DTIC ADA349595: Tight-Binding Approach to Computational Materials Science, Symposium Held December 1-3, 1997, Boston, Massachusetts, USA. Volume 491

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Volume 491
Tight-Binding
Approach to
Computational
Materials Science
EDITORS
Patrice E.A. Turchi
Antonios Qonis
Luciano Colombo
Tight-Binding Approach
to Computational
Materials Science
MATERIALS RESEARCH SOCETY
SYMPOSIUM PROCEEDINGS VOLUME 491
Tight-Binding Approach
to Computational
Materials Science
Symposium held December 1-3,1997, Boston, Massachusetts, U.S.A.
EDITORS:
Patrice E.A. Turchi
Lawrence Livermore National Laboratory
Livermore, California, U.S.A.
Antonios Gonis
Lawrence Livermore National Laboratory
Livermore, California, U.S.A.
Luciano Colombo
University of Milan
Milan, Italy
Approved, for public release;
Distribution Unlimited
Materials Research Society
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Library of Congress Cataloging in Publication Data
Tight-binding approach to computational materials science : symposium held
December 1-3, 1997, Boston, Massachusetts, U.S.A. / editors,
Patrice E.A. Turchi, Antonios Gonis, Luciano Colombo
p.cm—(Materials Research Society symposium proceedings :
ISSN 0272-9172 ; v. 491)
Includes bibliographical references and index.
ISBM 1-55899-396-7
1. Electronic structure—Congresses. 2. Materials—Congresses.
I. Turchi, Patrice E.A. II. Gonis, Antonios III. Colombo, Luciano
IV. Series: Materials Research Society symposium proceedings ; v. 491.
QC176.8.E4T54 1998 98-15399
620.1'1297—dc21 CIP
Manufactured in the United States of America
CONTENTS
Preface xi
Acknowledgments xiii
Materials Research Society Symposium Proceedings xiv
PARTI: FIRST-PRINCIPLES TIGHT BINDING
"Third Generation TB-LMTO 3
Ole K. Andersen, C. Arcangeli, R. W. Tank, T. Dasgupta, G. Krier,
O. Jepsen, and I. Dasgupta
"Efficient Electronic-Energy Functionals for Tight Binding 35
Roger Haydock
*A LCAO-OO Approach to the Calculation of Electronic
Properties of Materials 45
P. Pou, R. Perez, J. Ortega, and F. Flores
"Efficient Ab Initio Tight Binding 57
Andrew Horsfield and Steven David Kenny
"Effective Interatomic Interactions Via the TB-LMTO Method 65
V. Drchal, J. Kudrnovsky, A. Pasture], I. Turek, P. Weinberger,
A. Qonis, and P.E.A. Turchi
•Electronic Structure and Atomic Configuration of Extended
Defects in Metals by First-Principles and Semiempirical
TB-LMTO Methods 79
M. Sob, I. Turek, and V. Vitek
*An Ab Initio Two-Center Tight-Binding Approach to Simulations
of Complex Materials Properties 91
Th. Frauenheim, D. Porezag, M. Elstner, O. Jungnickel, J. Eisner,
M. Haugk, A. Sieck, and Q. Seifert
•Tight-Binding Calculations of Electronic Structure and
Resistivity of Liquid and Amorphous Metals 105
S.U. Bose
•Magnetism and Spin Tunneling in Nanostructures 117
Alexander Bratkovsky
A Self-Consistent-Charge Density-Functional Tight-Binding
Scheme 131
N. Elstner, D. Porezag, O. Jungnickel, Th. Frauenheim, S. Suhai, and G. Seifert
*lnvited Paper
Tight-Binding Linear Muffin-Tin Orbital Implementation of
the Difference Equation Green's Function Approach for 2D-
Periodic Systems 137
Mark van Schilfgaarde and Walter R.L. Lambrecht
Interactions of Point and Extended Defects in Structural
Intermetallics: Real-Space LMTO-Recursion Calculations 143
O.Yu. Kontsevoi, O.rl. Mryasov, Yu.ri. Oornostyrev, and A.J. Freeman
Cohesive Energies of Be and Mg Chalcogenides 149
M. Porcu, G. Satta, F. Casula, and G. Mula
•Quantum Monte Carlo Simulations of Disordered Magnetic
and Superconducting Materials 155
R.T. Scalettar, F.J.ti. Denteneer, C. tiuscroft, A. McMahan, R. Follock,
M. Randeria, N. Trivedi, M. Ulmke, and Q.T. Zimanyi
*Monte Carlo Studies for Strong Correlations in Hubbard-Type
Models 167
E.S. tieeb
On-Site Correlation in Narrow-Band Materials 179
F. Nanghi, V. Bellini, M. Rontani, and C. Arcangcli
Three-Body Correlation in the Diluted Generalized Hubbard
Model 185
O. Havarro and M. Avignon
Reliable Estimates of Quasi-Particle Energies and Excitonic
Effects in Clusters Through Discrete-Variational Method
Total Energy Calculations 191
Qiancarlo Cappellini, Francesco Casula, and Friedhclm Bechstedt
