Advanced Calculations for Defects in Materials

This book investigates the possible ways of improvement by applying more sophisticated electronic structure methods as well as corrections and alternatives to the supercell model. In particular, the merits of hybrid and screened functionals, as well as of the +U methods are assessed in comparison to various perturbative and Quantum Monte Carlo many body theories. The inclusion of excitonic effects is also discussed by way of solving the Bethe-Salpeter equation or by using time-dependent DFT, based on GW or hybrid functional calculations. Particular attention is paid to overcome the side effects connected to finite size modeling.
The editors are well known authorities in this field, and very knowledgeable of past developments as well as current advances. In turn, they have selected respected scientists as chapter authors to provide an expert view of the latest advances.
The result is a clear overview of the connections and boundaries between these methods, as well as the broad criteria determining the choice between them for a given problem. Readers will find various correction schemes for the supercell model, a description of alternatives by applying embedding techniques, as well as algorithmic improvements allowing the treatment of an ever larger number of atoms at a high level of sophistication.

About the Author: Chris G. Van de Walle is Professor at the Materials Department of the University of California in Santa Barbara. Before that he worked at IBM Yorktown Heights, at the Philips Laboratories in New York, as Adjunct Professor at Columbia University, and at the Xerox Palo Alto Research Center. Dr. Van de Walle has published over 200 articles and holds 18 U.S. patents. In 2002, he was awarded the David Adler Award by the APS. Dr. Van de Walle's research focuses on computational physics, defects and impurities in solids, novel electronic materials and device simulations.

Jörg Neugebauer is the Director of the Computational Materials Design Department at the Max-Planck-Institute for Iron Research in Düsseldorf, Germany. Since 2003 he has been the Chair of Theoretical Physics at the University of Paderborn.Before that, he held positions as Honorary Professor and Director of the advanced study group 'Modeling' at the Interdisciplinary Center for Advanced Materials Simulation (ICAMS) at the Ruhr University in Bochum, Germany. His research interests cover surface and defect physics, ab initio scale-bridging computer simulations, ab initio based thermodynamics and kinetics, and the theoretical study of epitaxy, solidification, and microstructures.

Alfredo Pasquarello is Professor of Theoretical Condensed Matter Physics and Chair of Atomic Scale Simulation at EPFL, Switzerland. His research activities focus on the study of atomic-scale phenomena with the aim to provide a realistic description of the mechanisms occurring on the atomic and nanometer scale. Specific research projects concern the study of disordered materials and oxide-semiconductor interfaces, which currently find applications in glass manufacturing and in the microelectronic technology, respectively.

Peter Deák was Professor and Head of the Surface Physics Laboratory at the Budapest University of Technology & Economics and is currently Group Leader at the Center for Computational Materials Science in Bremen, Germany. His research interests cover materials science and the technology of electronic and electric devices, functional coatings and plasma discharges, and atomic scale simulation of electronic materials. Peter Deák has published over 150 papers, eight book chapters, and six textbooks.

Audrius Alkauskas holds a position at the Electron Spectrometry and Microscopy Laboratory of the EPFL, Switzerland. His scientific interests cover computational material science, theoretical solid state spectroscopy and surface and interface science with respect to applications in renewable energy, photovoltaics, energy conversion, and molecular nanotechnology.