Electronic Structure: Basic Theory and Practical Methods

Book Description

The study of the electronic structure of materials is at a momentous stage, with the emergence of new computational methods and theoretical approaches. This volume provides an introduction to the field and describes its conceptual framework, the capabilities of present methods, limitations, and challenges for the future. Many properties of materials can now be determined directly from the fundamental equations of quantum mechanics, bringing new insights into critical problems in physics, chemistry, and materials science.

Customer Reviews:

A Gr8 Book on DFT Concepts.......2007-07-05

I like this book and would recommend it to any beginner into density functional theory. It explains all the modern electronic structure techniques in a rather simple language. Its much more easier and quicker than going into hundreds of papers and not knowing where to start.

The biggest issue with this book is a rather poor organisational structure to the book. That's why I've given it a 4/5 rating. There are some concepts that have been easily thrown in at the end, into the appendices.. and having to turn pages too frequently can be annoying.

But the good work has been done & I'd ask Mr Martin to re-organise the content.

This book has the potential to be a classic.

Excellent book.......2006-03-21

As a graduate student attempting to learn density functional theory and its use in computer programmes, I have found this book to be an excellent addition to my library. Well structured and written.

Not impressive.......2005-06-30

Although the topics the book embrasses are current and essential for practising chemists, physisists and materials scientists the pedagogic care with which it explains some of the topics is poor.

The author makes the assumption that the reader is familiarized with the heavy mathematical formalism and notation which is commonplace in specialized physics articles but fails to remember that graduate students that don't have a physics background, and come from other schools of thought such as chemistry, biochemistry or materials science, might be target readers.

For instance the book's introduction to Hartree-Fock theory must be the most complicated I've ever seen with constant recourse to Dirac's delta function (without even revealing its presence, stating simply that it should be there). The link between DFT and statistical thermodynamics although interesting is not essential for the heart of the discussion. Some classic program applications like Siesta are presented but you get the feeling that it's just for show off.

All in all if you're a physicist with some years of experience in the field of planewave computation you might find the book interesting.

Otherwise if you're a beginner like me forget it! The book by Efthimios Kaxiras (Atomic and Electronic Structure of Solids) is more revealing and pedagogic and supplies every detail in the mathematical formalism. Some physicists with a more chemical sensitivity such as Harrison, chemists such as Roald Hoffmann, Jeremy Burdett or Michael Springborg or materials scientists like Adrian Sutton or David Pettifor are better suited for the novice.

Outstanding.......2004-07-07

This book was recommended to me to help me in my research, and has turned out to be one of the best recommendations I have ever received. This is a great book; by far the best I have come across on the topic of computing the properties of condensed phase materials by quantum mechanical simulations. Here are the reasons why.

1. The chapters are well laid out and one chapter flows neatly to the next.

2. The math is kept to a minimum; the author makes a point of communicating important principles and ideas in concise sentences without resorting to derivations. This is ideal for engineers like me; who by training do not know that much math as compared to physicists who specialize in the solid state.

3. Important ideas are clarified up front. Many texts will lead the reader through long and windy paths of proofs and logic before arriving at the conclusion; thereby losing their reader in the process. Not here; important points are stated clearly at the beginning and at the end of each section.

4. Compare, contrast, and context. There are many ideas, models, approximations, and theorems that have been developed in the past century related to electronic structure. Many of these are closely related to each other in their inspiration, derivation, practice, and/or applications. This book makes the connections between the different concepts. For a non-expert reading through the electronic structure literature, terms like APW, OPW, PAW, LAPW, LMTO, etc... can be quite confusing if not placed within an overriding context. This book provides that context.

5. Good use of appendices. Electronic structure is a lot like politics; most practicioners in either field did not receive formal educations in the subject, but instead got into it under the apprenticeship of other people. This is reflected by a lot of literature by those who succeeded in the field; most of it good in showing of the authors' achievements, but generally useless in preparing the next generation of practicioners. For electronic structure, this is manifested by the many books that require prior knowledge of quantum, thermo, crystallography, mat sci, etc.. In effect, these books were written by experts to be read by other experts. Not this book. Basic ideas are kept in the text; and specific proofs and derivations are kept in the appendices. The result is a text that is much easier to read than most others.

