|  | Alkauskas, Audrius / Deák, Peter / Neugebauer, Jörg / Pasquarello, Alfredo / Van de Walle, Chris G. (eds.)
Advanced Calculations for Defects in Materials
Electronic Structure Methods
 1. Edition April 2011
129.- Euro
2011. XVIII, 384 Pages, Hardcover
118 Fig.
- Monograph -
ISBN 978-3-527-41024-8 - Wiley-VCH, Berlin
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Content
Sample Chapter
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| Short description
A selection of current topics, including the latest advances, on electronic structure methods and defect modeling, which is of crucial significance to improve the functionality of semiconductors and insulators used in electronics, optoelectronics, and photovoltaics.
From the contents
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
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