Hartree Fock Slater Method For Materials Science
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Hartree Fock Slater Method For Materials Science
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Author : Hirohiko Adachi
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-03-08
Hartree Fock Slater Method For Materials Science written by Hirohiko Adachi and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-03-08 with Science categories.
Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbital calculation method for these purpose is the DV-Xa method, which is robust in such a way that the calculation converges to a result even if the structure of the molecule or solid is impossible in the pressure and temperature ranges on earth. This book specially addresses the methods to design novel materials and to predict the spectralline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful for those who want to calculate electronic structures of materials using any kind of method.
The Dv X Molecular Orbital Calculation Method
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Author : Tomohiko Ishii
language : en
Publisher: Springer
Release Date : 2014-11-06
The Dv X Molecular Orbital Calculation Method written by Tomohiko Ishii and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-11-06 with Science categories.
This multi-author contributed volume contains chapters featuring the development of the DV-Xα method and its application to a variety of problems in Materials Science and Spectroscopy written by leaders of the respective fields. The volume contains a Foreword written by the Chairs of Japanese and Korea DV-X alpha Societies. This book is aimed at individuals working in Quantum Chemistry.
Computational Methods In Catalysis And Materials Science
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Author : Rutger A. van Santen
language : en
Publisher: John Wiley & Sons
Release Date : 2015-11-19
Computational Methods In Catalysis And Materials Science written by Rutger A. van Santen and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-11-19 with Technology & Engineering categories.
This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.
Hartree Fock Slater Method For Materials Science
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Author : Hirohiko Adachi
language : en
Publisher: Springer
Release Date : 2009-09-02
Hartree Fock Slater Method For Materials Science written by Hirohiko Adachi and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-02 with Science categories.
Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbital calculation method for these purpose is the DV-Xa method, which is robust in such a way that the calculation converges to a result even if the structure of the molecule or solid is impossible in the pressure and temperature ranges on earth. This book specially addresses the methods to design novel materials and to predict the spectralline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful for those who want to calculate electronic structures of materials using any kind of method.
Introduction To Wave Scattering Localization And Mesoscopic Phenomena
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Author : Ping Sheng
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-08-25
Introduction To Wave Scattering Localization And Mesoscopic Phenomena written by Ping Sheng and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-08-25 with Science categories.
Waves represent an important topic of study in physics, mathematics, and engineering. This volume is a resource book for those interested in understanding the physics underlying nanotechnology and mesoscopic phenomena. It aims to bridge the gap between the textbooks and research frontiers in wave related topics.
Dilute Iii V Nitride Semiconductors And Material Systems
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Author : Ayse Erol
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-01-12
Dilute Iii V Nitride Semiconductors And Material Systems written by Ayse Erol and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-01-12 with Technology & Engineering categories.
A major current challenge for semiconductor devices is to develop materials for the next generation of optical communication systems and solar power conversion applications. Recently, extensive research has revealed that an introduction of only a few percentages of nitrogen into III-V semiconductor lattice leads to a dramatic reduction of the band gap. This discovery has opened the possibility of using these material systems for applications ranging from lasers to solar cells. "Physics and Technology of Dilute III-V Nitride Semiconductors and Novel Dilute Nitride Material Systems" reviews the current status of research and development in dilute III-V nitrides, with 24 chapters from prominent research groups covering recent progress in growth techniques, experimental characterization of band structure, defects carrier transport, transport properties, dynamic behavior of N atoms, device applications, modeling of device design, novel optoelectronic integrated circuits, and novel nitrogen containing III-V materials.
A Quantum Approach To Alloy Design
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Author : Masahiko Morinaga
language : en
Publisher: Elsevier
Release Date : 2018-11-16
A Quantum Approach To Alloy Design written by Masahiko Morinaga and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-11-16 with Technology & Engineering categories.
A Quantum Approach to Alloy Design: An Exploration of Material Design and Development Based Upon Alloy Design Theory and Atomization Energy Method presents a molecular orbital approach to alloy design that is based on electronic structure calculations using the DV-X alpha cluster method and new alloying parameters obtained from these calculations. Topics discussed include alloy properties, such as corrosion resistance, shape memory effect and super-elasticity that are treated by using alloying parameters in biomedical titanium alloys. This book covers various topics of not only metals and alloys, but also metal oxides, hydrides and even hydrocarbons. In addition, important alloy properties, such as strength, corrosion resistance, hydrogen storage and catalysis are treated in view of electron theory. - Presents alloy design theory and the atomization-energy method and its use for the fundamental understanding of materials and materials design and development - Discusses, for the first time, the atomization-energy analysis of the local lattice strains introduced around alloying elements in metals - Illustrates a simplified approach to predict the structure and phases stability of new alloys/materials
The Metal Hydrogen System
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Author : Yuh Fukai
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-02-02
The Metal Hydrogen System written by Yuh Fukai and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-02-02 with Science categories.
Metal hydrides are of inestimable importance for the future of hydrogen energy. This unique monograph presents a clear and comprehensive description of the bulk properties of the metal-hydrogen system. The statistical thermodynamics is treated over a very wide range of pressure, temperature and composition. Another prominent feature of the book is its elucidation of the quantum mechanical behavior of interstitial hydrogen atoms, including their states and motion. The important topic of hydrogen interaction with lattice defects and its materials-science implications are also discussed thoroughly. This second edition has been substantially revised and updated.
Micro And Macro Properties Of Solids
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Author : Dinker B. Sirdeshmukh
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-09-02
Micro And Macro Properties Of Solids written by Dinker B. Sirdeshmukh and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-09-02 with Science categories.
This book addresses the most important aspects of solid state physics, reviewing basic properties, related experimental techniques, and summarizing research over six decades. In addition, Micro- and Macro-Properties of Solids provides data on new materials such as rare-earth metals, semiconductors, ferroelectrics, mixed-valence compounds, superionic conductors, optical and optoelectronic materials and biomaterials.
Molecular Catalysts For Energy Conversion
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Author : Tatsuhiro Okada
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-10-10
Molecular Catalysts For Energy Conversion written by Tatsuhiro Okada and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-10-10 with Science categories.
Over the past decade the topic of energy and environment has been ackno- edged among many people as a critical issue to be solved in 21st century since the Kyoto Protocol came into e?ect in 1997. Its political recognition was put forward especially at Heiligendamm in 2007, when the e?ect of carbon dioxide emission and its hazard in global climate were discussed and shared univ- sallyascommonknowledge.Controllingtheglobalwarmingintheeconomical framework of massive development worldwide through this new century is a very challenging problem not only among political, economical, or social c- cles but also among technological or scienti?c communities. As long as the humans depend on the combustion of fossil for energy resources, the waste heat exhaustion and CO emission are inevitable. 2 In order to establish a new era of energy saving and environment benign society, which is supported by technologies and with social consensus, it is important to seek for a framework where new clean energy system is inc- porated as infrastructure for industry and human activities. Such a society strongly needs innovative technologies of least CO emission and e?cient en- 2 ergy conversion and utilization from remaining fossil energies on the Earth. Energy recycling system utilizing natural renewable energies and their c- version to hydrogen may be the most desirable option of future clean energy society. Thus the society should strive to change its energy basis, from foss- consuming energy to clean and recycling energy.