Density Functional Theory
Density Functional Theory

Author: David S. Sholl

Publisher: John Wiley & Sons

Published: 2011-09-20

Total Pages: 252

ISBN-13: 1118211049

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Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.

Fundamentals of Semiconductors
Fundamentals of Semiconductors

Author: Peter YU

Publisher: Springer Science & Business Media

Published: 2007-05-08

Total Pages: 651

ISBN-13: 3540264752

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Excellent bridge between general solid-state physics textbook and research articles packed with providing detailed explanations of the electronic, vibrational, transport, and optical properties of semiconductors "The most striking feature of the book is its modern outlook ... provides a wonderful foundation. The most wonderful feature is its efficient style of exposition ... an excellent book." Physics Today "Presents the theoretical derivations carefully and in detail and gives thorough discussions of the experimental results it presents. This makes it an excellent textbook both for learners and for more experienced researchers wishing to check facts. I have enjoyed reading it and strongly recommend it as a text for anyone working with semiconductors ... I know of no better text ... I am sure most semiconductor physicists will find this book useful and I recommend it to them." Contemporary Physics Offers much new material: an extensive appendix about the important and by now well-established, deep center known as the DX center, additional problems and the solutions to over fifty of the problems at the end of the various chapters.

Two-Dimensional Transition-Metal Dichalcogenides
Two-Dimensional Transition-Metal Dichalcogenides

Author: Alexander V. Kolobov

Publisher: Springer

Published: 2016-07-26

Total Pages: 545

ISBN-13: 3319314505

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This book summarizes the current status of theoretical and experimental progress in 2 dimensional graphene-like monolayers and few-layers of transition metal dichalcogenides (TMDCs). Semiconducting monolayer TMDCs, due to the presence of a direct gap, significantly extend the potential of low-dimensional nanomaterials for applications in nanoelectronics and nano-optoelectronics as well as flexible nano-electronics with unprecedented possibilities to control the gap by external stimuli. Strong quantum confinement results in extremely high exciton binding energies which forms an interesting platform for both fundamental studies and device applications. Breaking of spatial inversion symmetry in monolayers results in strong spin-valley coupling potentially leading to their use in valleytronics. Starting with the basic chemistry of transition metals, the reader is introduced to the rich field of transition metal dichalcogenides. After a chapter on three dimensional crystals and a description of top-down and bottom-up fabrication methods of few-layer and single layer structures, the fascinating world of two-dimensional TMDCs structures is presented with their unique atomic, electronic, and magnetic properties. The book covers in detail particular features associated with decreased dimensionality such as stability and phase-transitions in monolayers, the appearance of a direct gap, large binding energy of 2D excitons and trions and their dynamics, Raman scattering associated with decreased dimensionality, extraordinarily strong light-matter interaction, layer-dependent photoluminescence properties, new physics associated with the destruction of the spatial inversion symmetry of the bulk phase, spin-orbit and spin-valley couplings. The book concludes with chapters on engineered heterostructures and device applications such as a monolayer MoS2 transistor. Considering the explosive interest in physics and applications of two-dimensional materials, this book is a valuable source of information for material scientists and engineers working in the field as well as for the graduate students majoring in materials science.

Complex Inorganic Solids
Complex Inorganic Solids

Author: Patrice E. A. Turchi

Publisher: Springer Science & Business Media

Published: 2007-12-31

Total Pages: 420

ISBN-13: 0387259538

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One of the key aspects of this volume is to cut across the traditional taxonomy of disciplines in the study of alloys. Hence there has been a deliberate attempt to integrate the different approaches taken towards alloys as a class of materials in different fields, ranging from geology to metallurgical engineering. The emphasis of this book is to highlight commonalities between different fields with respect to how alloys are studied. The topics in this book fall into several themes, which suggest a number of different classification schemes. We have chosen a scheme that classifies the papers in the volume into the categories Microstructural Considerations, Ordering, Kinetics and Diffusion, Magnetic Considerations and Elastic Considerations. The book has juxtaposed apparently disparate approaches to similar physical processes, in the hope of revealing a more dynamic character of the processes under consideration. This monograph will invigorate new kinds of discussion and reveal challenges and new avenues to the description and prediction of properties of materials in the solid state and the conditions that produce them.