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There is considerable interest, both fundamental and technological,
in the way atoms and molecules interact with solid surfaces. Thus
the description of heterogeneous catalysis and other surface
reactions requires a detailed understand ing of molecule-surface
interactions. The primary aim of this volume is to provide fairly
broad coverage of atoms and molecules in interaction with a variety
of solid surfaces at a level suitable for graduate students and
research workers in condensed matter physics, chemical physics, and
materials science. The book is intended for experimental workers
with interests in basic theory and concepts and had its origins in
a Spring College held at the International Centre for Theoretical
Physics, Miramare, Trieste. Valuable background reading can be
found in the graduate-Ievel introduction to the physics of solid
surfaces by ZangwilI(1) and in the earlier works by Garcia Moliner
and F1ores(2) and Somorjai.(3) For specifically molecule-surface
interac tions, additional background can be found in Rhodin and
Ertl(4) and March.(S) V. Bortolani N. H. March M. P. Tosi
References 1. A. Zangwill, Physics at Surfaces, Cambridge
University Press, Cambridge (1988). 2. F. Garcia-Moliner and F.
Flores, Introduction to the Theory of Solid Surfaces, Cambridge
University Press, Cambridge (1979). 3. G. A. Somorjai, Chemistry in
Two Dimensions: Surfaces, Cornell University Press, Ithaca, New
York (1981). 4. T. N. Rhodin and G. Erd, The Nature of the Surface
Chemical Bond, North-Holland, Amsterdam (1979). 5. N. H. March,
Chemical Bonds outside Metal Surfaces, Plenum Press, New York
(1986)."
This book is concerned primarily with the fundamental theory
underlying the physical and chemical properties of crystalIine
semiconductors. After basic introductory material on chemical
bonding, electronic band structure, phonons, and electronic
transport, some emphasis is placed on surface and interfacial
properties, as weil as effects of doping with a variety of
impurities. Against this background, the use of such materials in
device physics is examined and aspects of materials preparation are
discussed briefty. The level of presentation is suitable for
postgraduate students and research workers in solid-state physics
and chemistry, materials science, and electrical and electronic
engineering. Finally, it may be of interest to note that this book
originated in a College organized at the International Centre for
Theoretical Physics, Trieste, in Spring 1984. P. N. Butcher N. H.
March M. P. Tosi vii Contents 1. Bonds and Bands in Semiconductors
1 E. Mooser 1. 1. Introduction . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . 1. 2. The
Semiconducting Bond . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 1.
3. Bond Approach Versus Band Model. . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . 6 1. 4. Construction of
the Localized X by Linear Combination of n Atomic Orbitals . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
13 1. 5. The General Octet Rule . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . 23 1. 6. The Aufbau-Principle of the Crystal
Structure of Semiconductors . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . 26 1. 7. A Building Principle
for Polyanionic Structures . . . . . . . . . . . . . . . . . . . .
. . 29 I. H. Structural Sorting . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . 39 1. 9. Chemical Bonds and
Semiconductivity in Transition-Element Compounds . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. 46 1. 10. Conclusion . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . 53 References . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . 54 2. Electronic Band Structure
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . 55 G. Grosso 2. 1. Two
Different Strategies for Band-Structure Calculations . . . . . . .
55 2. 2. The Tight-Binding Method . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . .
The theory of the inhomogeneous electron gas had its origin in the
Thomas Fermi statistical theory, which is discussed in the first
chapter of this book. This already leads to significant physical
results for the binding energies of atomic ions, though because it
leaves out shell structure the results of such a theory cannot
reflect the richness of the Periodic Table. Therefore, for a long
time, the earlier method proposed by Hartree, in which each
electron is assigned its own personal wave function and energy,
dominated atomic theory. The extension of the Hartree theory by
Fock, to include exchange, had its parallel in the density
description when Dirac showed how to incorporate exchange in the
Thomas-Fermi theory. Considerably later, in 1951, Slater, in an
important paper, showed how a result similar to but not identical
with that of Dirac followed as a simplification of the Hartree-Fock
method. It was Gombas and other workers who recognized that one
could also incorporate electron correlation consistently into the
Thomas-Fermi-Dirac theory by using uniform electron gas relations
locally, and progress had been made along all these avenues by the
1950s."
