[Book] First Principles Calculation: A Collection of Case Studies by Material and Device for Structural Optimization
BC120301
To make effective use in the development field... a detailed explanation of the basic matters!
"What physical property values can be calculated?" "Can we handle the physical property value called ○△?" "How can I obtain the calculation code?" "I want to simulate property predictions." "How can we achieve high-accuracy molecular design?" "I want to utilize it for writing papers." ⇒ With detailed explanations and examples, this aims to provide an introduction to structure optimization of materials and devices using first-principles calculations! This book is for everyone engaged in first-principles calculations, from beginners to advanced users.
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Publication Date: March 22, 2012 Price: 62,000 yen + tax Format: B5 size, 342 pages ISBN: 978-4-905545-38-5 *For detailed content, please download the catalog.*
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P2
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Applications/Examples of results
◎The First Step to Introduction … First-principles calculations that even beginners can understand! - The theory and concepts of first-principles calculations - What can be understood through first-principles calculations and how to investigate it - An example of software used ⇒ Practical explanations for sufficient understanding before calculations! ◎Utilization of first-principles calculations in material development… How can they be effectively utilized? - Single crystal semiconductors • Compound semiconductors • Organic semiconductors • Transparent conductive films - Ferroelectrics • Quantum dots • Adhesion at plating film/substrate interfaces - Catalyst surfaces • Magnetic materials • Phosphors • Nanoparticles… ◎Practical applications to various devices… How are first-principles calculations being utilized? - Efforts towards reliability design of multilayer ceramic capacitors - Cathode materials and electrode-electrolyte interfaces in lithium-ion batteries - Solar cells (compound thin films, organic thin films, dye-sensitized, novel high-efficiency) - Organic EL organic/metal interface systems • Organic TFTs • Oxide semiconductor TFTs… ⇒ Understand through examples of calculations and simulations, including calculation methods, software used, and selection of basis functions!
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