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.
Author(s): Drabold, David A., Estreicher, Stefan (Eds.)
Series: Topics in Applied Physics, Vol. 104
Publisher: Springer
Year: 2007
Language: English
Pages: 312
Title Page......Page 4
Front Cover......Page 1
© Springer-Verlag Berlin Heidelberg 2007......Page 5
Preface......Page 8
Contents......Page 10
Foreword......Page 16
Defect Theory: An Armchair History......Page 26
Supercell Methods for Defect Calculations......Page 44
Marker-Method Calculations for Electrical Levels Using Gaussian-Orbital Basis Sets......Page 84
Dynamical Matrices and Free Energies......Page 110
The Calculation of Free-Energies in Semiconductors: Defects, Transitions and Phase Diagrams......Page 130
Quantum Monte Carlo Techniques and Defects in Semiconductors......Page 156
Quasiparticle Calculations for Point Defects at Semiconductor Surfaces......Page 180
Multiscale Modeling of Defectsin Semiconductors: A Novel Molecular-Dynamics Scheme......Page 208
Empirical Molecular Dynamics: Possibilities, Requirements, and Limitations......Page 228
Defects in Amorphous Semiconductors: Amorphous Silicon......Page 260
Light Induced Effects in Amorphous and Glassy Solids......Page 284
Index......Page 302
Back Cover......Page 312