This book had its origins in lectures presented at EPFL, Lausanne,
during two separate visits (the most recent being to IRRMA). The
author is most grateful to Professors A. Baldereschi, R. Car, and
A. Quattropani for making these visits possible, and for the
splendidly stimulating environment provided. Professors S. Baroni
and R. Resta also influenced considerably the presentation of
material by constructive help and comments. Most importantly,
Chapters 4 and 5 were originally prepared for a review article by
Professor G. Senatore, then at Pavia and now in Trieste, and myself
for Reviews of Modem Physics (1994). In the 'course of this
collaboration, he has taught me a great deal, especially about
quantum Monte Carlo procedures, and Chapter 5 is based directly on
this review article. Also in Chapter 4, my original draft on
Gutzwiller's method has been transformed by his deeper
understanding; again this is reflected directly in Chapter 4;
especially in the earlier sections. In addition to the above
background, it is relevant here to point out that, as a backcloth
for the present, largely "state of the art," account, there are two
highly relevant earlier books: The Many-body Problem in Quantum
Mechanics with W.
Presenting the latest advances in artificial structures, this
volume discusses in-depth the structure and electron transport
mechanisms of quantum wells, superlattices, quantum wires, and
quantum dots. It will serve as an invaluable reference and review
for researchers and graduate students in solid-state physics,
materials science, and electrical and electronic engineering.
This volume is concerned with the theoretical description of
patterns and instabilities and their relevance to physics,
chemistry, and biology. More specifically, the theme of the work is
the theory of nonlinear physical systems with emphasis on the
mechanisms leading to the appearance of regular patterns of ordered
behavior and chaotic patterns of stochastic behavior. The aim is to
present basic concepts and current problems from a variety of
points of view. In spite of the emphasis on concepts, some effort
has been made to bring together experimental observations and
theoretical mechanisms to provide a basic understanding of the
aspects of the behavior of nonlinear systems which have a measure
of generality. Chaos theory has become a real challenge to
physicists with very different interests and also in many other
disciplines, of which astronomy, chemistry, medicine, meteorology,
economics, and social theory are already embraced at the time of
writing. The study of chaos-related phenomena has a truly
interdisciplinary charac ter and makes use of important concepts
and methods from other disciplines. As one important example, for
the description of chaotic structures the branch of mathematics
called fractal geometry (associated particularly with the name of
Mandelbrot) has proved invaluable. For the discussion of the
richness of ordered structures which appear, one relies on the
theory of pattern recognition. It is relevant to mention that, to
date, computer studies have greatly aided the analysis of
theoretical models describing chaos."
In this introductory chemical physics textbook, the authors discuss
the interactions, bonding, electron density, and experimental
techniques of free molecules, and apply spectroscopic methods to
determine molecular parameters, dynamics, and chemical reactions.
This book has its origins in the 1982 Spring College held at the
Interna tional Centre for Theoretical Physics, Miramare, Trieste.
The primary aim is to give a broad coverage of liquids and
amorphous solids, at a level suitable for graduate students and
research workers in condensed-matter physics, physical chemistry,
and materials science. The book is intended for experimental
workers with interests in the basic theory. While the topics
covered are many, it was planned to place special emphasis on both
static structure and dynamics, including electronic transport. This
emphasis is evident from the rather complete coverage of the
determination of static structure from both diffraction experiments
and, for amorphous solids especially, from model building. The
theory of the structure of liquids and liquid mixtures is then
dealt with from the standpoint of, first, basic statistical
mechanics and, subsequently, pair potentials constructed from the
electron theory of simple metals and their alloys. The discussion
of static structure is completed in two chapters with rather
different emphases on liquid surfaces and interfaces. The first
deals with the basic statistical mechanics of neutral and charged
interfaces, while the second is concerned with solvation and
double-layer effects. Dynamic structure is introduced by a
comprehensive discussion of single-particle motion in liquids. This
is followed by the structure and dynamics of charged fluids, where
again much basic statistical mechanics is developed."
This book deals with three related areas having both fundamental
and technological interest. In the first part, the objective is to
provide a bird's eye view on structure in polymeric solids. This is
then complemented by a chapter, directly technological in its
emphasis, dealing with the influence of processing on polymeric
materials. In spite of the technological interest, this leads to
some of the current fundamental theory. Part II, concerned with
liquid crystals, starts with a discussion of the physics of the
various types of material, and concludes with a treatment of
optical applications. Again, aspects of the theory are stressed
though this part is basically phenomenological in character. In
Part III, an account is given first of the use of chemical-bonding
arguments in understanding the electronic structure of
low-dimensional solids, followed by a comprehensive treatment of
the influence of dimen sionality on phase transitions. A brief
summary of dielectric screening in low-dimensional solids follows.
Space-charge layers are then treated, including semiconductor
inversion layers. Effects of limited dimensionality on
superconductivity are also emphasized. Part IV concludes the volume
with two specialized topics: electronic structure of biopolymers,
and topological defects and disordered systems. The Editors wish to
acknowledge that this book had its origins in the material
presented at a course organized by the International Centre for
Theoretical Physics, Trieste."