6. The book is concept driven; not application driven. Most texts in materials simulations are actually a compilation of chapters written independently by multiple authors. Each chapter might be given a general title; but the text will be bias towards the research of its authors. For example, a chapter on surface calculations might focus entirely on adsorption, or relaxation/reconstruction, or optical properties; but surely not touching all these subjects. This book does not do this; each chapter is driven by basic concepts, and one concept leads to the next.

Book Description

This graduate textbook designed for students in physics, chemistry and materials science provides a modern treatment of the theory of solids dealing with the physics of electron and phonon states in crystals and how they determine the structure and properties of solids. The first part of the book deals with electrons and atoms in a crystal, and the second part extends the discussion to defects in crystals and to structures without crystalline symmetry. There are numerous exercises throughout and appendices to provide the necessary background.

Download Description

This text is a modern treatment of the theory of solids. The core of the book deals with the physics of electron and phonon states in crystals and how they determine the structure and properties of the solid. The discussion uses density functional theory as a starting point and covers electronic and optical phenomena, magnetism and superconductivity. There is also an extensive treatment of defects in solids, including point defects, dislocations, surfaces and interfaces. A number of modern topics where the theory of solids applies are also explored, including quasicrystals, amorphous solids, polymers, metal and semiconductor clusters, carbon nanotubes and biological macromolecules. Numerous examples are presented in detail and each chapter is accompanied by problems and suggested further readings. An extensive set of appendices provides all the necessary background for deriving all the results discussed in the main body of the text.

Customer Reviews:

Splendid work.......2005-01-18

As analytical and synthesis techniques become more powerful, it is now possible to examine and fine-tune materials at the atomic scale. Likewise, continual advances in computer hardware and software have allowed more people the ability to model processes and materials at the atomic scale. Consequently, there is a growing need for good textbooks on the atomic and electronic structure of solids. Alas, most of the relevant textbooks suffer from one or more of the following drawbacks:

1. There is too much math and physics for most people. In other words, there are too many equations, proofs, and derivations. This usually manifests itself in sections on quantum mechanics and ab initio modeling.

2. The texts become less an educational tool and more a showcase of the latest and greatest achievements by the author(s). This negative can often be spotted by looking at the book's table of contents. If each chapter is written by a separate author, then you can be sure that the text often end up as extended reviews of that author(s)' publications.

3. Not enough coverage of background information. The study of solids at the atomic level is being approached by multiple fields that usually have NO interdisciplinary overlap in education institutions. Examples include geology, electrical engineering, biochemistry, tribology, materials science, etc... Therefore, a book to serve members from all these fields should have a lot of background information in topics such as thermodynamics, quantum mechanics, crystal structure and defects, group theory, etc...

4. Lack of pictorial representation. A picture is worth a thousand words; and even more so if you are trying to understand microscopic phenomena such as bonding, dislocation motion, etc... Too many textbooks have too few, well-explained pictures.

This book by Kaxiras does not suffer from any of these drawbacks. I consider it the best book so far on this topic.

First, it is written entirely by one author, yet I could not find a single reference to any of his publications within the book. There was absolutely no feeling that this book was trying to review someone's work, or some body of work. Instead, the book read like a well writtent textbook.

Second, the topics are written for a general audience, with enough background information that undergraduate science and engineering students can understand it. Specifically, the first chapter of the book starts with the Periodic Table of Elements and explains why different elements form different types of solids. This is extremely valuable information for anyone who has never had a course in materials science, which probably means most chemists, electrical engineers, biologists, etc...

3. Lots and lots of review literature is cited- WITH explanations of why it was suggested to the reader for further reading.

4. I counted 1 picture per every 2 pages. That is astounding. Even though the pictures were B&W, I understand all of them. Every one had axes labeled, a legend, a descriptive header, etc...

5. Thorough and basic explanation of band structures. Too many texts spend too much time explaining the different methods of obtaining band structures (LMTO, LAPW, pseudopotential + plane waves, APW, PAW, etc...). This book instead provided a whole chapter on understanding a band diagram, correlating a band diagram with the geometry of a material, and the physical origins of band structures. This is prerequisite knowledge before any further attempts to understand the electronic properties of materials.

