Dan LI
,
Yousong GU
,
Zuoren NIE
,
Bo WANG
,
Hui YAN
材料科学技术（英文）
Pseudo-potential and plane wave basis-set under the framework of density functional theory have been employed to study the electronic and magnetic properties of Fe16N2, and to have an insight look on the subject of giant magnetic moments reported in Fe16N2. After geometrical optimization, band structures and densities of states have been evaluated together with the atom resolved band populations and magnetic moments. In this paper, we report a theoretical effort to look into the various aspects of the magnetic properties of Fe16N2, including volume effect and distortion effect.
关键词:
Ab initio calculations
,
磁学性能
,
Fe16N2系统
