摘要
使用基于密度泛函理论的第一性原理VASP程序包研究了Mo(110)表面的双层Fe的磁性。计算表明,在Fe／Mo(110)／Fe的单层和双层Fe的磁性有较大的变化。吸附单层的Fe的磁矩达到了2.59μB,而附加了双层的Fe的磁矩变化更大,最外层的磁矩比体结构的磁矩增大了27.7％,为2.81μB,内层与Mo的接触层磁性也增大了6％。这主要是来自层间有反铁磁交换相互作用和结构畸变产生的结果。
The structural stabilities and magnetic moments of the pseudomorphic Fe overlayers on Mo（110） substrates are studied by using first-principle plane wave pseudopotential method based on the density functional theory. The calculations show that the magnetic moment for the 1ML Fe overlayer on top is enhanced to 2.59μB compared to the bulk value of 2.2μB. For 2 ML Fe coverage, the magnetic moments are 2.81μB and 2.334μB for the surface and interface Fe layers, respectively.
出处
《龙岩学院学报》
2006年第3期14-16,共3页
Journal of Longyan University
基金
龙岩学院自然科学基金重点项目(Z03022)
关键词
多层膜
磁矩
第一原理计算
thin films
magnetic moments
first-principles calculation
