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

Provides a detailed guide to understand and execute ab initio multiconfigurational calculations of luminescent materials Contains powerful numerical tools that give essential insight into basics of luminescence Equips the reader with the necessary information for computer-aided discovery of new luminescent materials

Autorentext

Zoila Barandiarán is Professor of Chemistry at Universidad Autónoma 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 on general chemistry, physical chemistry and quantum chemistry.

Jonas Joos is a postdoctoral researcher at Universidad Autónoma de Madrid and Ghent University. He obtained his master's degree and PhD from Ghent University in Belgium. His research focuses on probing the atomic-scale origins of novel optical and electronic properties using a combined experimental-theoretical methodology. This includes the use of synchrotron x-ray spectroscopy combined with theoretical methods that range from empirical models to crystal-field and density functional theory and ab initio multiconfigurational calculations. Luis Seijo is Professor of Chemistry at Universidad Autónoma de Madrid. He earned his PhD from Universidad de Oviedo, Spain, in 1983, subsequently carrying out a postdoctoral visit at The University of Alberta, Canada, between 1984 and 1986. He has held appointments as visiting professor at the Institute of Molecular Science, Okazaki, Japan, and the University of Tokyo, and as visiting researcher during one-year periods at the University of California in Berkeley and Universiteit Utrecht, The Netherlands.

Barandiarán and Seijo have developed a long standing research collaboration on ab initio calculations of luminescent materials. By developing embedding techniques, they pioneered the extension of quantum chemistry methods from molecules to materials, and worked on the development of methods that paved the way to complex excited states of lanthanide ions. The focus of their latest research is enabling these methods to tackle luminescent problems of increasing complexity and providing deeper physical insight into basic problems of luminescence.

Inhalt

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.