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Materials Theory papers — page 6

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The Energetics and Electronic Structure of Defective and Irregular Surfaces on MgO
Ab initio calculations based on the density-functional pseudopotential approach have been used to study the fully relaxed structure, the electron distribution and the electronic density of states of…
L. N. Kantorovich, J. M. Holender, M. J. GillanMay 1, 1995
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Study of Oxygen Diffusion and Clustering in Silicon using an Empirical Interatomic Potential
The diffusion path and diffusivity of oxygen in crystalline silicon are computed using an empirical interatomic potential which was recently developed for modelling the interactions between oxygen…
Z. Jiang, R. A. BrownApr 25, 1995
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Electrostatic Energy Calculations for Molecular Dynamics
The evaluation of Coulomb forces is a difficult task. The summations that are involved converge only conditionally and care has to be taken in selecting the appropriate procedure to define the…
Michael J. Love, Henri J. F. JansenMar 29, 1995
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A direct pathway for sticking/desorption of H2 on Si(100)
The energetics of H2 interacting with the Si(100) surface is studied by means of ab initio total energy calculations within the framework of density functional theory. We find a direct…
P. Kratzer, B. Hammer, J. K. NorskovMar 27, 1995
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High Pressure Effects on Thermal Properties of MgO
Using the non-empirical Variational Induced Breathing (VIB) model, the thermal properties of periclase (MgO) under high pressures and temperatures are investigated using molecular dynamics, which…
Iris Inbar, R. E. CohenMar 15, 1995
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Electronic-structure-induced deformations of liquid metal clusters
Ab initio molecular dynamics is used to study deformations of sodium clusters at temperatures 500·s 1100 K. Open-shell Na14 cluster has two shape isomers, prolate and oblate, in the liquid…
H. Hakkinen, M. ManninenMar 15, 1995
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Atomistic Aspects of Diffusion and Growth on the Si and Ge (111) Surfaces
The stability of interfaces and the mechanisms of thin film growth on semiconductors are issues of central importance in electronic devices. These issues can only be understood through detailed study…
Efthimios KaxirasMar 15, 1995
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Ab initio Molecular Dynamics in Adaptive Coordinates
We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row…
Francois GygiMar 14, 1995
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Application of a new Tight-Binding method for transition metals: Manganese
A new tight-binding total energy method, which has been shown to accurately predict ground state properties of transition and noble metals, is applied to Manganese, the element with the most complex…
Michael J. Mehl, Dimitrios A. PapaconstantopoulosMar 9, 1995
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Structure and shear response in nanometer thick films
Simulations of the structure and dynamics of fluid films confined to a thickness of a few molecular diameters are described. Confining walls introduce layering and in-plane order in the adjacent…
Peter A. Thompson, Mark O. Robbins, Gary S. GrestMar 7, 1995
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Ab initio studies of structural instabilities in magnesium silicate perovskite
Density-functional simulations are used to calculate structural properties and high-symmetry phonons of the hypothetical cubic phase, the stable orthorhombic phase and an intermediate tetragonal…
M. C. Warren, G. J. AcklandMar 2, 1995
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The Static, Dynamic and Electronic Properties of Liquid Gallium Studied by First-Principles Simulation
First-principles molecular dynamics simulations having a duration of 8 ps have been used to study the static, dynamic and electronic properties of l-Ga at the temperatures 702 K and 982 K. The…
Janusz M. Holender, Mike J. Gillan, Mike C. Payne et al.Feb 27, 1995
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Static displacements and chemical correlations in alloys
Recent experiments in metallic solid solutions have revealed interesting correlations between static pair-displacements and the ordering behavior of these alloys. This paper discusses a simple…
Bulbul ChakrabortyFeb 22, 1995
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First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3
We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO3. Our approach takes advantage of two features of these transitions: the structural changes are…
W. Zhong, David Vanderbilt, K. M. RabeFeb 13, 1995
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Frustrated H-induced Instability of Mo(110)
The large interest in the properties of transition metal surfaces has been recently fostered by inelastic helium atom scattering experiments carried out by Hulpke and Luedecke. Sharp and giant…
P. Ruggerone, B. Kohler, S. Wilke et al.Feb 13, 1995
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First-principle study of excitonic self-trapping in diamond
We present a first-principles study of excitonic self-trapping in diamond. Our calculation provides evidence for self-trapping of the 1s core exciton and gives a coherent interpretation of recent…
Francesco Mauri, Roberto CarFeb 4, 1995
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A Classification Scheme for Toroidal Molecules
We construct a class of periodic tilings of the plane, which corresponds to toroidal arrangements of trivalent atoms, with pentagonal, hexagonal and heptagonal rings. Each tiling is characterized by…
Jorge Berger, Joseph E. AvronFeb 1, 1995
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Density-Polarization Functional Theory of the response of a periodic insulating solid to an electric field.
The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing…
X. Gonze, Ph. Ghosez, R. W. Godby et al.Jan 31, 1995
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A Self-Consistent First-Principles Technique Having Linear Scaling
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space…
E. Hernandez, M. J. GillanJan 25, 1995
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Electronic structure of intentionally disordered AlAs/GaAs superlattices
We use realistic pseudopotentials and a plane-wave basis to study the electronic structure of non-periodic, three-dimensional, 2000-atom (AlAs)n/(GaAs)m (001) superlattices, where the individual…
K. A. Mader, L. -W. Wang, A. ZungerJan 23, 1995
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Theory of alkali metal adsorption on close-packed metal surfaces
Results of recent density functional theory calculations for alkali metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu are studied with…
C. Stampfl, M. SchefflerJan 20, 1995
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Localized Excitons and Breaking of Chemical Bonds at III-V (110) Surfaces
Electron-hole excitations in the surface bands of GaAs(110) are analyzed using constrained density-functional theory calculations. The results show that Frenkel-type autolocalized excitons are…
Oleg Pankratov, Matthias SchefflerJan 20, 1995
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Phase Coexistence of a Stockmayer Fluid in an Applied Field
We examine two aspects of Stockmayer fluids which consists of point dipoles that additionally interact via an attractive Lennard-Jones potential. We perform Monte Carlo simulations to examine the…
Mark J. Stevens, Gary S. GrestJan 17, 1995
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First-Principles Determination of Chain-Structure Instability in KNbO3
A complete mapping in the Brillouin zone of the structural instability associated with the ferroelectric phase transitions of KNbO3 has been obtained by first-principles calculations using an LAPW…
Rici Yu, Henry KrakauerDec 21, 1994
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Ab-initio Calculations of Energies and Self-Diffusion on Flat and Stepped Surfaces of Al and their Implications on Crystal Growth
Using density-functional theory we investigate several properties of Al(111), Al(100), Al(110), and stepped Al(111) surfaces. We report results of formation energies of surfaces, steps, adatoms, and…
Roland Stumpf, Matthias SchefflerDec 12, 1994
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