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.
In all, this is a great textbook and a handy reference book. I highly recommend it.
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.
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.
Book Description
Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based (Hartree-Fock), density-based (DFT) and hybrid hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid-state physics and real-space quantum chemistry methods in the framework of cyclic model of an infinite crystal. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. The discussion of the results of some supercell calculations of point defects in non-metallic solids and of the crystalline surfaces electronic structure illustrates the efficiency of LCAO method for solids.
Book Description
This innovative text offers basic understanding of the electronic structure of covalent and ionic solids, simple metals, transition metals and their compounds. It also explains how to calculate dielectric, conducting, and bonding properties for each. Includes a useful Solid State Table of the Elements.
Customer Reviews:
Use it as a paper weight........2006-11-27
As a scientist who went thru the rigors of getting a PhD in an American public university, I have noticed many subtle but inefficient practices. One of the worst goes as follows. A certain promising doctoral student starts on his (or her) research. His advisor hands him a classic text to read. Said text is nigh incomprehensible, but our prodigal student endeavors and comes to gradually understand the text and apply it to his studies. He graduates, begins his career and eventually gets that tenured position. Years later when he supervises his first graduate student, he imparts said text upon a new sufferer and the process begins anew. This book by W. A. Harrison is such a text. It is extremely hard to read, the words are small, there are few images or graphs or plots, and the examples are not geared for the computer age. But, because this book came out when solid state simulations began to spread in use and multiple free codes came about, it was read and used by many scientists and apprentices. Nowadays, there are dozens of much better books that are much easier to read and understand. Yet I still encounter this text being used. Why? Because many academics fought thru it, are proud of the feat, and somehow intend their trainees to do the same.
I read this book after reading thru over a dozen other books in the same subject, and found this to be the hardest and least understandable. This book is often considered the Bible of electronic structure simulations. This is a correct statement in the worst sense possible because the number of people who understand the Bible is much less than those who swear by it; i.e. very similar to this book. Overall, I do not recommend buying it or reading it. Its only redeeming quality is the exhaustive number of equations.
Without parallel in Materials Science literature.......2002-01-23
This book has no parallel in the literature of theoretical materials science. The information contained in the book allows first principle calculations of properties of important technological materials like perovskite oxides, semiconductors, etc. I would suggest the reader to consult the papers by R. Haydock and others in Solid State Physics, vol.35 of 1980 to
complemment the methods presented in the book.
Essential book for condensed matter physicists.......2000-06-07
If you are studying the solid state physics, it is a necessary book for you. It covers various properties of almost all kinds of solid state materials and shows pretty new experimental data from reliable sources. This book also starts with a clear introduction in each chapter so that even for a beginner, it is easy to read. This book will be a good reference book for you to find out the definition of terminologies in this field. Personally, I use this book as a referece frequently.
This book is definitely not a book you can read through quickly but a book where you find out information through your life.
If you are a scientist and interested in solid state physics like semiconductor or metal, this is also a good book to get a good guide and introduction.
Average customer rating:
- From molecules to solids and beyond
|
Methods of Electronic-Structure Calculations: From Molecules to Solids
Michael Springborg
Manufacturer: Wiley
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Electronic Structure: Basic Theory and Practical Methods
ASIN: 0471979767 |
Book Description
Methods of Electronic-Structure Calculations From Molecules to Solids Michael Springborg Department of Chemistry, University of Konstanz, Germany Electronic-structure calculations of the properties of specific materials have become increasingly important over the last 30 years. Although several books on the subject have been published, it is rare to find one that covers in detail both the traditional quantum chemistry and the solid-state physics methods of electronic-structure calculations. This title bridges that gap, focusing equally on both types of method, including density-functional and Hartree-Fock-based approaches. The book is aimed at final-year undergraduate and postgraduate students of both chemistry and of physics. It describes in detail the fundamentals behind the various methods that are used in calculating electronic properties of materials, and that to some extent are commercially available. It should also be of interest to professional scientists working in related theoretical or experimental fields.
Customer Reviews:
From molecules to solids and beyond.......2003-03-04
Theoretical chemists have long been concerned with the study of molecules, let them be organic, inorganic, organometallic or biological. Hence, they have developed and applied methods that are known as MO-LCAO (Molecular Orbital - Linear Combination of Atomic Orbitals) methods. The Hartree-Fock (HF) method represents the core of MO-LCAO methods; its (partial) parameterization yields the so called semiempirical methods (MNDO, AM1, PM3, etc.) while further addition of Slater determinants (to include correlation effects) yields the so called post-HF methods (CI, CC, MPn, etc.).
Theoretical physichists, on the other hand, have been busy to investigate solids (mainly metals and semiconductors) and their corresponding surfaces. They have employed methods that are based on density functional theory (DFT), pseudopotentials and plane waves (chemists now are applying DFT to molecules as well - see my recent review of the book of Koch and Holthausen "A Chemist's guide to Density Functional Theory").
