Volume 141, Issue 1

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December 1988

Symposium T – Atomic Scale Calculations in Materials Science

Issue Editors:

J. Tersoff,
D. Vanderbilt,
V. Vitek

66 articles in this issue

Variational Quantum Monte Carlo Calculation of Materials Properties
Steven G. Louie
OriginalPaper 28 February 2011 Pages: 3 - 12
Pseudoatomic Orbital Compact Basis Sets: Applications to Metallic Systems
Robert W. Jansen
B. H. Klein
OriginalPaper 28 February 2011 Pages: 13 - 18
Quantum Chemical Molecular Dynamics
A. Caro
M. Victoria
OriginalPaper 28 February 2011 Pages: 19 - 24
An Ab-Initio Multicenter Tight-Binding Model for Molecular Dynamics Simulations
Otto F. Sankey
David J. Niklewski
OriginalPaper 28 February 2011 Pages: 25 - 30
The Embedded Atom Method: Theory and Application
M. I. Baskes
M. S. Daw
S. M. Foiles
OriginalPaper 28 February 2011 Pages: 31 - 41
Beyond the Embedded Atom Interatomic Potential
Eduardo J. Savino
Satish Rao
R. Pasianot
OriginalPaper 28 February 2011 Pages: 43 - 49
A Semi-Empirical Potential for Graphite
D. J. Oh
R. A. Johnson
OriginalPaper 28 February 2011 Pages: 51 - 57
Tersoff-Type Potentials for Carbon, Hydrogen and Oxygen
Donald W. Brenner
OriginalPaper 28 February 2011 Pages: 59 - 64
Interatomic Potentials in Ioncovalent Solids
A. N. Cormack
C. R. A. Catlow
OriginalPaper 28 February 2011 Pages: 65 - 70
Computer-Generated Structural Models for a-Si:H
Laurent J. Lewis
Normand Mousseau
FranÇois Drolet
OriginalPaper 28 February 2011 Pages: 71 - 76
The Self Energy Approach for Calculation of Quasiparticle Energies in Materials Systems
Mark S. Hybertsen
OriginalPaper 28 February 2011 Pages: 79 - 84
Hyperfine Interactions in Dangling-Bond Defects
Michael Cook
C. T. White
OriginalPaper 28 February 2011 Pages: 85 - 90
A First-Principles Calculation of the Resistivity and Thermopower in Strong-Scattering Alloys
Randall H. Brown
Philip B. Allen
William H. Butler
OriginalPaper 28 February 2011 Pages: 91 - 96
Calculation of the Hubbard-Type Many Body Interaction Parameters using Constrained Density Functional Theory
Michael Schluter
Mark S. Hybertsen
Niels E. Christensen
OriginalPaper 28 February 2011 Pages: 97 - 102
A Tight-Binding Hamiltonian for the High-Temperature Superconductor YBa₂Cu₃O₇
M. J. DeWeert
D. A. Papaconstantopoulos
W. E. Pickett
OriginalPaper 28 February 2011 Pages: 103 - 107
Accurate Tight-Binding Studies of Antiferromagnetic States in La₂CuO₄
W. E. Pickett
D. A. Papaconstantopoulos
OriginalPaper 28 February 2011 Pages: 109 - 113
Electronic Structure of bcc Cr-Ru Alloys in the Region of Coexisting Antiferromagnetism and Superconductivity
D. D. Johnson
W. E. Pickett
OriginalPaper 28 February 2011 Pages: 115 - 119
Predicting Properties of Solids at Finite Temperatures
J. D. Joannopoulos
K. M. Rabe
M. Needels
OriginalPaper 28 February 2011 Pages: 123 - 133
Energetics of Bcc-Fcc Lattice Deformation in Iron
Genrich L. Krasko
G. B. Olson
OriginalPaper 28 February 2011 Pages: 135 - 140
Electronic Structure vs Phase in Al₃V
J. H. Xu
OriginalPaper 28 February 2011 Pages: 141 - 145
Coherency Strain Modeling of Elastic Moduli in CU/NB Multilayers
A. F. Jankowski
OriginalPaper 28 February 2011 Pages: 147 - 152
Studies of Large Lithium Clusters and their Vacancies with Highly Optimized Localized Orbitals
Mark R. Pederson
Joseph G. Harrison
Barry M. Klein
OriginalPaper 28 February 2011 Pages: 153 - 158
Meg Density Functional Calculation of Zeolite Energies
Harry H. Hummel
Roy G. Gordon
OriginalPaper 28 February 2011 Pages: 159 - 164
Electron-Phonon Coupling Strength of Specific Phonons from First Principles Lapw Calculations
H. Krakauer
R. E. Cohen
W. E. Pickett
OriginalPaper 28 February 2011 Pages: 165 - 170
First-Principles Phonon Calculations for LA₂CUO₄
R. E. Cohen
W. E. Pickett
Henry Krakauer
OriginalPaper 28 February 2011 Pages: 171 - 176
First-Principles Theory of Alloy Phase Diagrams
