Intro; Preface; Contents; Contributors; 1 Introduction; 1.1 Purpose of the Book; 1.2 Outline of the Book; References; Fundamentals of Computational Approach to Epitaxial Growth of III-Nitride Compounds; 2 Computational Methods; 2.1 Ab Initio Calculations; 2.1.1 Density-Functional Theory; 2.1.2 Plane-Wave Basis Set; 2.1.3 Ab Initio Pseudopotential Method; 2.2 Empirical Interatomic Potentials; 2.3 Monte Carlo Simulations; References; 3 Fundamental Properties of III-Nitride Compounds; 3.1 Crystal Structure and Structural Stability; 3.2 Electronic Band Structure

3.3 Miscibility of III-Nitride Alloy Semiconductors3.4 Dislocation Core Structures; 3.5 Compositional Inhomogeneity Around Threading Dislocations; References; 4 Fundamental Properties of III-Nitride Surfaces; 4.1 Surface Phase Diagram Calculations; 4.2 Surface Reconstructions on III-Nitride Compounds; 4.2.1 Polar AlN\left( {0001} \right) and \left( {000\bar{1}} \right) Surfaces; 4.2.2 Nonpolar AlN\left( {1\bar{1}00} \right) and \left( {11\bar{2}0} \right) Surfaces; 4.2.3 Semipolar AlN\left( {1\bar{1}01} \right) and \left( {11\bar{2}0} \right) Surfaces

4.2.4 Polar GaN\left( {0001} \right) and \left( {000\bar{1}} \right) Surfaces4.2.5 Nonpolar GaN\left( {1\bar{1}00} \right) and \left( {11\bar{2}0} \right) Surfaces; 4.2.6 Semipolar GaN\left( {1\bar{1}01} \right) and \left( {11\bar{2}0} \right) Surfaces; 4.2.7 Polar InN\left( {0001} \right) and \left( {000\bar{1}} \right) Surfaces; 4.2.8 Nonpolar InN\left( {1\bar{1}00} \right) and \left( {11\bar{2}0} \right) Surfaces; 4.2.9 Semipolar InN\left( {1\bar{1}01} \right) and \left( {11\bar{2}0} \right) Surfaces; 4.3 Hydrogen Adsorption on III-Nitride Compounds

4.3.1 Structures of AlN Surfaces with Hydrogen4.3.2 Surface Phase Diagrams for Hydrogen Adsorption on AlN Surfaces; 4.3.3 Structures of GaN Surfaces with Hydrogen; 4.3.4 Surface Phase Diagrams for Hydrogen Adsorption on GaN Surfaces; 4.3.5 Structures of InN Surfaces with Hydrogen; 4.3.6 Surface Phase Diagrams for Hydrogen Adsorption on InN Surfaces; References; Applications of Computational Approach to Epitaxial Growth of III-Nitride Compounds; 5 Thermodynamic Approach to InN Epitaxy; 5.1 Thermodynamic Approach; 5.1.1 Modeling InN MOVPE; 5.1.2 Surface Energy Calculation

5.2 Surface Phase Diagram of InN Under MOVPE Condition5.3 Growth of InN by Pressurized-Reactor MOVPE; References; 6 Atomic Arrangement and In Composition in InGaN Quantum Wells; 6.1 Atomic Arrangement in InGaN; 6.1.1 Stability of Tetrahedral Clusters; 6.1.2 Monte Carlo Simulation of InGaN MOVPE; 6.2 In Incorporation in InGaN QWs; 6.2.1 Effective Enthalpy of Mixing of Coherently Grown InGaN Layers; 6.2.2 Thermodynamic Analysis of InGaN Hetero-Epitaxy; References; 7 Initial Epitaxial Growth Processes of III-Nitride Compounds; 7.1 Adatom Kinetics on AlN Polar Surfaces During MOVPE