It is now clear why it is so difficult finding a book which covers the whole spectra of quantum mechanical methodologies that are necessary to investigate the electronic structure of matter. Springborg's book represents a praiseworthy attempt to bridge the gap between the two (traditionally splitted) communities of theoretical chemists and physichists. He has done this by writing 32 chapters which have been grouped in four parts:
I. Preliminaries (operators, variational principle, perturbation theory, symmetry, etc.)
II. Basic methods (HF, semiempiricals, post-HF, DFT, Green functions, etc.)
III. Special properties (acidity & basicity, band structures, forces, vibrations, electronic excitations, etc.)
IV. Special systems (surfaces and interfaces, phase diagramns, clusters, polymers, interactions, solvation, etc.)
All in all the book has achieved its goal and by reading it you will gain a broader knowledge of the methodologies that are employed by both chemists and physichists (this means you will be able to discuss with either community without experiencing any bad feeling!).
Book Description
Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.
Book Description
This textbook provides an up-to-date account of modern thinking about the electronic structure and properties of crystalline and non-crystalline materials in a form that is readily accessible to undergraduates in materials science, physics, and chemistry. In recent years the dominant role of the local atomic environment in controlling electronic structure and properties of materials has been recognized. The 'real-space' approach to electronic structure that this recognition has spawned runs through this book, and provides a coherent framework in which to study perfect and defective crystals and non-crystalline materials. This is the approach that those who have been worried by the conventional preoccupation with perfect crystals and band theory have been waiting for. The reciprocal space approach, exemplified in band theory, is also developed and powerful links between the two approaches are shown. Modern, first principles calculations, based on density functional theory, are now predictive tools in materials science and they are introduced and illustrated with relevant examples. Throughout this book the mathematical complexity is kept to a minimum. This therefore, is a textbook which provides a unique introduction to current understanding and predictive modelling of electronic structure and properties in today's materials.
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Bonding and Structure of Molecules and Solids
D. G. Pettifor
Manufacturer: Oxford University Press, USA
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Electronic Structure and the Properties of Solids: The Physics of the Chemical Bond
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Group Theory and Quantum Mechanics
ASIN: 0198517866 |
Book Description
This is the first book to adopt an unconventional approach to the theory of bonding and structure of molecules and solids. It explains the observed trends in this field within the framework of simple models of electronic structure. Emphasis is placed throughout on recent theoretical developments that link structural stability to the local topology or connectivity of the lattice through the moments of the electronic density of states. This modern real-space approach allows an immediate understanding of the origin of the structural trends within the periodic table for the elements and the AB structure map for binary compounds. Final year undergraduates and graduates following a course in quantum mechanics will find this book to be highly valuable. A chapter on basic concepts is included for readers new to the subject.
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- Good Treatment of Band Structure
|
Elementary Electronic Structure
Walter A. Harrison
Manufacturer: World Scientific Publishing Company
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Electronic Structure: Basic Theory and Practical Methods
ASIN: 9810238959 |
Book Description
This is a revised edition of the 1999 text on the electronic structure and properties of solids, similar in spirit to the well-known 1980 text Electronic Structure and the Properties of Solids. The revisions include an added chapter on glasses, and rewritten sections on spin-orbit coupling, magnetic alloys, and actinides. The text covers covalent semiconductors, ionic insulators, simple metals, and transition-metal and f-shell-metal systems. It focuses on the most important aspects of each system, making what approximations are necessary in order to proceed analytically and obtain formulae for the properties. Such back-of-the-envelope formulae, which display the dependence of any property on the parameters of the system, are characteristic of Harrison's approach to electronic structure, as is his simple presentation and his provision of all the needed parameters.
In spite of the diversity of systems and materials, the approach is systematic and coherent, combining the tight-binding (or atomic) picture with the pseudopotential (or free-electron) picture. This provides parameters — the empty-core radii as well as the covalent energies — and conceptual bases for estimating the various properties of all these systems. Extensive tables of parameters and properties are included.
The book has been written as a text, with problems at the end of each chapter, and others can readily be generated by asking for estimates of different properties, or different materials, than those treated in the text. In fact, the ease of generating interesting problems reflects the extraordinary utility and simplicity of the methods introduced. Developments since the 1980 publication have made the theory simpler and much more accurate, besides allowing much wider application.
Customer Reviews:
Good Treatment of Band Structure.......2004-01-23
This is written by a longstanding expert in the field of solid state physics/condensed matter. The treatment is quite solid. He covers the differences between ionic and covalent bonded structures, using a depth of physics accessible to those at a junior undergraduate level or higher.
The differences between insulators and semiconductors are explained in terms of simple band structure, without drowning the reader in equations. The visual picture of band structure that the reader can derive from the text is straightforward and should greatly aid understanding.
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