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Theory of Defects in Semiconductors


Semiconductor science and technology is the art of defect engineering. The theoretical modeling of defects has improved dramatically over the past decade. These tools are now applied to a wide range of materials issues: quantum dots, buckyballs, spintronics, interfaces, amorphous systems, and many others. This volume presents a coherent and detailed description of the field, and brings together leaders in theoretical research. Today's state-of-the-art as well as tomorrow’s tools are discussed: the supercell-pseudopotential method, the GW formalism,Quantum Monte Carlo, learn-on-the-fly molecular dynamics, finite-temperature treatments, etc. A wealth of applications are included, from point defects to wafer bonding or the propagation of dislocation. TOC:1. Defect Theroy: An Armchair History.- 2. Supercell Methods for Defect Calculations.- 3. Marker-Method Calculations for Electrical Levels Using Gaussian-orbital Basis-sets.- 4. Dynamical Matrices and Free Energies.- 5. The Calculation of Free Energies in Semiconductors: Defects, Transitions and Phase Diagrams.- 6. Quantum Monte Carlo Techniques and Defects in Semiconductors.- 7. Quasiparticle Calculations for Point Defects at Semiconductor Surfaces.- 8. Multiscale Modelling of Defects in Semiconductors: A Novel Molecular Dynamics Scheme.- 9. Empirical Molecular Dynamics: Possibilities, Requirements, and Limitations.- 10. Defects in Amorphous Semiconductors: Amorphous Silicon.- 11. Light-induced Effects in Amorphous and Glassy Solids.