The problem of molecules interacting with metal surfaces has for a
very long time been recognized to be of considerable technological
as well as fundamental importance. Thus in the former category, a
substantial number of important synthetic reactions for industrial
purposes make use of metal surfaces as catalysts. Or again,
problems of corrosion of metals are of great practical importance,
such as in nuclear-reactor technology see, for instance, my earlier
articles, in: Physics Bulletin, Volume 25, p. 582, Institute of
Physics, UK (1974); and in: Physics and Contemporqry Needs
(Riazuddin, ed. ), Vol. 1, p. 53, Plenum Press, New York (1977)].
It is therefore of significance to strive to gain a more
fundamental understand ing of the atomic, and ultimately the
electronic, processes that occur when a molecule is brought into
the proximity of a metal surface. The present volume focuses mainly
on the theory and concepts involved; however, it is intended for
readers in chemistry, physics, and materials science who are not
specialists in theory but nevertheless wish to learn more about
this truly interdisciplinary area of theoretical science. The aim
of the book is to present the way in which valence theory can be
synthesized with the understanding of metals that has been gained
over the last half century or so. While advanced theory has at
times been necessary, is largely presented in an extensive set of
Appendixes."
This book had its origins in lectures presented at EPFL, Lausanne,
during two separate visits (the most recent being to IRRMA). The
author is most grateful to Professors A. Baldereschi, R. Car, and
A. Quattropani for making these visits possible, and for the
splendidly stimulating environment provided. Professors S. Baroni
and R. Resta also influenced considerably the presentation of
material by constructive help and comments. Most importantly,
Chapters 4 and 5 were originally prepared for a review article by
Professor G. Senatore, then at Pavia and now in Trieste, and myself
for Reviews of Modem Physics (1994). In the 'course of this
collaboration, he has taught me a great deal, especially about
quantum Monte Carlo procedures, and Chapter 5 is based directly on
this review article. Also in Chapter 4, my original draft on
Gutzwiller's method has been transformed by his deeper
understanding; again this is reflected directly in Chapter 4;
especially in the earlier sections. In addition to the above
background, it is relevant here to point out that, as a backcloth
for the present, largely "state of the art," account, there are two
highly relevant earlier books: The Many-body Problem in Quantum
Mechanics with W.
In this introductory chemical physics textbook, the authors discuss
the interactions, bonding, electron density, and experimental
techniques of free molecules, and apply spectroscopic methods to
determine molecular parameters, dynamics, and chemical reactions.
Presenting the latest advances in artificial structures, this
volume discusses in-depth the structure and electron transport
mechanisms of quantum wells, superlattices, quantum wires, and
quantum dots. It will serve as an invaluable reference and review
for researchers and graduate students in solid-state physics,
materials science, and electrical and electronic engineering.
This volume is concerned with the theoretical description of
patterns and instabilities and their relevance to physics,
chemistry, and biology. More specifically, the theme of the work is
the theory of nonlinear physical systems with emphasis on the
mechanisms leading to the appearance of regular patterns of ordered
behavior and chaotic patterns of stochastic behavior. The aim is to
present basic concepts and current problems from a variety of
points of view. In spite of the emphasis on concepts, some effort
has been made to bring together experimental observations and
theoretical mechanisms to provide a basic understanding of the
aspects of the behavior of nonlinear systems which have a measure
of generality. Chaos theory has become a real challenge to
physicists with very different interests and also in many other
disciplines, of which astronomy, chemistry, medicine, meteorology,
economics, and social theory are already embraced at the time of
writing. The study of chaos-related phenomena has a truly
interdisciplinary charac ter and makes use of important concepts
and methods from other disciplines. As one important example, for
the description of chaotic structures the branch of mathematics
called fractal geometry (associated particularly with the name of
Mandelbrot) has proved invaluable. For the discussion of the
richness of ordered structures which appear, one relies on the
theory of pattern recognition. It is relevant to mention that, to
date, computer studies have greatly aided the analysis of
theoretical models describing chaos."
This book is concerned primarily with the fundamental theory
underlying the physical and chemical properties of crystalIine
semiconductors. After basic introductory material on chemical
bonding, electronic band structure, phonons, and electronic
transport, some emphasis is placed on surface and interfacial
properties, as weil as effects of doping with a variety of
impurities. Against this background, the use of such materials in
device physics is examined and aspects of materials preparation are
discussed briefty. The level of presentation is suitable for
postgraduate students and research workers in solid-state physics
and chemistry, materials science, and electrical and electronic
engineering. Finally, it may be of interest to note that this book
originated in a College organized at the International Centre for
Theoretical Physics, Trieste, in Spring 1984. P. N. Butcher N. H.
March M. P. Tosi vii Contents 1. Bonds and Bands in Semiconductors
1 E. Mooser 1. 1. Introduction . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . 1. 2. The
Semiconducting Bond . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 1.
