First-principles research on influence of C dopants on magnetic and electric properties of rocksalt MgS

• Published in: Chinese physics B Vol. 19; no. 8; pp. 510 - 516
• Main Author: 刘俊 陈立 董健 李丽 董会宁 郑瑞伦
• Format: Journal Article
• Language: English
• Published: IOP Publishing 01.08.2010
• Subjects: Covalence; Curie temperature; C掺杂; Density functional theory; Dopants; Energy gap; Ligands; Magnetic moment; Mathematical analysis; 密度泛函理论; 岩盐; 电性能; 磁性; 第一原理; 超级单体; 金属性
• ISSN: 1674-1056; 2058-3834
• DOI: 10.1088/1674-1056/19/8/087101

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.