验证键应弛豫模型的一个特例(英文)

A Special Case for Testing The Bond responsive Relaxation Model

在绝热近似下利用两种独立的紧束缚模型计算了Ｓｉ单晶（金刚石结构）沿其自然解理面（１１１）面解理所需的能量。结果表明，单位１×１面积所需的解理能正好等于晶体中Ｓｉ原子之间紧束缚键能的一半。这一结果验证了本文作者最近提出的键应弛豫模型。

The electronic quenching energy arising from the splitting of the diamond Si into two half infinite systems each with an ideal (111) surface is calculated using semiempirical tight binding (SETB) method.In spite of the different sets of band structure parameters in the two independent SETB models employed,they reach the same conclusion which can be considered a test of the recently proposed bond responsive relaxation model by us.