Alloying-induced surface stress change in Cu (100) c (2×2) -Mn
Alloying-induced surface stress change in Cu (100) c (2×2) -Mn
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Cu(100)c(2×2)-Mn合金引起的表面应力变化
DOI：
10.1103/physrevb.72.113408
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发表时间：
2005
期刊：
影响因子：
--
通讯作者：
James C. Robinson
中科院分区：
文献类型：
--
作者：
M. J. Harrison;D. P. Woodruff;James C. Robinson
最近对金属表面合金相形成过程中表面应力变化的密度泛函理论计算已经扩展到包括该系统，这是最近获得实验值的第一个这样的系统。这些计算结果与实验结果符合得很好，但也表明，就像过去讨论的该体系的表面结构参数一样，表面应力的符号与该相中的Mn原子具有较高的局域力矩这一事实密切相关。
Recent density functional theory calculations of changes in surface stress associated with the formation of surface alloy phases at metal surfaces have been extended to include the system, the first such system for which an experimental value has recently been obtained. The results of these calculations are in reasonable agreement with experiment, but also reveal that, like the surface structural parameters for this system discussed in the past, the sign of the surface stress is strongly correlated to the fact that the Mn atoms have a high local moment in this phase.