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本文研究了GaAs(110)弛豫表面的紧束缚计算,采用了有饱和的slab(薄片)模型,来模拟半无限大的晶体。通常的slab模型有两个表面,本模型与其不同之处在于用类As和类Ga原子来饱和伸向体内的悬挂键,使之只保留一个表面,从而大大降低久期矩阵的阶数。从计算的表面定域态密度表明,采用五层的有饱和的Slab模型,就可以得到较好的结果。In the present work, the tight-binding calculation for the rotational relaxed GaAs (110) surface is studied. In order to simulate the semi-infinite crystal, a saturating slab model is adopted with the last layer of which being saturated by some quasi As and Ga atoms, so that the slab model can be considered as having one surface only. The LDOS thus obtained agrees well with that given by the conventional slab model.
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