Topics in Computational Materials Science

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World Scientific, 1998 - Technology & Engineering - 382 pages
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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.
 

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Contents

Advances in Algorithmic Development in
1
Linear scaling algorithms
37
Summary
52
Acknowledgments
54
Plane Wave Pseudopotential Electronic Structure
61
Evaluation of HY
68
Benchmark timings
82
Illustrative fortran subroutines
88
Examples of the method
191
Summary
207
First Principles Studies of Stability
214
Calculating the cluster expansion interaction energy
227
Lowtemperature longrange order
236
Stability of superlattices and other complex structures
244
Conclusion
256
Simulation of Semiconductor Growth Mechanisms
263

FirstPrinciples Theory of Electron Excitation
96
Some illustrative results
110
A Mixedspace imaginary time formulation
134
Photonic Band Structure
143
Transfer matrix method TMM
156
Finite difference time domain FDTD method
162
TightBinding Parametrization of FirstPrinciples
169
SlaterKoster parametrization of band structures
175
SlaterKoster method for compounds
181
Quantum mechanical calculations
270
Kinetic Monte Carlo simulations
287
Discussion and conclusions
296
a Lattice Gas Approach
306
Application of the BSM to the Pt 111 system
325
Conclusion
354
References
364
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