中国物理B ›› 2010, Vol. 19 ›› Issue (8): 87101-087101.doi: 10.1088/1674-1056/19/8/087101
郑瑞伦1, 刘俊2, 陈立2, 董健2, 李丽2, 董会宁2
Liu Jun(刘俊)a)†, Chen Li(陈立)a), Dong Jian(董健)a), Li Li(李丽)a), Dong Hui-Ning(董会宁)a), and Zheng Rui-Lun(郑瑞伦)b)
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 6.0 μB. 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.
中图分类号: (Density functional theory, local density approximation, gradient and other corrections)