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
李焕勇
,
介万奇
,
熊鹏
,
付红志
稀有金属材料与工程
在NiE(E=S,Se)纳米粒子辅助下,采用CVD方法,在NiE(E=S,Se)-Zn系统中成功生长出立方闪锌矿结构一维ZnE(E=S,Se)纳米线.生长的ZnSe和ZnS纳米线长度达几十微米,具有接近理想化学计量比的成分和较高的结晶质量.研究表明,ZnE纳米线生长过程中,ZnNi合金充作实际的催化剂,生长遵循氧化还原反应助VLS机理.基于此机理,通过调控NiE纳米粒子的尺寸可以有效控制ZnE纳米线的直径.
关键词:
Ⅱ-Ⅵ族化合物
,
纳米线
,
ZnS
,
ZnSe
,
VLS生长机制
