【摘要】 采用分子动力学模型及共轭梯度 ,并在局域密度近似下 ,用密度泛函的方法从头计算了硅单晶的晶格常数、单空位缺陷能等。计算结果表明 ,在硅单晶中 ,单空位邻近的硅原子会发生弛豫 ,使对称性下降 ;两个单空位有可能形成一个双空位。更多还原

【Abstract】 This paper has performed the density-functional calc ulation w ithin the molecular dynamics and conjugate gradients through local density appro ximation for the crystal constant, the energy of the mono-vacancy of silicon?Th e results show that the atoms which near the mono-vacancy will relax, which lowe rs the symmetry, and that two mono-vacancies may form a divacancy.更多还原