Atomistic Aspects of Epitaxial Growth NATO Science Series A Series presenting the results ofscientific meetings supportedunder the NATO Science Programme. The Series is published by lOS Press, Amsterdam, and Kluwer Academic Publishers in conjunction with the NATO Scientific Affairs Division Sub-Series I. Life and Behavioural Sciences lOS Press II. Mathematics, Physics and Chemistry Kluwer Academic Publishers III. Computer and Systems SCience lOS Press IV. Earth and Environmental SCiences Kluwar Academic Publishers V. Science andTechnology Policy lOS Press The NATO Science Series continues the series of books published formerly as the NATO ASI Series. The NATO Science Programme offers support for collaboration in civil science between scientists of countries of the Euro-Atlantic Partnership Council.The types of scientific meeting generally supported are "Advanced Study Institutes" and "Advanced Research Workshops", although other types of meeting are supported from time to time. The NATO Science Series collects together the results of these meetings. The meetings are co-organized bij scientists from NATO countries and scientists from NATO's Partner countries - countries of the CIS and Central and Eastern Europe. Advanced Study Institutes are high-level tutorial courses offering in-depth study of latest advances in afield. Advanced Research Workshops are expert meetings aimed at critical assessment of a field, and identification of directions for future action. As a consequence of the restructuring of the NATO Science Programme in 1999, the NATO Science Series has been re-organised and there are currently Five Sub-series as noted above. Please consult the following web sites for information on previous volumes published in the Series, as well as details of earlier Sub-series. http://www.nato.jntlscience htt~r//www.wkap nl http:/twww.iospress.nl http://www.wtv-boolss.delnato-oco btm I -$- I Series II: Mathematics, Physics and Chemistry - Vol. 65 Atomistic Aspects of Epitaxial Growth edited by Miroslav Kotrla Institute of Physics, Academy of Sciences of the Czech Republic, Prague, Czech Republic Nicolas I. Papanicolaou Physics Department, Solid State Division, University of loannina, loannina, Greece Dimitri D. Vvedensky The Blackett Laboratory, Imperial College, London, U.K. and LucT. Wille Department of Physics, Florida Atlantic University, Boca Raton, U.S.A. Springer-5cience+Business Media, B.V. Proceedings of the NATO Advanced Research Workshop on Atomistic Aspects of Epitaxial Growth Dassia, Corfu, Greece 25-30 June, 2001 A C.I.P. Catalogue record for this book is available from the Ubrary of Congress. ISBN 978-1-4020-0675-3 ISBN 978-94-010-0391-9 (eBook) DOI 10.1007/978-94-010-0391-9 Printed on acid-free paper All Rights Reserved @ 2002 Springer Science+Business Media Dordrecht Originally published by Kluwer Academic Publishers in 2002 No part of this work may be reproduced, stored in a retrieval system, or transmitted in any form or by any means, electronic, mechanical, photocopying, microfilming, recording or otherwise, without written permission from the Publisher, with the exception of any material supplied specifically for the purpose of being entered and executed on a computer system, for exclusive use by the purchaser of the work. CONTENTS Preface Adatom, Vacancy, and Dimer Diffusion Experimental Study of Surface Diffusion in Metal Overlayers on Anisotropic Metal Surfaces A. T. Loburets, N. B. Senenko, Yu. S. Vedula, and A. G. Naumovets 1 Ab Initio Modeling of Free Energy Profiles in Thermally-Activated Processes I. Stich, M. Hytha, J. D. Gale, K. Terakura, and M. C. Payne 19 Surface Diffusion with a Realistic Damping Coefficient O. M. Braun 31 Vibrational and Structural Properties of the Nb(OOI) Surface with and without a Nb Adatom by Tight-Binding Molecular Dynamics Ch. E. Lekka, G. A. Evangelakis, N. I. Papanicolaou, and D. A. Papaconstantopoulos 43 Adatoms and Vacancies on AsB (001) Surfaces Ch. E. Lekka and G. A. Evangelakis 51 Long-Time-Scale Simulations of A1(I00) Crystal Growth G. Henkelman and H. J6nsson 63 