3. Bond Approach Versus Band Model. . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . 6 1. 4. Construction of
the Localized X by Linear Combination of n Atomic Orbitals . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
13 1. 5. The General Octet Rule . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . 23 1. 6. The Aufbau-Principle of the Crystal
Structure of Semiconductors . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . 26 1. 7. A Building Principle
for Polyanionic Structures . . . . . . . . . . . . . . . . . . . .
. . 29 I. H. Structural Sorting . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . 39 1. 9. Chemical Bonds and
Semiconductivity in Transition-Element Compounds . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. 46 1. 10. Conclusion . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . 53 References . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . 54 2. Electronic Band Structure
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . 55 G. Grosso 2. 1. Two
Different Strategies for Band-Structure Calculations . . . . . . .
55 2. 2. The Tight-Binding Method . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . .
This book has its origins in the 1982 Spring College held at the
Interna tional Centre for Theoretical Physics, Miramare, Trieste.
The primary aim is to give a broad coverage of liquids and
amorphous solids, at a level suitable for graduate students and
research workers in condensed-matter physics, physical chemistry,
and materials science. The book is intended for experimental
workers with interests in the basic theory. While the topics
covered are many, it was planned to place special emphasis on both
static structure and dynamics, including electronic transport. This
emphasis is evident from the rather complete coverage of the
determination of static structure from both diffraction experiments
and, for amorphous solids especially, from model building. The
theory of the structure of liquids and liquid mixtures is then
dealt with from the standpoint of, first, basic statistical
mechanics and, subsequently, pair potentials constructed from the
electron theory of simple metals and their alloys. The discussion
of static structure is completed in two chapters with rather
different emphases on liquid surfaces and interfaces. The first
deals with the basic statistical mechanics of neutral and charged
interfaces, while the second is concerned with solvation and
double-layer effects. Dynamic structure is introduced by a
comprehensive discussion of single-particle motion in liquids. This
is followed by the structure and dynamics of charged fluids, where
again much basic statistical mechanics is developed."
The theory of the inhomogeneous electron gas had its origin in the
Thomas Fermi statistical theory, which is discussed in the first
chapter of this book. This already leads to significant physical
results for the binding energies of atomic ions, though because it
leaves out shell structure the results of such a theory cannot
reflect the richness of the Periodic Table. Therefore, for a long
time, the earlier method proposed by Hartree, in which each
electron is assigned its own personal wave function and energy,
dominated atomic theory. The extension of the Hartree theory by
Fock, to include exchange, had its parallel in the density
description when Dirac showed how to incorporate exchange in the
Thomas-Fermi theory. Considerably later, in 1951, Slater, in an
important paper, showed how a result similar to but not identical
with that of Dirac followed as a simplification of the Hartree-Fock
method. It was Gombas and other workers who recognized that one
could also incorporate electron correlation consistently into the
Thomas-Fermi-Dirac theory by using uniform electron gas relations
locally, and progress had been made along all these avenues by the
1950s."
This important book provides an introduction to the liquid state. A
qualitative description of liquid properties is first given,
followed by detailed chapters on thermodynamics, liquid structure
in relation to interaction forces and transport properties such as
diffusion and viscosity. Treatment of complex fluids such as
anisotropic liquid crystals and polymers, and of technically
important topics such as non-Newtonian and turbulent flows, is
included. Surface properties and characteristics of the
liquid-vapour critical point are also discussed. While the book
focuses on classical liquids, the final chapter deals with quantal
fluids.
The book reviews several theoretical, mostly exactly solvable,
models for selected systems in condensed states of matter,
including the solid, liquid, and disordered states, and for systems
of few or many bodies, both with boson, fermion, or anyon
statistics. Some attention is devoted to models for quantum
liquids, including superconductors and superfluids. Open problems
in relativistic fields and quantum gravity are also briefly
reviewed.The book ranges almost comprehensively, but concisely,
across several fields of theoretical physics of matter at various
degrees of correlation and at different energy scales, with
relevance to molecular, solid-state, and liquid-state physics, as
well as to phase transitions, particularly for quantum liquids.
Mostly exactly solvable models are presented, with attention also
to their numerical approximation and, of course, to their relevance
for experiments.
This important book provides an introduction to the liquid state. A
qualitative description of liquid properties is first given,
followed by detailed chapters on thermodynamics, liquid structure
in relation to interaction forces and transport properties such as
diffusion and viscosity. Treatment of complex fluids such as
anisotropic liquid crystals and polymers, and of technically
important topics such as non-Newtonian and turbulent flows, is
included. Surface properties and characteristics of the
liquid-vapour critical point are also discussed. While the book
focuses on classical liquids, the final chapter deals with quantal
fluids.
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