Ab initio investigation of half-metal state in zinc-blende MnSn and MnC

作者：Li Jia; Li Yangxian^*; Dai Xuefang; Liu Heyan; Yu Xiao

来源：Physica B: Condensed Matter , 2008, 403(13-16): 2473-2476.

DOI：10.1016/j.physb.2008.01.007

• half-metallic ferromagnetism
• band structure
• first principle

The electronic structure and ferromagnetism. of zinc-blende (ZB) structured MnSn and MnC are investigated by the first-principles calculations within the plane-wave pseudopotential method (PWPP). We predict ZB MnSn to be a true half-metallic ferromagnet with a magnetic moment of 3-0 mu(B) per formula unit (f.u.) at the equilibrium lattice constant. We also find ZB MnC exhibits half-metallic ferromagnetism by a 5% compression with respect to the equilibrium lattice constant with a moment of 10 mu(B) per f.u.. The origin and nature of gap for the two compounds are analyzed according to the calculated band structures and densities of state (DOS).

• 出版日期2008-7-1
• 单位河北工业大学