Density Functional Theory Calculations on Palladium Clusters and on an AgInS Semiconductor Compound PDF Download
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Author: Paola Nava
Publisher: Cuvillier Verlag
ISBN: 3865375960
Category :
Languages : en
Pages : 125
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Book Description
Author: Paola Nava
Publisher: Cuvillier Verlag
ISBN: 3865375960
Category :
Languages : en
Pages : 125
Get Book Here
Book Description
Author: Pei Lin
Publisher:
ISBN:
Category : Metals
Languages : en
Pages :
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Book Description
The accumulation of helium atoms in metals or metal tritides is known to result in the formation of helium bubbles in the lattice and to cause degradation of the material. Helium is introduced either through neutron transmutation reaction or via the radioactive decay of tritium. We have performed first-principles calculations of interstitial helium inside Pd and Pd tritide using density functional theory (DFT) and the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA). We model the growth process of an interstitial helium cluster and find that when the size of the cluster reaches to five atoms, the cluster can induce an energetically favorable vacancy with a self-trapping mechanism. The cluster growth mechanism of interstitial helium is addressed by investigating the associated energetics, cluster configurations, and electronic structural properties. : In addition, we study the diffusion properties of helium in palladium-based compounds by performing the nudged elastic band (NEB) calculations. Our computational models propose that by loading the lattice with hydrogen atoms at certain concentration, or substituting with alloying metals can modify the diffusivity by increasing its migration barrier, which may impede the cluster formation in the beginning stage.
Author: Lulu Tian
Publisher:
ISBN:
Category : Catalysts
Languages : en
Pages : 180
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Book Description
Author: David S. Sholl
Publisher: John Wiley & Sons
ISBN: 1118211049
Category : Science
Languages : en
Pages : 252
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Book Description
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.
Author: Eberhard Engel
Publisher: Springer Science & Business Media
ISBN: 3642140904
Category : Science
Languages : en
Pages : 543
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Book Description
Density Functional Theory (DFT) has firmly established itself as the workhorse for atomic-level simulations of condensed phases, pure or composite materials and quantum chemical systems. This work offers a rigorous and detailed introduction to the foundations of this theory, up to and including such advanced topics as orbital-dependent functionals as well as both time-dependent and relativistic DFT. Given the many ramifications of contemporary DFT, the text concentrates on the self-contained presentation of the basics of the most widely used DFT variants: this implies a thorough discussion of the corresponding existence theorems and effective single particle equations, as well as of key approximations utilized in implementations. The formal results are complemented by selected quantitative results, which primarily aim at illustrating the strengths and weaknesses of particular approaches or functionals. The structure and content of this book allow a tutorial and modular self-study approach: the reader will find that all concepts of many-body theory which are indispensable for the discussion of DFT - such as the single-particle Green's function or response functions - are introduced step by step, along with the actual DFT material. The same applies to basic notions of solid state theory, such as the Fermi surface of inhomogeneous, interacting systems. In fact, even the language of second quantization is introduced systematically in an Appendix for readers without formal training in many-body theory.
Author:
Publisher: Elsevier
ISBN: 0080538312
Category : Science
Languages : en
Pages : 677
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Book Description
The book is a multi-author survey (in 15 chapters) of the current state of knowledge and recent developments in our understanding of oxide surfaces. The author list includes most of the acknowledged world experts in this field. The material covered includes fundamental theory and experimental studies of the geometrical, vibrational and electronic structure of such surfaces, but with a special emphasis on the chemical properties and associated reactivity. The main focus is on metal oxides but coverage extends from 'simple' rocksalt materials such as MgO through to complex transition metal oxides with different valencies.
Author: David J. Singh
Publisher: Springer Science & Business Media
ISBN: 0387296840
Category : Technology & Engineering
Languages : en
Pages : 142
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Book Description
The first edition of this book, published in 1994, provided an exposition of the LAPW method and its relationship with other electronic structure approaches, especially Car-Parrinello based planewave methods. Since publication of that book, the LAPW method has been transformed from a specialized method used mostly by researchers running their own home made versions, to a popular, widely used method, where most users run standard codes to investigate ma terials of interest to them. This is an exciting development because it opens the door to widespread use of first principles calculations in diverse areas of condensed matter physics and materials science. The positive impact of this on scientific progress is already becoming clear. Also as a result of this trend, the great majority of researchers using the LAPW method are no longer directly in volved in the development of LAPW codes. Nonetheless, it remains important to understand how the LAPW method works, what its limitations are, and how its parameters determine the quahty and efficiency of calculations. The scientist with an understanding of how the method works has a clear advantage. This edition is an updated and expanded treatment of the LAPW method, including descriptions of key developments in the LAPW method since 1994, such as p 1/2 local orbitals, the APW-i-LO method, LDA+U calculations and non-collinear magnetism, as well as much of the material from the first edition.
Author: Reiner M. Dreizler
Publisher: Springer Science & Business Media
ISBN: 3642861059
Category : Science
Languages : en
Pages : 312
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Book Description
Density Functional Theory is a rapidly developing branch of many-particle physics that has found applications in atomic, molecular, solid-state and nuclear physics. This book describes the conceptual framework of density functional theory and discusses in detail the derivation of explicit functionals from first principles as well as their application to Coulomb systems. Both non-relativistic and relativistic systems are treated. The connection of density functional theory with other many-body methods is highlighted. The presentation is self-contained; the book is, thus, well suited for a graduate course on density functional theory.
Author: Y. Zhao
Publisher: John Wiley & Sons
ISBN: 0470439084
Category : Technology & Engineering
Languages : en
Pages : 542
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Book Description
This book reviews the cutting-edge significant research in the field of smart light-responsive materials based on azobenzene polymers and liquid crystals. Emphasis is placed on the discovery of new phenomena from the past 5 years, their underlying mechanisms, new functionalities, and properties achieved through rational design. Edited by leading authorities in the field, Zhao and Ikeda, the chapters are authored by an internationally-recognized team of experts from North America, Europe, and Asia. Smart Light-Responsive Materials will serve to catalyze new research that will lead this field over the next 5-10 years.
Author: Takao Tsuneda
Publisher: Springer Science & Business Media
ISBN: 4431548254
Category : Science
Languages : en
Pages : 207
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Book Description
In this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most frequently used theory in quantum chemistry calculations. However, thus far, there has been no book on the fundamentals of DFT that uses the terminology and methodology of quantum chemistry, which is familiar to many chemists, including experimentalists. This book first reviews the basic concepts and historical background of quantum chemistry and then explains those of DFT, showing how the latter fits into the bigger picture. Recent interesting topics of DFT in chemistry are also targeted. In particular, the physical meanings of state-of-the-art exchange-correlation functionals and their corrections are described in detail. Owing to its unconventionality, this book is certain to be of great interest not only to chemists but also to solid state physicists.