6. Justification of each approximation, along with accompanying successes and failures. This book examined the mean-field, Born-Oppenheimer, frozen-phonon, pseudopotential, and other approximations commonly used in atomic-scale modeling, and provided thorough, well-organized justification of each one, along with a listing of their successes and failures.

In all, I recommend this book to anyone as a prerequisite reading before attempting to do research on the atomic or electronic structure of materials.

Carbon Nanotubes: Synthesis, Structure, Properties and Applications

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Carbon Nanotubes: Synthesis, Structure, Properties and Applications

Manufacturer: Springer
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Physical Properties of Carbon Nanotubes
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ASIN: 3540410864

Product Description

This book gives a comprehensive review of the present status of research in this fast moving field by researchers actively contributing to the advances. After a short introduction and a brief review of the relation between carbon nanotubes, graphite and other forms of carbon, the synthesis techniques and growth mechanisms for carbon nanotubes are described. This is followed by reviews on nanotube electronic structure, electrical, optical, and mechanical properties, nanotube imaging and spectroscopy, and nanotube applications.

Electrons and Phonons in Semiconductor Multilayers (Cambridge Studies in Semiconductor Physics and Microelectronic Engineering)

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Electrons and Phonons in Semiconductor Multilayers (Cambridge Studies in Semiconductor Physics and Microelectronic Engineering)
B. K. Ridley
Manufacturer: Cambridge University Press
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ASIN: 0521474922

Book Description

This book provides a detailed description of the quantum confinement of electrons and phonons in semiconductor wells, superlattices and quantum wires, and shows how this affects their mutual interactions. It discusses the transition from microscopic to continuum models, emphasizing the use of quasi-continuum theory to describe the confinement of optical phonons and electrons. The hybridization of optical phonons and their interactions with electrons are treated, as are other electron scattering mechanisms. The book concludes with an account of the electron distribution function in three-, two- and one-dimensional systems, in the presence of electrical or optical excitation. This text will be of great use to graduate students and researchers investigating low-dimensional semiconductor structures, as well as to those developing new devices based on these systems.

The Physics of Polymers: Concepts for Understanding Their Structures and Behavior

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A comprehensive polymer physics book!
A Decent, Instructive Book for Serious Students

The Physics of Polymers: Concepts for Understanding Their Structures and Behavior
Gert R. Strobl
Manufacturer: Springer
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Binding: Paperback

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ASIN: 3540632034

Book Description

Polymer Physics is one of the key lectures not only in polymer science but also in materials science. Strobl presents in his textbook the elements of polymer physics to the necessary extent in a very didactical way. His main focus lays on the concepts of polymer physics, not on theoretical aspects or mere physical methods. He has written the book in a personal style evaluating the concepts he is dealing with. Every student in polymer and materials science will be happy to have it on his shelf.

Customer Reviews:

A comprehensive polymer physics book!.......2003-01-02

This is a comprehensive polymer physics book, each chapter is well written with adequate depth of coverage. Most definitely the book one must pick to delve into dynamics, thermodynamics, scattering and crystallization, and get to the level of appreciating the complexity and beauty of current research and understanding in the field of polymer physics. Highly recommended!

A Decent, Instructive Book for Serious Students.......2001-05-26

I'm no expert on polymers, but I've been exposed to a little on the subject through my work and classes, so I picked this up on sale. The beginnings of the chapters seem informative for one who wants a soundbite rather than the full meaty treatment. On a handful of occasions I've found a few numbers and figures from the book useful.

However, this is not a book for a beginner who wants to gain a little familiarity of the subject without serious study (not like, say, Saleh and Teich's optics book, where one can pick a topic and learn a little about it). When he decides to delve into theory the derivations can only be understood by sitting down and going through them by hand. It's not that steps are skipped or any other such atrocious practice, but simply that this is a book for people working hard to understand and join the field, not outsiders who want to gain some familiarity with it.

Book Description

Optical Properties of Metal Clusters deals with the electronic structure of metal clusters determined optically. Clusters - as state intermediate between molecules and the extended solid - are important in many areas, e.g. in air pollution, interstellar matter, clay minerals, photography, heterogeneous catalysis, quantum dots, and virus crystals. This book extends the approaches of optical molecular and solid-state methods to clusters, revealing how their optical properties evolve as a function of size. Cluster matter, i.e. extended systems of many clusters - the most frequently occuring form - is also treated. The combination of reviews of experimental techniques, lists of results and detailed descriptions of selected experiments will appeal to experts, newcomers and graduate students in this expanding field.

