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A Primer in Density Functional Theory
BOOKS & MEDIA UPDATE
The Local Chemical Analysis of Materials
A materials view of atoms
John Martin (ed.) Pergamon (2003), 236 pp. ISBN: 0-08-043936-5 $120 / 120
This new book offers guidance on techniques for the chemical analysis of materials. Analysis at the local level, down to the atomic scale, is covered. Comparisons are made between various techniques, such as electron beam, ion beam, X-ray, infrared, ultraviolet, and atom probes, in terms of detection limit and optimum spatial resolution. It also considers the precision and range of atomic numbers that can be identified.
Scanning Probe Microscopy: The Lab on a Tip Ernst Meyer, Hans J. Hug, and Roland Bennewitz Springer-Verlag (2003), 210 pp. ISBN: 3-540-43180-2 $79.95 / £46 / 59.95
All aspects of probe microscopy are explained in this textbook, from physical principles and instrument design to different imaging modes and recurring artifacts. It is intended for student study and as a reference in laboratories. An emphasis is placed on experimental design and procedure throughout. Novel applications and recent results are described, as well as future prospects for the technique.
A Primer in Density Functional Theory Carlos Fiolhais, et al. (eds.) Springer-Verlag (2003), 256 pp. ISBN: 3-540-03083-2 $59.95 / £46 / 59.95
This set of lectures presents an introduction to the basics of density functional theory, as well as some of its extensions. The theory is a wellestablished method for tackling the quantum mechanics of many-body systems and has important applications in the chemical and materials sciences.
Expert Graduate Undergraduate
Martin Dove’s book, which introduces the structure and dynamics of the solid state, fills a niche left by physics textbooks and addresses the materials science issues, says Jim Chelikowsky. Selecting materials science textbooks can be difficult. There are few books that cover all aspects of the field because of its breadth. As the subject moves away from a traditional emphasis on mechanical properties and thermodynamics to electronic, magnetic, and structural properties, it becomes even more difficult to find books that cover these disparate areas. Where atomistics are important, in considering structural properties for example, physics books are often a good starting point. But such texts allow little room for emphasizing materials issues. Martin Dove’s book, Structure and Dynamics: An atomic view of materials, does a good job in filling this niche. The book begins with a brief overview of solid-state properties, emphasizing the importance of structure and lattice dynamics. The next two chapters are devoted to the structure of materials, with an emphasis on ideal crystals. The first gives an overview of various crystal types. The second goes into symmetry operations and defines a crystal basis. Having described crystal structure, Dove introduces the concept of reciprocal space. Interestingly, he does not use the tack of covering Fourier transforms for systems with translational symmetry and relating such transforms to expansions in reciprocal space. Instead, Dove mentions Fourier transforms in an appendix and does not make this connection. Still, the chapter works well. Once the direct and reciprocal lattices have been introduced, Dove discusses classical models of bonding, such as the Born-Mayer method for ionic solids and van der Waals models for inert gases. The section on covalent and metallic bonding is used to motivate the need for quantum models. The author discusses quantum approaches only briefly. Bloch’s theorem, Hartree-Fock methods, the pseudopotential approximation, and density functional theory are treated in less than 15 pages. However, Dove does not intend this to be a strength of the book. As he notes, descriptions of the electronic structure problem can be found elsewhere.
The strength of this book resides in its last half. Dove does an excellent job in discussing structural probes, for example, especially in describing the details of experimental techniques. Another strength concerns defining physical quantities in terms of symmetry and expansions in first rank tensors and higher. Lattice dynamics are covered in some detail, starting with a one-dimensional harmonic oscillator. This is a standard approach, but it is well executed. Examples are given for special models, such as a neon solid and simple metals. This is a nice touch and gives the reader a much deeper understanding of the methods involved. Once lattice dynamics have been determined, it is possible to discuss simple models for the free energy and heat capacity of a solid. This procedure is illustrated for a number of insulators and minerals. A chapter is devoted to experimental techniques for measuring vibrational frequencies, which nicely complements the theoretical sections. A brief discussion of anharmonic lattice interactions is also presented in the context of thermal expansion and conductivity. The last chapter covers phase transitions, where the focus is on Martin T. Dove Structure and Dynamics – An Atomic View of Materials (2003) Oxford University Press, 356 pp., ISBN: 0-19-850678-3 $44.50 / £24.95
ferroelastic materials. Some attention is paid to defining order parameters and Landau theory is included. The level of this discussion, while remaining appropriate for advanced undergraduates, is probably the most difficult part of the text. More specialized topics are also included in a number of appendices, such as crystal defects, space groups, and lattice sums. I highly recommend this book to any materials scientist who wants to obtain a better understanding of the structural and dynamical properties of solids. Jim Chelikowsky is a professor in the Department of Chemical Engineering and Materials Science, University of Minnesota.
