Electron Correlations and Materials Properties PDF
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Electron Correlations and Materials Properties Electron Correlations and Materials Properties Edited by A. Gonis Lawrence Livermore National Laboratory Livermore, California N. Kioussis California State University-Northridge Northridge, California and M. Ciftan U.S. Army Research Office Research Triangle Park, North Carolina Springer Science+Business Media, LLC L1brary of Congress Catalog1ng-1n-Publ1cat1on Data Electron correlations and materials properties 1 edited by A. Gonis, N. Kioussis, and M. Ciftan. p. cm. "Proceedings of the First International Workshop an Electron Correlations and Materials Properties, held June 28-July 3, 1998, in Crete, Greece"--T.p. versa. Includes bibliographical references and index. ISBN 978-1-4613-7136-6 ISBN 978-1-4615-4715-0 (eBook) DOI 10.1007/978-1-4615-4715-0 1. Electron configurat ion Congresses. 2. Solid state physics Congresses. I. Gon1s, Antonios, 1945- II. Kioussis, Nichol1s. III. Ciftan, Mikael. IV. International Workshop an Electron Correlations and Mater1als Properties <1st 1998 Crete, Greecel OC176.8.E4E34 1999 530.4' 11--dc21 99-39537 CIP Proceedings of the First International Workshop on Electron Correlations and Materials Properties, held June 28-July 3, 1998, in Crete, Greece ISBN 978-1-4613-7136-6 © 1999 Springer Science+Business Media New York Originally published by Kluwer Academic/Pienum Publishers, New York in 1999 Softcover reprint of the hardcover 1 st edition 1999 A C.I.P. record for this book is available from the Library of Congress. ro 9 8 7 6 s 4 3 2 AU rights reserved No part of this book may be reproduced, stored in a retrieval system, or transmitted in any form or by any means, electronic, mechanical, photocopying, rnicrofilming, recording, or otherwise, without written permission from the Publisher Preface Over the last thirty years or so, the attempts to identify the electronic origins of materials properties have proceeded along two distinct and apparently divergent methodologies. On the one-hand, so-called single-particle methods are based on the study of a single electron moving in an effective field formed by the other electrons and the nuclei in the system. Band theory, as this approach is referred to, has had impressive successes in determining the equilibrium properties, such as structural stability, volume, and charge densities, of specific materials, notably metals. Today, even coherent phase diagrams (based on a single underlying lattice) for binary metallic alloys can be studied with considerable accuracy. In spite of its serious and well-understood limitations regarding the handling of correlations, band theory has been embraced by the materials scientist. Its single-particle nature endows the method with an economy of concepts which leads to a clear identification of mechanisms driving physical behavior at the electronic level. This perceived clarity often tends to override legitimate concerns regarding the validity of the method or its ability to correctly identify the mechanisms in the first place. The alternative methodology pursued in the study of quantum systems consists of what can be referred to as conventional many-body theory. This methodology is based on attempts to study explicitly the effects of interparticle correlations using a number of different formal approaches, including but not limited to, perturbation methods, Green-function equation of motion methods, configuration interactions, quantum Monte Carlo, and others. Undeniably, this approach has been able to shed much light in our understanding of correlation effects and has been successful in predicting spectra and other physical properties in atoms and molecules, as well as the width of the gap in the single-particle spectrum in some semiconductors. However, the system-specific signature of band theory, so useful to the materials scientist, tends to be largely wiped out in this methodology. Yet, as technology marches toward the development of smaller, more sophisticated devices, and as interest in the properties of the elements of the rare earth group and the actinide series intensifies, there is increased urgency to understand the effects that electron electron correlations have on determining the observable properties of materials. For example, let us consider some long-standing and some more recently obtained experimental indications of the significance of these effects: I. Photoemission, and optical and magneto-optical spectra from solids have long indicated the presence of correlation effects and the inability of band theory to account for them. 2. Elemental solids such as Ce (rare earths) and Pu (actinides) exhibit phase transformations associated with large volume changes. These transformations are taken as a clear indication of correlation effects, yet their understanding from a first-principles point of view has still not been achieved. 