PART II: SEMI-EMPIRICAL TIGHT BINDING
*Ab Initio Calculation of Tight-Binding Parameters 199
A.K. McMahan and J.E. Klepeis
"Environment-Dependent Tight-Binding Potential Model 211
C.Z. Wang, B.C. Pan, M.S. Tang, tl. Haas, M. Sigalas, O.D. Lee, and K.M. ho
*Tight-Binding Hamiltonians for Carbon and Silicon 221
D.A. Papaconstantopoulos, M.J. Mehl, S.C. Erwin, and M.R. Fcdcrson
•Electronic Structure and Transport in Nonperiodic Systems:
New O(N) Methods 231
D. Mayou, P.E.A. Turchi, S. Roche, and J.P. Julien
•Let There Be Light in Tight Binding 241
P. Vogl, M. Graf, and A. Görling
*lnvited Paper
VI
'Ordering Effects in Disordered Metallic Alloys 253
A. Pasturel
*Self-Consistent Tight-Binding Approximation Including
Polarizable Ions 265
M.W. Finnis, AT. Paxton, M. Methfessel, and M. van Schilfgaarde
*How Far to Use Tight-Binding Potentials for Bimetallic
Surface Modeling? 275
Q. Treglia and B. Legrand
•Tight-Binding Calculations of Complex Defects in
Semiconductors: Comparison With Ab Inifio Results 287
M. Kohyama, N. Arai, and S. Takeda
•Empirical Tight-Binding Applied to Silicon Nanoclusters 299
Q. Allan, C. Delerue, and M. Lannoo
•Structure, Bonding, and Stability of Transition-Metal Suicides:
A Real-Space Perspective by Tight-Binding Potentials 309
Leo Miglio, Franceses Tavazza, Antonio Oarbelli, and Massimo Celino
Development of Simple spd Tight-Binding Models for Transition
Metals 321
O. Le Bacq, F. Willaime, and A. Pasturel
Environment-Dependent Tight-Binding Model for Molybdenum 327
H. Haas, C.Z. Wang, M. Fannie, C. Elsässer, and KM. Ho
Semiempirical Tight-Binding Parameters for Total Energy
Calculation in Zinc 333
A. Bere, A. tlairie, Q. riouet, and E. Paumier
The Environment-Dependent Interatomic Potential Applied
to Silicon Disordered Structures and Phase Transitions 339
Martin Z. Bazant, Efthimlos Kaxiras, and J.F. Justo
Transferable Tight-Binding Approach of Si-H Interactions 347
Eunja Kim, Seung Mi Lee, and Young tiee Lee
Negative Cauchy Pressure Within the Tight-Binding
Approximation 353
D. riguyen-Manh, D.O. Petti for, S. Znam, and V. Vitek
Characterization of Interatomic Potentials by a Calculation
of Defect Energy 359
Y. Kogure and M. Doyama
A Tight-Binding Model for Optical Properties of Porous Silicon 365
M. Cruz, M.R. Beltran, C. Wang, and J. Tagüena-Martinez
'Invited Paper
VII
Tight-Binding Electron-Ion Dynamics: A Method for
Treating Nonadiabatic Processes and Interactions
With Electromagnetic Radiation 371
J.S. Graves and R.E. Allen
Optical Properties of Materials Using the Empirical Tight-
Binding Method 377
i.C. Lew Yan Voon
Superlattice Calculation in an Empirical spds* Tight-Binding
Model 383
R. Scholz, J-M. Jancu, and F. Bassani
Self-Consistent Tight-Binding Methods Applied to Semi-
conductor Nanostructures 389
Aldo Di Carlo
Tight-Binding Formalism for Ionic Füllendes and Its Application
to Alkali-Cfio Polymers 395
Susumu Salto, Steven O. Louie, and Marvin L. Cohen
Electronic Structure, Pressure Dependence, and Optical
Properties of FeS 401
2
D. riguyen-Manh, D.O. Petti for, U.M. Sithole, P.E. rigoepc,
C. Arcangeli, R. Tank, and O. Jepsen
Effects of Grain Boundaries in Superconducting Materials 407
J.J. tlogan-OTieill, A.M. Martin, and James F. Annett
PART III: TIGHT-BINDING SIMULATIONS
*A Comparison of Linear Scaling Tight-Binding Methods 417
A.P. riorsfield, D.R. Bowler, CM. Qoringc, D.O. Petlifor, and M. Aohi
•Large-Scale Quantum Simulations Using Tight-Binding
Hamiltonians and Linear Scaling Methods 425
Qiulia Oalli, Jeongnim Kim, Andrew Canning, and Rainer Haerlc
"Tight-Binding Simulations of Disordered Systems 439
V. Rosato and M. Celino
"Covalent Liquids: Tight-Binding Simulation Versus
Experimental Results 453
J-P. Qaspard, C. Bichara, and J. Y. Raty
"Structural and Electronic Properties of a-GaAs: A
Tight-Binding—Molecular-Dynamics—Art Simulation 463
Laurent J. Lewis and flormand Mousseau
A Novel Scheme for Accurate MD Simulations of Large Systems 473
Alessandro De Vita and Roberto Car
"Invited Paper
VIII
Large-Scale Atomistic Simulations Using the Tight-Binding
Approach 481