December 2003
59
The Local Chemical Analysis of Materials
A materials view of atoms
John Martin (ed.) Pergamon (2003), 236 pp. ISBN: 0-08-043936-5 $120 / 120
This new book offers guidance on techniques for the chemical analysis of materials. Analysis at the local level, down to the atomic scale, is covered. Comparisons are made between various techniques, such as electron beam, ion beam, X-ray, infrared, ultraviolet, and atom probes, in terms of detection limit and optimum spatial resolution. It also considers the precision and range of atomic numbers that can be identified.
Scanning Probe Microscopy: The Lab on a Tip Ernst Meyer, Hans J. Hug, and Roland Bennewitz Springer-Verlag (2003), 210 pp. ISBN: 3-540-43180-2 $79.95 / £46 / 59.95
All aspects of probe microscopy are explained in this textbook, from physical principles and instrument design to different imaging modes and recurring artifacts. It is intended for student study and as a reference in laboratories. An emphasis is placed on experimental design and procedure throughout. Novel applications and recent results are described, as well as future prospects for the technique.
A Primer in Density Functional Theory Carlos Fiolhais, et al. (eds.) Springer-Verlag (2003), 256 pp. ISBN: 3-540-03083-2 $59.95 / £46 / 59.95
This set of lectures presents an introduction to the basics of density functional theory, as well as some of its extensions. The theory is a wellestablished method for tackling the quantum mechanics of many-body systems and has important applications in the chemical and materials sciences.
Expert Graduate Undergraduate
Martin Dove’s book, which introduces the structure and dynamics of the solid state, fills a niche left by physics textbooks and addresses the materials science issues, says Jim Chelikowsky. Selecting materials science textbooks can be difficult. There are few books that cover all aspects of the field because of its breadth. As the subject moves away from a traditional emphasis on mechanical properties and thermodynamics to electronic, magnetic, and structural properties, it becomes even more difficult to find books that cover these disparate areas. Where atomistics are important, in considering structural properties for example, physics books are often a good starting point. But such texts allow little room for emphasizing materials issues. Martin Dove’s book, Structure and Dynamics: An atomic view of materials, does a good job in filling this niche. The book begins with a brief overview of solid-state properties, emphasizing the importance of structure and lattice dynamics. The next two chapters are devoted to the structure of materials, with an emphasis on ideal crystals. The first gives an overview of various crystal types. The second goes into symmetry operations and defines a crystal basis. Having described crystal structure, Dove introduces the concept of reciprocal space. Interestingly, he does not use the tack of covering Fourier transforms for systems with translational symmetry and relating such transforms to expansions in reciprocal space. Instead, Dove mentions Fourier transforms in an appendix and does not make this connection. Still, the chapter works well. Once the direct and reciprocal lattices have been introduced, Dove discusses classical models of bonding, such as the Born-Mayer method for ionic solids and van der Waals models for inert gases. The section on covalent and metallic bonding is used to motivate the need for quantum models. The author discusses quantum approaches only briefly. Bloch’s theorem, Hartree-Fock methods, the pseudopotential approximation, and density functional theory are treated in less than 15 pages. However, Dove does not intend this to be a strength of the book. As he notes, descriptions of the electronic structure problem can be found elsewhere.
The strength of this book resides in its last half. Dove does an excellent job in discussing structural probes, for example, especially in describing the details of experimental techniques. Another strength concerns defining physical quantities in terms of symmetry and expansions in first rank tensors and higher. Lattice dynamics are covered in some detail, starting with a one-dimensional harmonic oscillator. This is a standard approach, but it is well executed. Examples are given for special models, such as a neon solid and simple metals. This is a nice touch and gives the reader a much deeper understanding of the methods involved. Once lattice dynamics have been determined, it is possible to discuss simple models for the free energy and heat capacity of a solid. This procedure is illustrated for a number of insulators and minerals. A chapter is devoted to experimental techniques for measuring vibrational frequencies, which nicely complements the theoretical sections. A brief discussion of anharmonic lattice interactions is also presented in the context of thermal expansion and conductivity. The last chapter covers phase transitions, where the focus is on Martin T. Dove Structure and Dynamics – An Atomic View of Materials (2003) Oxford University Press, 356 pp., ISBN: 0-19-850678-3 $44.50 / £24.95
ferroelastic materials. Some attention is paid to defining order parameters and Landau theory is included. The level of this discussion, while remaining appropriate for advanced undergraduates, is probably the most difficult part of the text. More specialized topics are also included in a number of appendices, such as crystal defects, space groups, and lattice sums. I highly recommend this book to any materials scientist who wants to obtain a better understanding of the structural and dynamical properties of solids. Jim Chelikowsky is a professor in the Department of Chemical Engineering and Materials Science, University of Minnesota.
December 2003
59