3. The presence of large, normal persistent currents in Cu wires can be attributed directly to the localization properties of two interacting particles (states) in the system. These states cannot be understood within a single-particle picture, nor can they be distinguished in a calculation in which very many electrons and their interactions are taken into account. v 4. The presence of so-called gate currents in insulating interfaces in semiconductor devices, such as that between Si and Si02, becomes increasingly important as the size of the device decreases below a certain limit For sufficiently large sizes and operating voltages of about lO.OV, these currents, which give rise to voltages of about 0.3V, can be safely ignored. As the operating voltages decrease to about 1.5V with decreasing size of the device, these currents can become the determining factors in device operation and reliability. In spite of the importance of correlation effects on materials behavior and the great efforts expanded in their theoretical and computational treatment, there is very little cross communication among disciplines addressing different aspects of the problem. Band theorists tend to regard many-body theory with suspicion, as being rigorous but without much practical application. Many-body theorists on the other hand, turn away from band theory as not well founded in spite of its wide practical applicability. Traditional theoretical/computational studies of materials properties, based mostly on electronic structure methods, provide at best a very approximate treatment of correlation effects. It is therefore necessary to identify new and novel methods that would augment the realm of validity of electronic structure calculations so as to include the effects of correlations. The aim of the International Workshop on Electron Correlations and Materials Properties is to provide a forum for the exposition of the experimental evidence of the effects of correlation on the physical, chemical, and mechanical properties of materials, as well as the theoretical/computational methodology that has been developed for their study. One important novelty of the workshop is the focus on understanding in detail the quantum nature of the electronic states in solids pertaining to correlation effects and their impact on observable behavior as provided by both band-theoretical and many-body approaches. The workshop brings together experimentalists and theorists involved in determining and assessing materials behavior in order to promote the interdisciplinary exchange of ideas and methods that have been developed in the study of correlation effects on materials properties. The workshop acquaints experimentalists and theorists alike with the wide ranging importance of correlations in materials behavior, assesses the state of the field, provides a platform for integrating the conceptual effort expended in the study of correlations, and identifies new and promising directions for research. Thus the workshop goes considerably beyond the aims of a scientific conference on correlations. In fact, it provides a forum for establishing research directions into materials and their properties, in which the effects of correlations are addressed as directly as possible. In order to effect the desired cross-fertilization of various disciplines, as well as illustrate the underlying unifying features of many different approaches used in the study of correlation effects, the workshop includes experimental studies, phenomenological treatments, and ab initio methods of the effect of correlation effects in materials properties. The relatively equal weight given to experiment, phenomenological and ab initio theory is intended to promote the study of the effect of correlations within a combined experimental theoretical approach. The workshop emphasizes the connection between theoretical/computational developments and their effect on the accuracy of calculated materials properties. In addition, it is hoped that it will provide motivation and encouragement for further work on correlation-related materials properties and developing innovative methods for their study. This volume contains the proceedings of the first workshop and is intended to serve as a reference on the state of the art in the study of electron-electron correlations in materials. As the co-organizers of the workshop and the editors of the volume we wish to thank the participants for the generally high level of presentations, of insightful discussions and comments, and for submitting camera-ready manuscripts for publication. We are also grateful to our sponsors, the California State University Northridge, the US Army Research Office, the Glenn T. Seaborg Institute at Los Alamos National Laboratory, the vi Glenn T. Seaborg Institute and the Materials Research Institute at Lawrence Livermore National Laboratory, without whose generosity the workshop would not have taken place. Last but not least, we thank the editorial staff at Plenum for guiding us in the publication for the proceedings and the patience during the time that the book was being assembled. We hope that the material found in this volume will prove useful to both seasoned scientists and those who wish to enter a career in the study of materials properties. March 1999 A. Gonis N. Kioussis M. Ciftan vii Acknowledgments We are grateful for the sponsorship of the following organizations and institutions. California State University Northridge US Army Research Office Glenn T. Seaborg Institute, Los Alamos National Laboratory Glenn T. Seaborg Institute, Lawrence Livermore National Laboratory Materials Research Institute, Lawrence Livermore National Laboratory ix CONTENTS ELECTRON CORRELATIONS AND MATERIALS PROPERTIES International Workshop on Electron Correlations and Materials Properties Opening remarks. ............................................................................................................ l W. Kohn* Part 1: Experimental Indications of Correlation Effects in Materials Experimental studies of electron correlation effects in solids ............................... .S G. Sawatzky* Photoemission in strongly correlated crystalline £-electron systems: A need for a new approach. ........................................................................................................ 