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

doi:10.1088/1674-1056/19/8/087101

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. MgC_0.0625S_0.9375, ^aMgC_0.1250S_0.8750 and MgC_0.1875S_0.8125 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 μ_B. 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.

Keywords: half-metallicity electric and magnetic properties supercell magnetic moments

Received: 11 October 2009
Revised: 04 December 2009
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	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.))

Fund: 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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Liu Jun(刘俊), Chen Li(陈立), Dong Jian(董健), Li Li(李丽), Dong Hui-Ning(董会宁), and Zheng Rui-Lun(郑瑞伦) First-principles research on influence of C dopants on magnetic and electric properties of rocksalt MgS 2010 Chin. Phys. B 19 087101

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

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