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Computational approaches to energy materials

Author: C R A Catlow; Aron Walsh; Alexey A Sokol
Publisher: Chichester, West Sussex, United Kingdom : Wiley, 2013.
Edition/Format:   Print book : EnglishView all editions and formats
Summary:
"Outlining their strengths, limitations, contemporary, and future applications, Computational Approaches to Energy Materials is the first authoritative resource to present a broad survey of computational techniques for the development of energy materials. Printed in full color to aid interpretation of materials simulations, this accessible and much-needed text includes all current methodologies based on electronic
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Additional Physical Format: Online version:
Computational approaches to energy materials.
Chichester, West Sussex, United Kingdom : John Wiley & Sons Inc., 2013
(DLC) 2013007643
Document Type: Book
All Authors / Contributors: C R A Catlow; Aron Walsh; Alexey A Sokol
ISBN: 9781119950936 1119950937 1118551451 9781118551455
OCLC Number: 828332550
Description: xiv, 300 pages : illustrations (some color) ; 26 cm
Contents: Note continued: 8.1. Introduction to Solid-State Lighting / E. Kioupakis / P. Rinke / A. Janotti / Q. Yan / C.G. Van de Walle --
8.2. Structure and Electronic Properties of Nitride Materials / E. Kioupakis / P. Rinke / A. Janotti / Q. Yan / C.G. Van de Walle --
8.2.1. Density Functional Theory and Ground-State Properties / A. Janotti / Q. Yan / C.G. Van de Walle / E. Kioupakis / P. Rinke --
8.2.2. Electronic Excitations: GW and Exact Exchange / E. Kioupakis / P. Rinke / A. Janotti / Q. Yan / C.G. Van de Walle --
8.2.3. Electronic Excitations: Hybrid Functionals / E. Kioupakis / P. Rinke / A. Janotti / Q. Yan / C.G. Van de Walle --
8.2.4. Band-gap Bowing and Band Alignments / E. Kioupakis / P. Rinke / A. Janotti / Q. Yan / C.G. Van de Walle --
8.2.5. Strain and Deformation Potentials / E. Kioupakis / P. Rinke / A. Janotti / Q. Yan / C.G. Van de Walle --
8.3. Defects in Nitride Materials / E. Kioupakis / P. Rinke / A. Janotti / Q. Yan / C.G. Van de Walle --
8.3.1. Methodology / E. Kioupakis / P. Rinke / A. Janotti / Q. Yan / C.G. Van de Walle --
8.3.2. Example: C in GaN / E. Kioupakis / P. Rinke / A. Janotti / Q. Yan / C.G. Van de Walle --
8.4. Auger Recombination and Efficiency Droop Problem of Nitride LEDs / E. Kioupakis / P. Rinke / A. Janotti / Q. Yan / C.G. Van de Walle --
8.4.1. Efficiency Droop / E. Kioupakis / P. Rinke / A. Janotti / Q. Yan / C.G. Van de Walle --
8.4.2. Auger Recombination / E. Kioupakis / P. Rinke / A. Janotti / Q. Yan / C.G. Van de Walle --
8.4.3. Computational Methodology / E. Kioupakis / P. Rinke / A. Janotti / Q. Yan / C.G. Van de Walle --
8.4.4. Results / E. Kioupakis / P. Rinke / A. Janotti / Q. Yan / C.G. Van de Walle --
8.5. Summary / P. Rinke / A. Janotti / Q. Yan / C.G. Van de Walle / E. Kioupakis --
Acknowledgments / E. Kioupakis / P. Rinke / A. Janotti / Q. Yan / C.G. Van de Walle --
References / E. Kioupakis / P. Rinke / A. Janotti / Q. Yan / C.G. Van de Walle --
9.1. Introduction / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
9.2. Review of Simulation Methods / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
9.2.1. Established Computational Methods / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
9.2.2. Evolutionary Methods / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
9.2.2.1. GM Methods / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
9.2.2.2. Amorphization and Recrystallization / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
9.3. Applications / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
9.3.1. Nanoclusters / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
9.3.1.1. ZnO / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
9.3.1.2. ZnS / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
9.3.1.3. MnO2 / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
9.3.1.4. TiO2 / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
9.3.2. Nanoarchitectures / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
9.3.2.1. MnO2 Nanoparticle (Nucleation and Crystallization) / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
9.3.2.2. MnO2 Bulk / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
9.3.2.3. MnO2 Nanoporous / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
9.3.2.4. TiO2 Nanoporous / Dean C. Sayle / Phuti E. Ngoepe / Rapela R. Maphanga --
9.3.2.5. ZnS and ZnO Nanoporous / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
9.4. Summary and Conclusion / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
Acknowledgments / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle --
References / Phuti E. Ngoepe / Rapela R. Maphanga / Dean C. Sayle.
Responsibility: edited by Aron Walsh, Department of Chemistry, University of Bath, UK, Alexey A. Sokol, Department of Chemistry, University College London, UK, C. Richard A. Catlow, Department of Chemistry, University College London, UK.
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Abstract:

The development of materials for clean and efficient energy generation and storage is one of the most rapidly developing, multi-disciplinary areas of contemporary science, driven primarily by  Read more...

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