A New Slab Model Approach for Electronic Structure Calculation of Polar Semiconductor Surface
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概要
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A new stab model approach is examined for the electronic strttcture calculation of apolar semiconductor surface. Our proposed stab model contains fractionally chargedH atoms which completely terminate a noninteresting surface of the stab. We havestudied in detail the electronic structure of the polar C5aAs (001 ) surface in order to ex-amine the reliability of our stab model. Calculation is performed by the ab initiopseudopotential method. We have found that our stab model cttn accurately describea polar semiconductor surface. In addition, this model can greatly reduce the corn-putational time.polar semiconductor surface, surface electronic structure, sl;tb model, ab initiopseudopotential method, local density functional form?tlism, fractionallycharged H atom, covalent bond, dangling bond
- 社団法人日本物理学会の論文
- 1990-10-15
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