Theory of Defects in Semiconductors (Topics in Applied Physics, 104)

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. Foreword / Manuel Cardona -- Defect Theory: An Armchair History / David A. Drabold, Stefan K. Estreicher -- Supercell Methods For Defect Calculations / Risto M. Nieminen -- Marker-method Calculations For Electrical Levels Using Gaussian-orbital Basis Sets / J.p. Goss, M.j. Shaw, P.r. Briddon -- Dynamical Matrices And Free Energies / Stefan K. Estreicher, Mahdi Sanati -- The Calculation Of Free-energies In Semiconductors: Defects, Transitions And Phase Diagrams / E.r. Hernández [and Others] -- Quantum Monte Carlo Techniques And Defects In Semiconductors / R.j. Needs -- Quasiparticle Calculations For Point Defects At Semiconductor Surfaces / Arno Schindlmayr, Matthias Scheffler -- Multiscale Modeling Of Defects In Semiconductors: A Novel Molecular-dynamics Scheme / Gábor Csányi [and Others] -- Empirical Molecular Dynamics: Possibilities, Requirements, And Limitations / Kurt Scheerschmidt -- Defects In Amorphous Semiconductors: Amorphous Silicon / D.a. Drabold, T.a. Abtew -- Light Induced Effects In Amorphous And Glassy Solids / S.i. Simdyankin, S.r. Elliott. David A. Drabold, Stefan K. Estreicher (eds.). Includes Bibliographical References And Index. Foreword....Pages 1-10 Defect Theory: An Armchair History....Pages 11-28 Supercell Methods for Defect Calculations....Pages 29-68 Marker-Method Calculations for Electrical Levels Using Gaussian-Orbital Basis Sets....Pages 69-94 Dynamical Matrices and Free Energies....Pages 95-114 The Calculation of Free-Energiesin Semiconductors: Defects, Transitionsand Phase Diagrams....Pages 115-140 Quantum Monte Carlo Techniques and Defects in Semiconductors....Pages 141-164 Quasiparticle Calculations for Point Defects at Semiconductor Surfaces....Pages 165-192 Multiscale Modeling of Defectsin Semiconductors:A Novel Molecular-Dynamics Scheme....Pages 193-212 Empirical Molecular Dynamics: Possibilities, Requirements, and Limitations....Pages 213-244 Defects in Amorphous Semiconductors: Amorphous Silicon....Pages 245-268 Light Induced Effects in Amorphous and Glassy Solids....Pages 269-286 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 This Volume Presents A Coherent And Detailed Description Of The Field, And Brings Together Leaders In Theoretical Research. The Book Discusses Today's State-of-the-art, As Well As Tomorrow’s Tools: The Supercell-pseudopotential Method, The Gw Formalism, Quantum Monte Carlo, Learn-on-the-fly Molecular Dynamics, Finite-temperature Treatments And More. A Wealth Of Applications Are Included, From Point Defects To Wafer Bonding Or The Propagation Of Dislocation.