CoSi_2(001)表面的第一原理计算  

First principles calculation of the CoSi_2(001) surfaces

作　　者：王国章[1] 

机构地区：[1]榆林学院物理与电气工程系,榆林719000

出　　处：《科学技术与工程》2007年第17期4433-4434,4447,共3页Science Technology and Engineering

摘　　要：基于广义梯度近似的从头算平面波超软赝势方法,考虑了CoSi2(001)面的Si和Co两种终止表面。结果表明表面能较低的Si终止表面比Co终止表面稳定。但是,由于差距不大,这两种终止表面可以共同存在。两种不同终止表面第1层原子与第2层原子弛豫后的间距都变小,Si终止表面的表面四层间距弛豫量略大于Co终止表面。Using ab initio plane waves uhrasofi pseudopotential method based on generalized gradient approximation （GGA）, the two different terminated surfaces of CoSi2（001 ） surface are considered, Si-terminated and Coterminated surfaces. The calculated results show that the relative stable Si-terminated surface has the lower surface energy than the Co-terminated surface. However, the difference is not very large and the two different terminated surfaces can coexist. The interlayer spacing between the first and the second layers contracts of the two different terminated surfaces and the interlayer spacing for the top four layers of Si-terminated surface relaxation is larger than that of the Co-terminated surface.

关 键 词：从头算 COSI2 表面能 弛豫 

分 类 号：O562.1[理学—原子与分子物理]