Electronic Structure Methods For Complex Materials

Author: Wai-Yim Ching
Publisher: OUP Oxford
ISBN: 0191635065
Size: 17.41 MB
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Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field, and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems. A brief historical account and introduction to the elements of the theory set the stage for discussions on semiconductors, insulators, crystalline metals and alloys, complex crystals, non-crystalline solids and liquids, microstructure containing systems and those containing impurities, defects, and surfaces, biomolecular systems, and the technique of ab initio core level spectroscopy calculation.

Orbital Interactions In Chemistry

Author: Thomas A. Albright
Publisher: John Wiley & Sons
ISBN: 1118558251
Size: 40.36 MB
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Explains the underlying structure that unites all disciplines in chemistry Now in its second edition, this book explores organic, organometallic, inorganic, solid state, and materials chemistry, demonstrating how common molecular orbital situations arise throughout the whole chemical spectrum. The authors explore the relationships that enable readers to grasp the theory that underlies and connects traditional fields of study within chemistry, thereby providing a conceptual framework with which to think about chemical structure and reactivity problems. Orbital Interactions in Chemistry begins by developing models and reviewing molecular orbital theory. Next, the book explores orbitals in the organic-main group as well as in solids. Lastly, the book examines orbital interaction patterns that occur in inorganic–organometallic fields as well as cluster chemistry, surface chemistry, and magnetism in solids. This Second Edition has been thoroughly revised and updated with new discoveries and computational tools since the publication of the first edition more than twenty-five years ago. Among the new content, readers will find: Two new chapters dedicated to surface science and magnetic properties Additional examples of quantum calculations, focusing on inorganic and organometallic chemistry Expanded treatment of group theory New results from photoelectron spectroscopy Each section ends with a set of problems, enabling readers to test their grasp of new concepts as they progress through the text. Solutions are available on the book's ftp site. Orbital Interactions in Chemistry is written for both researchers and students in organic, inorganic, solid state, materials, and computational chemistry. All readers will discover the underlying structure that unites all disciplines in chemistry.

Crystalline Semiconducting Materials And Devices

Author: Paul N. Butcher
Publisher: Springer Science & Business Media
ISBN: 1475799004
Size: 47.62 MB
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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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

Grain Boundary Engineering In Ceramics

Author: Taketo Sakuma
Publisher: Wiley-Blackwell
ISBN:
Size: 28.72 MB
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One of the key technologies needed to understand and develop the mechanical and electrical properties of ceramics is the field of grain boundary engineering. This book covers new developments in this important field and addresses topics from grain boundary phenomena to grain boundary quantum structures, including the development of new techniques such as multifunctional electronmicroscopes, various kinds of spectroscopic analysis, and first principles calculations.

Electronic Structure And Properties Of Transition Metal Compounds

Author: Isaac B. Bersuker
Publisher: John Wiley & Sons
ISBN: 0470920858
Size: 69.69 MB
Format: PDF
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With more than 40% new and revised materials, this second edition offers researchers and students in the field a comprehensive understanding of fundamental molecular properties amidst cutting-edge applications. Including ~70 Example-Boxes and summary notes, questions, exercises, problem sets, and illustrations in each chapter, this publication is also suitable for use as a textbook for advanced undergraduate and graduate students. Novel material is introduced in description of multi-orbital chemical bonding, spectroscopic and magnetic properties, methods of electronic structure calculation, and quantum-classical modeling for organometallic and metallobiochemical systems. This is an excellent reference for chemists, researchers and teachers, and advanced undergraduate and graduate students in inorganic, coordination, and organometallic chemistry.