Ab initio comparative study of C54 and C49TiSi2 surfaces

被引：14
作者：
Wang, Tao [1 ]
Oh, Soon-Young [1 ]
Lee, Won-Jae [1 ]
Kim, Yong-Jin [1 ]
Lee, Hi-Deok [1 ]
机构：
[1] Chungnam Natl Univ, Dept Elect Engn, Taejon 305764, South Korea
来源：
APPLIED SURFACE SCIENCE | 2006年 / 252卷 / 14期
关键词：
ab initio; silicide; TiSi2; surface energy;
D O I：
10.1016/j.apsusc.2005.07.029
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A theoretical comparison of C54 and C49 TiSi2 Surfaces is presented, using ab initio plane-wave ultrasoft pseudopotential method based on generalized gradient approximation (GGA). The different surface energies of TiSi2 have not only been calculated out, but the preferential formation of C49 phase in solid-state reaction could be explained by smaller surface energies and Poisson's ratio of C49 TiSi2 as well. As for polar C54 TiSi2(100) and C49 TiSi2(010) surfaces, the Si termination surfaces are more stable. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码：4943 / 4950
页数：8
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