氢对FeV超晶格磁性的影响
The effect of hydrogen on the magnetic properties of FeV superlattice
摘要：
采用第一性原理全势增强平面波方法，在WIEN 2k软件包中研究了由3个铁单层和9个钒单层组成的氢化无氢超晶格的电子和磁性结构.体积，总能量和系统的磁矩的研究与氢的位置在超晶格内的八面体网站，也与填充的钒八面体位置由氢原子。发现氢在钒层内部的位置在能量上更有利。发现随着H位置向Fe-V界面移动，局部Fe的磁矩和每个超晶胞的平均磁矩增加。另一方面，每个超晶胞的平均磁矩被发现，最初减少到3个H原子填充，然后增加。据我们所知，这是第一次报告的增加计算磁矩与氢化。磁矩的这些趋势归因于氢化引起的体积变化，而不是电子氢-金属相互作用。
英文摘要：
The electronic and magnetic structures of a hydrogenated and hydrogen free superlattice of 3 iron monolayers and 9 vanadium monolayers are studied using the first principle full-potential augmented-plane-wave method as implemented in WIEN2k package. The volume, the total energy and the magnetic moments of the system are studied versus the hydrogen positions at the octahedral sites within the superlattice and also versus the filling of the vanadium octahedral location by hydrogen atoms. It is found that the hydrogen locations at the interior of vanadium layer are energetically more favourable. The local Fe magnetic moment and the average magnetic moment per supercell are found to increase as the H position moves towards the Fe-V interface. On the other hand, the average magnetic moment per supercell is found to initially decrease up to filling by 3 H atoms and then increases afterwards. To our knowledge, this is the first reporting on the increase in the computed magnetic moment with hydrogenation. These trends of magnetic moments are attributed to the volume changes resulting from hydrogenation and not to electronic hydrogen-metal interaction.
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