中国物理B ›› 2010, Vol. 19 ›› Issue (8): 87101-087101.doi: 10.1088/1674-1056/19/8/087101

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

郑瑞伦1, 刘俊2, 陈立2, 董健2, 李丽2, 董会宁2   

  1. (1)College of Physics, Southwest University, Chongqing 400715, China; (2)Institute of Applied Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China
  • 收稿日期:2009-10-11 修回日期:2009-12-04 出版日期:2010-08-15 发布日期:2010-08-15
  • 基金资助:
    Project supported by the Chongqing Natural Science Foundation, China (Grant Nos. CSTC2007BB4391, CSTC2007BB2448 and CSTC2008BB4083), and the Chongqing Science and Technology Foundation, China (Grant Nos. kj060515 and kj080518), and the Doctoral Foundation of Chongqing University of Posts and Telecommunications (Grant No. A2008-63).

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

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)   

  1. a Institute of Applied Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China; b College of Physics, Southwest University, Chongqing 400715, China
  • Received:2009-10-11 Revised:2009-12-04 Online:2010-08-15 Published:2010-08-15
  • Supported by:
    Project supported by the Chongqing Natural Science Foundation, China (Grant Nos. CSTC2007BB4391, CSTC2007BB2448 and CSTC2008BB4083), and the Chongqing Science and Technology Foundation, China (Grant Nos. kj060515 and kj080518), and the Doctoral Foundation of Chongqing University of Posts and Telecommunications (Grant No. A2008-63).

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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.

Abstract: 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.

Key words: half-metallicity, electric and magnetic properties, supercell magnetic moments

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
61.72.S- (Impurities in crystals) 71.20.Nr (Semiconductor compounds) 72.80.Jc (Other crystalline inorganic semiconductors) 75.30.Cr (Saturation moments and magnetic susceptibilities) 75.30.Kz (Magnetic phase boundaries (including classical and quantum magnetic transitions, metamagnetism, etc.))