M. Celino, F. Cleri, L. Colombo, M. Rosati, V, Rosato, and J. Tilson
Prediction of Structure Candidates for Simple Ionic Compounds
Using Global Optimization 489
J.C. Schon andM. Jansen
Coupled Dynamics of Electrons and Nuclei in a Molecule
Interacting With Ultrashort, Ultraintense Laser Pulses 495
S. Khosravi and R.E. Allen
Elasticity, Thermal Properties, and Molecular Dynamics Using
Nonempirical Tight Binding 501
Ronald E. Cohen, Lars Stixrude, and Evgeny Wasserman
The Effects of the Electron-Phonon Interaction on the
Vibrational Anomalies and Polymorphism in Titanium 507
J.L. Oavartin and D.J. Bacon
Structural Disorder and Localized Gap States in Silicon
Grain Boundaries From a Tight-Binding Model 513
F. Cleri, P. Keblinski, L. Colombo, S.R. Phillpot, and D. Wolf
Electronic Structure of Amorphous Silicon 523
Q. Allan, C. Delerue, and M. Lannoo
Carbon Schwarzites: Properties and Growth Simulation
From Fullerene Fragments 529
G. Benedek, L. Colombo, S. Spadoni, S. Qaito, and P. Milan!
Author E-mail Index 535
Author Index 537
Subject Index 539
PREFACE
This volume contains the proceedings of the symposium Tight-Binding
Approach to Computational Materials Science", held in Boston,
Massachusetts, December 1-3, as part of the 1997 MRS Fall Meeting.
Symposium R provided three days of leading-edge research on formal
developments in electronic structure studies of materials properties based on
the tight-binding approach. The organization of the symposium was
motivated both by the usefulness of the tight-binding approximation in the
study of the electronic structure of solids, and its ever increasing popularity
among materials scientists for simulating properties of complex systems.
The tight-binding model is the simplest scheme within a quantum
mechanical framework for describing the energetics of materials which are
characterized by fairly localized electrons, such as transition metals and their
alloys, or by covalent bonding, such as semiconductors and insulators.
Modern tight-binding theory provides a conceptual framework for a physical
understanding of the structure of materials and relates the full-scale
microscopic, quantum-mechanical computation of materials properties with
intuitive chemical and physical arguments. This link between ab initio
methods and phenomenological concepts allows one to address a wide range
of complex materials issues, and at the same time retain the underlying
physics responsible for typical materials behavior. Significant efforts were
reported at the symposium that improve the computational techniques
relying on the tight-binding model in an attempt to bridge efficiently the
length and time scales in predicting materials properties in a physically
transparent way.
The symposium brought together researchers working on various aspects
of tight-binding theory and on its applications to materials science. On the
formal front, important inroads were reported in our understanding of
first-principles tight-binding methods, the use of tight-binding theory to study
the effects of correlations in solids, the development of O(M) methods for
electronic structure calculations and molecular dynamics, and
parametrization schemes for use with semi-empirical tight-binding models.
It was pointed out that electronic structure theory is on the verge of being
able to address macroscopic phenomena such as the mechanical properties
of metals, using energies obtained from the quantum mechanics of
electronic motion. In order to achieve this goal, the calculation of electronic
energies for systems with large numbers of inequivalent atoms must be
made more efficient than they are at present. Some of the steps for
achieving this efficiency based on the use of localized basis sets and the
development of new electron energy functionals were reviewed. Recent
developments of quantum Monte Carlo in combination with tight-binding
models were discussed. Over the last decade, these types of calculations
have made the transition from addressing abstract issues concerning the
effects of electron-electron correlations on magnetic and metal-insulator
transitions, to concrete contact with experiments. Several speakers