energy calculations. Anharmonic effects are treated exactly in the…
Shobhana Narasimhan, Matthias SchefflerSep 26, 1996
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Ab initio molecular dynamics study of the desorption of D2 from Si(100)
Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the various D2 and silicon degrees of freedom…
Axel Gross, Michel Bockstedte, Matthias SchefflerSep 25, 1996
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Diffusivity of Ga and Al adatoms on GaAs(001)
The diffusivity of Ga and Al adatoms on the (2x4) reconstructed GaAs(001) surface are evaluated using detailed ab initio total energy calculations of the potential energy surface together with…
A. Kley, M. SchefflerSep 25, 1996
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Steering and isotope effects in the dissociative adsorption of H2/Pd(100)
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By…
Axel Gross, Matthias SchefflerSep 25, 1996
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Strained tetragonal states and Bain paths in metals
Paths of tetragonal states between two phases of a material, such as bcc and fcc, are called Bain paths. Two simple Bain paths can be defined in terms of special imposed stresses, one of which…
P. Alippi, P. M. Marcus, M. SchefflerSep 25, 1996
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Reconstructions of Ir (110) and (100): an ab initio study
Prediction criteria for surface reconstructions are discussed, with reference to ab initio calculations of the (110)-1× 2 missing-row and (100)-5× 1 quasi-hexagonal reconstructions of…
Alessio Filippetti, Vincenzo FiorentiniSep 25, 1996
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Role of defects and impurities in doping of GaN
We have calculated formation energies and position of the defect levels for all native defects and for a variety of donor and acceptor impurities employing first-principles total-energy calculations.…
J. Neugebauer, C. G. Van de WalleSep 25, 1996
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Substrate-adsorbate coupling in CO-adsorbed copper
The vibrational properties of carbon monoxide adsorbed to the copper (100) surface are explored within density functional theory. Atoms of the substrate and adsorbate are treated on an equal footing…
Steven P. Lewis, Andrew M. RappeSep 23, 1996
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Basis Functions for Linear-Scaling First-Principles Calculations
In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work. We propose a…
E. Hernandez, M. J. Gillan, C. M. GoringeSep 20, 1996
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Surface Effects in Ferroelectrics: Periodic Slab Computations for BaTiO3
Total energies, electronic structure, surface energies, polarization, potentials and charge densities were studied for slabs of BaTiO3 using the Linearized Augmented Plane Wave (LAPW) method. The…
Ronald E. CohenSep 9, 1996
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Correlation effects in MgO and CaO: Cohesive energies and lattice constants
A recently proposed computational scheme based on local increments has been applied to the calculation of correlation contributions to the cohesive energy of the CaO crystal. Using ab-initio quantum…
Klaus Doll, Michael Dolg, Hermann StollSep 2, 1996
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Ab initio simulations of liquid systems: Concentration dependence of the electric conductivity of NaSn alloys
Liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80% sodium) are studied using density functional calculations combined with molecular dynamics(Car-Parrinello method). The…
R. Kaschner, M. Schoene, G. Seifert et al.Aug 29, 1996
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Reconstruction and thermal stability of the cubic SiC(001) surfaces
The (001) surfaces of cubic SiC were investigated with ab-initio molecular dynamics simulations. We show that C-terminated surfaces can have different c(2x2) and p(2x1) reconstructions, depending on…
A. Catellani, G. Galli, F. GygiAug 26, 1996
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Band Structure and Transport Properties of CrO2
Local Spin Density Approximation (LSDA) is used to calculate the energy bands of both the ferromagnetic and paramagnetic phases of metallic CrO2. The Fermi level lies in a peak in the paramagnetic…
Steven P. Lewis, Phillip B. Allen, Taizo SasakiAug 24, 1996
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Reciprocity Theorems for Ab Initio Force Calculations
We present a method for calculating ab initio interatomic forces which scales quadratically with the size of the system and provides a physically transparent representation of the force in terms of…
C. Wei, Steven P. Lewis, E. J. Mele et al.Aug 22, 1996
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Anomalous effective charges and far IR optical absorption of Al2Ru from first principles
For the orthorhombic intermetallic semiconductor Al2Ru, the bandstructure, valence charge density, zone center optical phonon frequencies, and Born effective charge and electronic dielectric…
Serdar Ogut, Karin M. RabeAug 13, 1996
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Polymers in Curved Boxes
We apply results derived in other contexts for the spectrum of the Laplace operator in curved geometries to the study of an ideal polymer chain confined to a spherical annulus in arbitrary space…
K. Yaman, P. Pincus, F. Solis et al.Aug 5, 1996
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Ab-initio study of the anomalies in the He atom scattering spectra of H/Mo(110) and H/W(110)
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 SchefflerAug 2, 1996
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Ab initio statistical mechanics of the ferroelectric phase transition in PbTiO3
An 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 a…
U. V. Waghmare, K. M. RabeAug 1, 1996
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Microscopic Estimates for Electromigration Velocities of Intragranular Voids in Aluminum Lines
We explore the effect of faceting on possible mechanisms for mass transport around electromigration voids in aluminum interconnects. Motivated by linear response estimates which suggest that particle…
L. K. Wickham, James P. SethnaJul 30, 1996
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Structure and stability of a high-coverage (1x1) oxygen phase on Ru(0001)
The formation of chemisorbed O-phases on Ru(0001) by exposure to O2 at low pressures is apparently limited to coverages Theta <= 0.5. Using low-energy electron diffraction and density functional…
C. Stampfl, S. Schwegmann, H. Over et al.Jul 30, 1996
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Local Isoelectronic Reactivity of Solid Surfaces
The quantity wN(r) = ( 1/ k2 Tel)[partial n(r, Tel) / partial Tel](v(r),N) is introduced as a convenient measure of the local isoelectronic reactivity of surfaces. It characterizes the local…
Steffen Wilke, Morrel H. Cohen, Matthias SchefflerJul 23, 1996
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The equilibrium shape of InAs quantum dots grown on a GaAs(001) substrate
The equilibrium shape of strained InAs quantum dots grown epitaxially on a GaAs(001) substrate is derived as a function of volume. InAs surface energies are calculated within density-functional…
Eckhard Pehlke, Nikolaj Moll, Matthias SchefflerJul 19, 1996
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Ab initio Molecular Dynamics Study of D2 Desorption from Si(100)
Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the hydrogen and silicon degrees of freedom…
Axel Gross, Michel Bockstedte, Matthias SchefflerJul 19, 1996
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