Alex Zunger
L. G. Ferreira
S. H. Wei
OriginalPaper 28 February 2011 Pages: 177 - 187
Numerical Simulations of the Lattice Stability of β-Phase Hume-Rothery “ALLOYS”
M. De Graef
B. Verlinden
L. Delaey
OriginalPaper 28 February 2011 Pages: 189 - 194
Solid Solutions of AB₂C₄ Defect Semiconductors
T. M. de Pascale
M. Marinelli
L. Nosenzo
OriginalPaper 28 February 2011 Pages: 195 - 200
A Tight Binding Monte Carlo Simulation Approach to the Cohesive Energy of Amorphous Metallic Alloys
Frederic Lançon
Luc Billard
Alain Pasturel
OriginalPaper 28 February 2011 Pages: 201 - 206
Application of a New Three-Body Potential to Vitreous Silica and Sodium Silicate Glasses
B. P. Feuston
R. N. Newell
S. H. Garofalini
OriginalPaper 28 February 2011 Pages: 207 - 212
Vibrational Localization and Vibrational Spectra in Amorphous Silicon
R. Biswas
A. M. Bouchard
C. M. Soukoulis
OriginalPaper 28 February 2011 Pages: 213 - 217
Theory and Calculation of the Thermal Conductivity of Amorphous Si
Joseph L. Feldman
Philip B. Allen
OriginalPaper 28 February 2011 Pages: 219 - 224
Structure of Unhydrogenated Amorphous Silicon Carbide
P. C. Kelires
I. Tersoff
OriginalPaper 28 February 2011 Pages: 225 - 228
Properties of Liquid As: A First Principles Calculation
X. -P. Li
P. B. Allen
M. Parrinello
OriginalPaper 28 February 2011 Pages: 229 - 234
First-Principles Geometry Optimization of Polysilane
John W. Mintmire
OriginalPaper 28 February 2011 Pages: 235 - 239
Enhanced and Retarded Diffusion of Shallow Impurities in Silicon
C. S. Nichols
C. G. Van De Walle
S. T. Pantelides
OriginalPaper 28 February 2011 Pages: 243 - 248
Native Defects in Diamond, Sic, and Si: Energetics and Self-Diffusion
A. Antonelli
C. Wang
R. F. Davis
OriginalPaper 28 February 2011 Pages: 249 - 254
Defect Studies in Silicon Dioxide by Local Density Approximation Total Energy Methods
Douglas C. Allan
Michael P. Teter
Sokrates T. Pantelides
OriginalPaper 28 February 2011 Pages: 255 - 260
Oxygen Precipitation in Silicon: Monte Carlo and Deterministic Studies
James P. Lavine
Russell J. Taras
Gilbert A. Hawkins
OriginalPaper 28 February 2011 Pages: 261 - 266
Monte Carlo Simulation of Precipitate Nucleation and Growth: Time Dependent Results
James P. Lavine
Gilbert A. Hawkins
OriginalPaper 28 February 2011 Pages: 267 - 272
Atomistic Simulation of Ionic and Electronic Defects in YBa 2 Cu₃O₇
Roger C. Baetzold
M. Saiful Islam
OriginalPaper 28 February 2011 Pages: 273 - 278
Calculating Barriers to Oxygen Penetration on Metal Oxides with the Effective-Medium Theory
Maria Ronay
Peter Nordlander
OriginalPaper 28 February 2011 Pages: 279 - 284
Derivation of Many-Body Potentials for Examining Defect Behavior in Bcc Niobium
James M. Eridon
Satish Rao
OriginalPaper 28 February 2011 Pages: 285 - 290
Computer Simulation of Point Defects in Hexagonal Close Packed Metals
Eduardo J. Savino
Ana M. Monti
OriginalPaper 28 February 2011 Pages: 291 - 296
Point and Extended Defect Properties in H.C.P. Metals Revealed by Atomic-Scale Calculations
D. J. Bacon
OriginalPaper 28 February 2011 Pages: 297 - 302
Dislocation Core Properties in Bulk and Layered Materials
M. S. Duesbery
B. Grossmann
B. Joo
OriginalPaper 28 February 2011 Pages: 303 - 315
Atomic Structure of a 60° Dislocation in Bulk Silicon and Germanium, and at Ge/Si Interface.
A. S. Nandedkar
J. Narayan
OriginalPaper 28 February 2011 Pages: 317 - 322
Molecular Dynamics Study of Crack Propagation in Ni-Al
S. Charpenay
P. C. Clapp
A. F. Voter
OriginalPaper 28 February 2011 Pages: 323 - 329
Ab-Initio Molecular Dynamics Approach to the Study of Grain Boundaries in Semiconductors
E. Tarnow
P. D. Bristowe
M. C. Payne
OriginalPaper 28 February 2011 Pages: 333 - 341
Stacking-Fault Energies in Silicon, Diamond, and Silicon Carbide
P. J. H. Denteneer
OriginalPaper 28 February 2011 Pages: 343 - 348

Volume 141, Issue 1

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