Luminescent Materials: A Quantum Chemical Approach for Computer-Aided Discovery and Design [Hardcover]

This book describes a unique combination of quantum chemical methods for calculating the basic physical properties of luminescent materials, or phosphors. These solid inorganic materials containing an optically active dopant are key players in several major fields of societal interest, including energy-efficient lighting, solar cells, and medical imaging. The novel ab initio methods described in this book are especially designed to target the crowded and complex electronic excited states of lanthanide activators in inorganic solids. The book is well suited to both new and experienced researchers alike and appeals to a broad range of theoretical and experimental backgrounds. The material presented enables an adept understanding of elaborate calculations, which, in tandem with experiments, give essential insight into difficult luminescence problems and quandaries, thus fully preparing the reader for an educated search for new functional luminescent materials

Introduction.- Ab initio multiconfigurational embedded cluster methods for luminescent materials.-Tutorial: Performing ab initio calculations on complex manifolds of excited states of lanthanides in solids.- Excited state manifolds of luminescent materials.- Fundamental studies on luminescence.- Many-electron state energy diagrams of activators in hosts.- Prospect: Towards computational design of luminescent materials.

Zoila Barandiar?n is Professor of Chemistry at Universidad Aut?noma de Madrid. After a PhD from Universidad de Oviedo, Spain, she completed her background in quantum chemistry under the postdoctoral supervision of Professor Sigeru Huzinaga in Canada. She has held an appointment as Visiting Professor at the University of Canterbury, Christchurch, New Zealand, and as a visiting researcher during one-year periods at the Lawrence Berkeley National Laboratory and Universiteit Utrecht, The Netherlands. She teaches courses ol³*