The Structure and Properties of Water (Oxford Classic Texts in the Physical Sciences)

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Classic book on physics and chemistry of water

The Structure and Properties of Water (Oxford Classic Texts in the Physical Sciences)
D. Eisenberg , and W. Kauzmann
Manufacturer: Oxford University Press, USA
ProductGroup: Book
Binding: Paperback

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Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory

ASIN: 0198570260

Book Description

The authors have correlated many experimental observations and theoretical discussions from the scientific literature on water. Topics covered include the water molecule and forces between water molecules; the thermodynamic properties of steam; the structures of the ices; the thermodynamic,
electrical, spectroscopic, and transport properties of the ices and of liquid water; hydrogen bonding in ice and water; and models for liquid water. The main emphasis of the book is on relating the properties of ice and water to their structures. Some background material in physical chemistry has
been included in order to ensure that the material is accessible to readers in fields such as biology, biochemistry and geology as well as to chemists and physicists.

Customer Reviews:

Classic book on physics and chemistry of water.......2007-04-04

Though printed originally in 1969, this book is still a classic and a must have for researchers of water, its properties and hydrogen bonds.
In fact, I bought 2 of this book and one gifted to my former colleagues in Russian Academy of Sciences.

Structure and Dynamics: An Atomic View of Materials (Condensed Matter Physics)

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Structure and Dynamics: An Atomic View of Materials (Condensed Matter Physics)
Martin T. Dove
Manufacturer: Oxford University Press, USA
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Binding: Paperback

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ASIN: 0198506783

Book Description

This book is concerned with a wide range of general principles that govern the behaviour of atoms in solids, and these principles are applied to the full range of types of materials known to man. The dual focus is on the structures of materials at an atomic level and on how the atoms vibrate inside solids. This dual focus comes together to explore how the atomic principles determine the behaviour and properties of materials. Attention is also given to experimental methods. The general principles include the factors that determine the packing of atoms to form the huge variety of structures, the formal description of real and reciprocal space, the types of atomic bonding, the formalism of atomic vibrations, and the theories of phase transitions. The tools covered include diffraction and spectroscopy, both laboratory and large-scale facilities.

Tracks to Innovation: Nuclear Tracks in Science and Technology

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Tracks to Innovation: Nuclear Tracks in Science and Technology
Robert L. Fleischer
Manufacturer: Springer
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Binding: Hardcover

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ASIN: 0387983422

Book Description

A serendipitous discovery in nuclear physics has led to a useful tool in materials science. In the late 1950s, scientists at General Electric (among them the author) discovered that when mica is exposed to energetic charged particles (such as are emitted in radioactive decay or occur in cosmic rays), the particles leave latent tracks in the material. When such a material is chemically etched, the tracks are revealed as narrow, deep pits, whose size and shape is determined both by the particle that made the track and by the technique used in etching. It soon turned out that glass, plastics, or certain other materials can be similarly treated. This discovery paved the way not only for a new and useful method of measuring radioactivity, it has also found widespread applications in other fields, ranging from geology and materials science to archaeology and art history. Thus, for example, naturally produced tracks can be used to estimate the age of a mineral deposit or an archaeological material; and deliberately produced tracks can be used to make extremely fine filters. Fleischer presents the history of these developments and discusses the applications of the technique in a way that will be interesting to anyone with a minimal knowledge of physics.

Semiconductor Radiation Detectors: Device Physics (Accelerator Physics)

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Manufacturer: Springer
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Binding: Hardcover

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Starting from basic principles, the autor, whose own contributions to these developments have been significant, describes the rapidly growing field of modern semiconductor detectors used for energy and position measurement radiation. This development was stimulated by requirements in elementary particle physics where it has led to important scientific discoveries. It has now spread to many other fields of science and technology. The book is written in a didactic way and includes an introduction to semiconductor physics. The working principles of semiconductor radiation detectors are explained in an intuitive way, followed by formal quantitative analysis. Broad coverage is also given to electronic signal readout and to the subject of radiation damage. The book is the first to comprehensively cover the semiconductor radiation detectors currently in use. It is useful as a teaching guide and as a reference work for research and applications.

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