期刊
PHYSICAL REVIEW B
卷 80, 期 17, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.174102
关键词
crystal symmetry; dislocations; elemental semiconductors; silicon; surface structure; tight-binding calculations; tilt boundaries
资金
- U.S. Department of Energy by Iowa State University [DE-AC02-07CH11358]
- National Energy Research Supercomputing Center (NERSC) in Berkeley
We developed a global structure optimization method, genetic algorithm, for a fast and efficient prediction of grain-boundary structures. Using this method we predicted the most stable structures and a number of low-energy metastable structures for Si[001] symmetric tilted grain boundaries with various tilted angles. We show that most of the grain-boundary structures can be described by the structural unit model with the units being the dislocation cores and perfect-crystal fragments. The energies of the grain-boundary structures obtained from the genetic algorithm optimization are evaluated by tight-binding calculations using the environment-dependent Si tight-binding potential developed previously and found to be in very good agreement with the first-principles calculation results.
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