摘要
用第一性原理计算了Fe16N2的电子结构和磁学性能。对Fe16N2的第一性原理研究表明:没有与N原子直接相邻的FeⅢ具有巨磁矩,大约为2.84μB。直接相邻N原子的FeⅠ和FeⅡ原子只有正常磁矩。FeⅠ和FeⅡ原子的局域能带占有数分析中显示富有s和p电子的N原子主要影响Fe的4s和4p外壳电子,而3d能带占有数几乎保持不变。对于FeⅢ原子,3d电子数减少,4s和4p电子数增加,从而产生巨磁矩。当单胞体积增加时,4p电子数以快速的比率增加,4s电子数减少,而且3d电子数也减少,导致磁矩增加。
Initio calculations were performed on Fe16N2 systems to investigate the electronic structures and magnetic properties. Our calculated results show that only Fe^Ⅱ , Fe atoms not directly connected to N atoms, shows giant magnetic moments of about 2.84μB. Fe^Ⅰ and Fe^Ⅱ ,Fe atoms directly connected to N atoms, show only normal magnetic moments. Atom resolved band population analysis on Fe^Ⅰ and Fe^Ⅱ shows that N atoms of the rich s and p electrons affect mainly the 4s and 4p outer shell electrons, and left the 3d band nearly unchanged. For the Fe^Ⅱ atoms, the 4s and 4p electron population increase while the 3d electron population decreases, and leads to giant atomic magnetic moments. Study on the band population and cell volume shows that as the cell volume increases, the 4s band population decreases while the 4p band population increases at a much fast rate and 3d band population decreases. Therefore, the magnetic moment increases.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2005年第4期601-605,共5页
Journal of Synthetic Crystals
基金
国家自然科学基金项目(No.50232030
No.50325209)资助
