Abstract
利用第一性原理及Stillinger-Weber（SW）,EDIP和Tersoff经验势函数对比研究了硅中单空位(V1)、双空位(V2)和六边形空位环(V6)的结构特性及形成能.讨论了经验势函数描述空位时的优点和缺点.结果发现，第一性原理方法可以精确描述空位的原子结构及能量特性，而短程有效的经验势函数无法描述空位所固有的量子效应，如Jahn-Teller变形等.另外，由于经验势函数自身的缺陷，EDIP和T3无法应用于空位结构特性的计算.虽然
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