Advanced calculations for defects in materials: electronic structure methods

This book investigates the possible ways of improvement by applying more sophisticated electronic structure methods as well as corrections and alternativesto 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 orby 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 viewof the latest advances. The result is a clear overview of the connections andboundaries 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. INDICE: 1. Advances in Electronic Structure Methods for Defects and Impurities in Solids (C.G. Van de Walle, A. Janotti) 2. Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids (W.D. Parker et al.) 3. Electronic Properties of Interfaces and Defects from Many-Body Perturbation Theory: Recent Developments and Applications (M. Giantomassi et al.) 4. Accelerating GW Calculations with Optimal Polarizability Basis (P. Umari et al.) 5. Calculation of Semiconductor Band Structures and Defects by the Screened Exchange Density Functional (S. J. Clark, J. Robertson) 6. Accurate Band Gaps with the HSE Functional (T. M. Henderson et al.) 7. Energy Levels of Atomically Localized Defects: Insights and Results through Hybrid Functional Calculations (A. Alkauskas et al.) 8. Accurate Gap Levels and their Role in the Reliability of other Calculated Defect Properties (P. Deak et al.) 9. LDA+U and Hybrid Functional Studies of Defects in Oxide Semiconductors (A. Janotti, C.G. Van de Walle) 10. CriticalEvaluation of the LDA+U Approach for Band Gap Corrections in Point Defect Calculations: The Oxygen Vacancy in ZnO Case Study (W. Lambrecht) 11. Predicting Polaronic Defect States by Means of Generalized Koopmans Density Functional Calculations (S. Lany) 12. SiO2 in Density Functional Theory and beyond (L. Martin-Samos et al.) 13. Overcoming Bipolar Doping Difficulty in Wide Gap Semiconductors (Su-Huai Wei and Yanfa Yan) 14. Electrostatic Interactions between Charged Defects in Supercells (C. Freysoldt et al.) 15. Formation Energies of Point Defects at Finite Temperatures (B. Grabowski et al.) 16. Accurate Kohn-Sham DFT with the Speed of Tight Binding: Current Techniques and Future Directions in Materials Modeling (P.R. Briddon, M. J. Rayson) 17. Green's Function Calculation of Hyperfine Interaction for Shallow Defects in Semiconductors (U. Gerstmann) 18. Time-dependent Density Functional Study of the Excitation Spectrum of Point Defects in Semiconductors (A. Gali) 19. Which Electronic Structure Method for the Study of Defects: A Commentary (A. Boonchun, W. Lambrecht)

• ISBN: 978-3-527-41024-8
• Editorial: Wiley-VCH
• Encuadernacion: Cartoné
• Páginas: 376
• Fecha Publicación: 20/04/2011
• Nº Volúmenes: 1
• Idioma: Inglés