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

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 μ B per formula u...

Full description

Saved in:
Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2008-07, Vol.403 (13), p.2473-2476
Main Authors: Li, Jia, Li, Yangxian, Dai, Xuefang, Liu, Heyan, Yu, Xiao
Format: Article
Language:English
Subjects:
Band structure
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron density of states and band structure of crystalline solids
Electron states
Exact sciences and technology
First principle
Half-metallic ferromagnetism
Other inorganic compounds
Physics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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 μ 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 1.0 μ 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).
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2008.01.007