Opis: Advanced Calculations for Defects in Materials - Audrius Alkauskas

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.1. Advances in Electronic Structure Methods for Defects and Impurities in Solids 2. Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids 3. Electronic Properties of Interfaces and Defects from Many-body Perturbation Theory: Recent Developments and Applications 4. Accelerating GW Calculations with Optimal Polarizability Basis 5. Calculation of Semiconductor Band Structures and Defects by the Screened Exchange Density Functional 6. Accurate Treatment of Solids with the HSE Screened Hybrid 7. Defect Levels Through Hybrid Density Functionals: Insights and Applications 8. Accurate Gap Levels and their Role in the Reliability of Other Calculated Defect Properties 9. LDA+U and Hybrid Functional Calculationsfor Defects in ZnO, SnO2 and TiO2 10. Critical Evaluation of the LDA+U Approach for Band Gap Corrections in Point Defect Calculations: The Oxygen Vacancy in ZnO Case Study 11. Predicting Polaronic Defect States by Means of Generalized Koopmans Density Functional Calculations 12. SiO2 in Density Functional Theory and Beyond 13. Overcoming Bipolar Doping Difficulty in Wide Gap Semiconductors 14. Electrostatic Interactions between Charged Defects in Supercells 15. Formation Energies of Point Defects at Finite Temperatures 16. Accurate Kohn-Sham DFT with the Speed of Tight Binding: Current Techniques and Future Directions in Materials Modelling 17. Ab Initio Green's Function Calculation of Hyperfine Interactions for Shallow Defects in Semiconductors 18. Time-Dependent Density Functional Study of the Excitation Spectrum of Point Defects in Semiconductors 19. Which Electronic Structure Method for the Study of Defects: A Commentary

Szczegóły: Advanced Calculations for Defects in Materials - Audrius Alkauskas

Tytuł: Advanced Calculations for Defects in Materials
Autor: Audrius Alkauskas
Producent: VCH
ISBN: 9783527410248
Rok produkcji: 2011
Ilość stron: 402
Oprawa: Twarda
Waga: 0.91 kg

Recenzje: Advanced Calculations for Defects in Materials - Audrius Alkauskas