摘要
The 2×2× 1 rocksalt C-doped MgS supercells are optimized and their magnetic and electric properties, including the half-metallicity, the conductivity and the supercell magnetic moments, are calculated or analysed by the first- principles researches based on the density functional theory. Results show that the concentration of C-dopants may cause important influence on the magnetic and the electric properties of rocksalt MgS. C dopants are inclined to have a scattering distribution. MGC0.0625S0.9375^, aMgC0.1250S0.8750 and MgC0.1875S0.8125 have evident half-metallicity. They have wide spin energy gaps, thus high Curie temperature possibly. Their supercell magnetic moments are near to integral numbers 2.0, 4.0 and 6.0μB. The main reason for spin polarization and half-metallicity of C-doped MgS is that there are sp hybridized orbitals in ligand compound ML6 caused by covalent interaction between C-ions and Mg-ions.
The 2×2× 1 rocksalt C-doped MgS supercells are optimized and their magnetic and electric properties, including the half-metallicity, the conductivity and the supercell magnetic moments, are calculated or analysed by the first- principles researches based on the density functional theory. Results show that the concentration of C-dopants may cause important influence on the magnetic and the electric properties of rocksalt MgS. C dopants are inclined to have a scattering distribution. MGC0.0625S0.9375^, aMgC0.1250S0.8750 and MgC0.1875S0.8125 have evident half-metallicity. They have wide spin energy gaps, thus high Curie temperature possibly. Their supercell magnetic moments are near to integral numbers 2.0, 4.0 and 6.0μB. The main reason for spin polarization and half-metallicity of C-doped MgS is that there are sp hybridized orbitals in ligand compound ML6 caused by covalent interaction between C-ions and Mg-ions.
基金
Project supported by the Chongqing Natural Science Foundation,China(Grant Nos.CSTC2007BB4391,CSTC2007BB2448 and CSTC2008BB4083)
the Chongqing Science and Technology Foundation,China(Grant Nos.KJ060515 and KJ080518)
the Doctoral Foundation of Chongqing University of Posts and Telecommunications(Grant No.A2008-63)
