Overview

This book describes the state-of-the-art research topics in theoretical materials science. It encompasses the computational methods and techniques which can advance more realistic calculations for understanding the physical principles in new growth methods of optoelectronic materials and related surface problems. These principles also govern the photonic, electronic, and structural properties of materials which are essential for device applications. They will also provide the crucial ingredients for the growth of future novel materials.Contents: Advances in Algorithmic Development in the Electronic Structure of Large Systems (E B Stechel) Plane Wave Pseudopotential Electronic Structure Calculations on Parallel Supercomputers (J S Nelson & S J Plimpton) First-Principles Theory of Electron Excitation Energies in Solids, Surfaces, and Defects (S G Louie) Photonic Band Structure (R Biswas et al.) Tight-Binding Parametrization of First-Principles Results (M J Mehl & D A Papaconstantopoulos) First Principles Studies of Stability of Intermetallic Binary Alloys (Z W Lu & B M Klein) Simulation of Semiconductor Growth Mechanisms in the Presence of Adsorbate Layers (E Kaxiras) Bond Saturation Model: A Lattice Gas Approach for Studying Close Packed Metallic Surfaces (M C Fallis & C Y Fong) Readership: Materials scientists.

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9781299618220

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