33 A. I. Arko*, J. J. Joyce, J. Sarrao, Z. Fisk, J. L. Smith, J.D. Thompson, M. Hundley, A. Menovsky, A. Tahvildar-Zadeh, and M. A. Jarrell Heavy electron phenomena ....................................................................................... .59 H. R. Ott* Lattice effects in the light actinides ............................................................................ 75 A. Lawson* B. Cart, J. A. Roberts, B. I. Bennett, T. 0. Brun, R. B. Von Dreele, and J. W. Richardson, Jr. Anomalous magnetic and related electronic properties of uranium intermetallic compounds ............................................................................................. 97 V. Sechovsky*, L. Havela, K. Prokes, and A. V. Andreev The role of selected f ions in the suppression of high-Tc superconductivity. ........................................................................................ ! IS L. Soderholm* and U. Staub An investigation of the magnetic fluctuations above and below Tc in the heavy Fermion superconductor UPd2Ah .............................................................. l37 N. Bernhoeft* xi Non-Fermi liquid properties and exotic superconductivity in CeCu Sh 2 and (UTh)Bet3 ........•........•......................•........•...•.•..........•.........•.•.•.....•...•.....•.•.•.•.••...•. 153 M. Lang*, P. Gegenwart, R. Helfrich, M. Koppen, F. Kromer, C. Langhammer, C. Geibel, F. Steglich, J. S. Kim, and G. R. Stewart Onset of magnetism and non-Fermi-liquid behavior in UTX compounds .................................................................................................................... l69 L. Havela and V. Sechovsky Non-Fermi liquid behavior in U3.xNhSn4.y single crystals ................................ l79 L. Shlyk, J. C. Waerenborgh, P. Estrela, L. E. De Long, A. de Visser, and M. Almeida Part 2: Phenomenological Studies of Correlation Effects Introductory overview and heavy-Fermion phenomenology .......................... l89 P. Fulde* Magnetic and thermodynamic properties of the 3-d Anderson lattice Hamiltonian ................................................................................................................. 207 C. Huseroft, R. T. Scalettar*, A. K. McMahan, and E. L. Pollock Narrow-band effects in rare-earths and actinides: Interaction between the Kondo effect and magnetism .................................................................................... 225 B. Coqblin*, B. H. Bernhard, J. R. Iglesias, C. Lacroix, and K. Le Hur Consequences of having two kinds of f-electrons for strongly correlated electron systems as treated by a synthesis of many-body theory and electronic structure ...................................................................................................... 251 B. R. Cooper* and Y.-L. Lin Effect of disorder in the periodic Anderson mode1... ........................................... 267 F. Chen and N. Kioussis Dynamical electron correlations in metals: TB-LMTO and multiband Hubbard Hamiltonian ............................................................................................... 273 V. Drchal, V. Janis, and J. Kudrnovsky Part 3: Ab Initio Studies of Correlation Effects Exchange and correlation in atoms, molecules, and solids: The density functional picture ........................................................................................................ 287 J. P. Perdew* On time-independent density-functional theories for excited states ............... 299 M. Levy* xii Quasiparticle and optical excitations in solids and clusters ................................ 309 M. Rohlfing and S. Louie* Ab initio studies of electronic excitations in real solids ..................................... 329 A G. Equiluz* and W. Ku Pair densities, particle number fluctuations, and a generalized density functional theory ......................................................................................................... 361 P. Ziesche* The two-particle picture and electronic structure calculations .......................... 381 A Gonis*, T. C. Schulthess, and P. E. A Turchi Orbital functionals in static and time-dependent density functional theory .............................................................................................................. 393 E. K. U. Gross*, T. Kreibich, M. Lein, and M. Petersilka Understanding electronic wave functions ............................................................ .429 D. M. Ceperley* Density functional theory for the study of single-molecule electronic systems ....................................................................................................... .439 I. M. Seminario and J. Tour Density, functional theory for a single excited state ............................................. .451 A Nagy Construction of an accurate self-interaction-corrected correlation energy functional based on an electron gas with a gap ..................................................... 463 I. B. Krieger, J. Chen, G. J. Iafrate, and A Savin Towards new approximations for the exchange-correlation functional using many-body perturbation theory. ................................................................... .479 S. Kurth Electronic structure and magnetism of itinerant Sf ferromagnets URhSi and URhGe ........................................................................................................ 487 M. Divis, P. Mohn, K. Schwartz, P. Blaha, and P. Novak Pressure-induced phase transitions in alkali halides: HF and DFT study ...... .499 T. Susnik and A Zupan A Quantum Monte Carlo study of the exchange-correlation hole in silicon atom and system-averaged correlation holes of second row atoms ................. 509 A C. Cancio, C. Y. Pong, and J. S. Nelson Strongly correlated electrons: Dynamical vertex renormalization. .................. 519 v. Janis xiii
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