摘要
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.
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.
基金
This work was supported by the National Natural Science Foundation of China under Grant Nos.50232030 and 50325209
the Funds for Ph.D degree holders to Startup research works.