Diffusion of Dimers on Silicon and Germanium (001) Surfaces H. J. W. Zandvliet, E. Zoethout, and B. Poelsema 75 Island Nucleation and Multilayer Growth Island Nucleation in Metal Thin-Film Growth K. A. Fichthom, M. L. Merrick, R. Pentcheva, and M. Scheffler 87 Capture-Numbers and Island Size-Distributions in Irreversible Homoepitaxial Growth: A Rate Equation Approach M. N. Popescu, F. Family, and J. G. Amar 99 Island Statistics ReOecting Growth Processes P. A. Mulheran 111 vi Growth of an Anisotropic Surface: The Case of AglAg(llO) C. Mottet, R. Ferrando, F. Hontinfinde, and A. Videcoq 121 Vibrational Properties of 2D Copper Islands on the Cu(lll) Surface by MD Simulations E. Vamvakopoulos and G. A. Evangelakis 129 Irreversible Nucleation in Multilayer Growth P. Politi and C. Castellano 135 Second Layer Nucleation and the Shape of Wedding Cakes J. Krug and P. Kuhn 145 Steering Epitaxial Growth B. Poelsema and S. Van Dijken 165 Coarsening Mechanisms in Surface Morphological Evolution T. Michely, M. Kalff, G. Comsa, M. Strobel, and K.-H. Heinig 185 Realistic Atomistic Modeling of Mound Formation during Multilayer Growth: Metal(IOO) Homoepitaxy K. J. Caspersen and J. W. Evans 197 Vicinal and Patterned Substrates Patterning Surfaces by Self-Organized Growth K. Kern 207 Growth and Ion Erosion: Two Methods for Patterning Surfaces F. Buatier de Mongeot, C. Boragno, and U. Valbusa 221 Oscillatory Driving of Crystal Surfaces: A Route to Controlled Pattern Formation O. Pierre-Louis and M. Haftel 243 Reconstruction-Determined Growth of Silver on Silicon(1l1)-(7x7) P. Sobotik, I. Ost'cidal, J. Mysliveeek, T. Jarolfmek, F. Lavicky, and P. Smilauer 255 Electromigration of Si Adatoms on Si Surfaces: A Key to Understan- ding Step Bunching Instabilities during Sublimation and MBE Growth S. Stoyanov, J. J. Metois, and V. Tonchev 267 vii Atomic Steps on a Single-Crystal Surface Studied with in situ UHV Reflection-Electron Microscopy A. V. Latyshev, S. S. Kosolobov, D. A. Nasimov, V. N. Savenko, and A. L. Aseev 281 Heteroepitaxy, Strain Relaxation, and Quantum Dots Mechanisms and Anomalies in the Formation of InAs-GaAs(OOl) Quantum Dot Structures B. A. Joyce and D. D. Vvedensky 301 Ab initio Study of Stability of Surfaces and Nanostructures J. Kollar, L. Vitos, and B. Johansson 327 Atomistic and Continuum Elastic Effects in Heteroepitaxial Systems A. C. Schindler, D. D. Vvedensky,'M. F. Gyure,G. D. Simms, R. E. Caflisch, and C. Connell 337 An Initio Thermodynamics and Statistical Mechanics of Diffusion, Growth, and Self-Assembly of Quantum Dots M. Scheffler and P. Kratzer 355 Atomistic Aspects of SiGe Nanostructure Formation by Molecular- Beam Epitaxy O. P. Pchelyakov, Yu. B. Bolkhovityanov, A. 1. Nikiforov, B. Z. Olshanetsky, L. V. Sokolov, S. A~ Teys, and B. VoigtHinder 371 Stress-Induced Surface Modulation C. MisbaJ:t, P. Berger, and K. Kassner 383 Entropy Effects in the Self-Organized Formation of Nanostructures V. A. Shchukin, N. N. Ledentsov, and D. Bimberg . 397 Dislocation-Free 3D Islands in Highly Mismatched Epitaxy: An Equilibrium Study with Anharmonic Interactions 1. Markov and 1. E. Prieto 411 Self-Assembly of Few-Atom Clusters in a Model of a Strained Submonolayer V. 1. Tokar and H. Dreysse 429. Ab initio Study of the Influence of Epitaxial Strain on Magnetoelastic Properties M. Komelj and M. Hihnle 439 viii Strain Characterization of Epitaxially-Grown Superlattices by Raman Spectroscopy M. Siakavellas, A. G. Kontos, and Y. S. Raptis 449 Effect of Annealing at High Hydrostatic Pressure of Silicon Implanted with Helium and Oxygen A. Misiuk, J. Katcki, J. Ratajczak, V. Raineri, J. Bak-Misiuk, L. Gawlik, L. Bryja, and J. Jon 457 Effect of High Temperature-Pressure on Strain Relaxation in Thin Layers of Semiconductors Epitaxially Grown on GaAs and Si Substrates J. Bak-Misiuk, A. Misiuk, J. Adamczewska, M. Calamiotou, A. Kozanecki, D. Kuristyn, K. Reginski, J. Kaniewski, and A. Georgakilas 467 Multi-Component Systems Atomic View of Surfactant Action in Epitaxial Growth: From STM to Computer Simulation J. Camarero, A. L. Vazquez de Parga, J. E. Prieto, J. J. de Miguel, R. Miranda, C. Slutzky, J. Ferron, and L. G6mez 477 Effects of Atomic Interactions in Two-Component Submonolayer Growth M. Kotrla and J. Krug 489 Ultrathin Ionic Films Epitaxially Grown on m-v Semiconductors Studied with Atomic Resolution M. Szymonski, J. 1. Kolodziej, B. Such, P. Czuba, P. Paitkowski, and F. Krok 499 Ultraviolet-Assisted Pulsed Laser Deposition of Thin Oxide Fllms V. Craciun and R. K. Singh 511 Atomistic Theory of the Growth Mode for a Thin Metallic Film on an Insulating Substrate E. A. Kotomin, Yu. Zhukovskii, S. Dorfman, and D. Fuks 525 Structure and Formation Mechanism of Nanogranular CoCu Fllms V. M. Fedosyuk 535 ix Photoemission Studies of Bimetallic Ultrathin Films: Au-Ni on Vttria- Stabilised Zr02(lOO) S. Kennou and S. zafeiratos 551 Ab-initio Calculations on the Structural and Electronic Properties of BaOIBaTi03 and SrOlSrTi03 Interfaces J. Junquera and P. Ordej6n 561 Atomic Ordering and its Influence on the Optical and Electrical Properties of InGaP Grown by MOVPE 1. Novak 573 Nanoscopic Study of Zirconia Films Grown by Atomic Layer Deposition V. Sammelselg, 1. Karlis, A. Kikas, J. Aarik, H. Mandar, and T. Uustare 683 Index 593 Preface Epitaxial growth is at the heart ofa wide range of industrial and technological appli- cations, including magnetic storage media, electronic or photoelectronic devices, and catalytic converters, to name just a few. Relevant substances grown in such a way include magnetic multilayers, semiconductor heterostructures, and metal- oxide systems. In these materials precisely controlled growth and composition are essential for the proper functioning of the devices. Recent breakthroughs, experi- mental as well as theoretical, allow atom-by-atom manipulation and understanding of these processes, opening up a totally new era of unprecedented nanostructuring. In view ofthese developments, it was felt particularly timely to hold a workshop that brought together experimentalists and theorists from various disciplines, to discuss common problems and solutions, to stimulate interdisciplinary cross-fertilization, and to review recent progress and remaining challenges. The Scientific Affairs Division of NATO kindly agreed to support such a meeting under its Advanced Research Workshop program. Entitled "Atomistic Aspects of Epitaxial Growth" the conference was held at the Corfu Chandris Hotel in Dassia, Corfu· (Greece), June 25-30,2001. One of the key objectives was to provide a gathering for several communities that do not in general interact much. Scientists studying metallic systems do not usually meet with those studying semiconductors, while the oxide-community is separated from both ofthem. Although there are clear differences between these various materials and the ways they are studied, there are also many common aspects that deserve further and deeper exploration. Moreover, there is great poteptial for transferofideas and techniques between the various fields. In addition, the workshop was roughly equally divided between experimental and theoretical talks. Speakers were strongly encouraged to address both aspects in their presentations.. Judging from participants' subsequent comments, it was felt that the meeting had largely succeeded in these ambitions. The workshop was particularly topical because of very recent breakthroughs both in theory and in experiment. On the theory side, progress in computer hardware and software (including parallel computation) has made it possible to study larger systems than before at the first-principles level. This means that true 'ab initio' calculations of diffusion and growth, without any adjustable parameters, are now feasible. On the other hand kinetic Monte Carlo simulations allow one to obtain results for both realistic diffusion barriers and time scales. At the same time, new methods aimed to bridge the gap between the time scale of molecular simulation and the much longer typical time intervals of growth processes are' being devel- oped. On the experimental side, much of the detailed microscopic understanding xi