Journal
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
Volume 33, Issue -, Pages 110-118Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.mssp.2015.01.026
Keywords
Half-metallic ferromagnetism; Band structure; Density of states; Electronic structure; First-principle calculation
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Funding
- Higher Education Commission (HEC) of Pakistan
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The structural, electronic and magnetic properties of Cr-based MgSe in zinc blende phase have been investigated by employing the full-potential linear augmented plane waves plus local orbitals (FP-LAPW+lo) method within the spin-polarized density functional theory (DFT). According to our findings, Mg1-xCrxSe exhibits a half-metallic characteristic, where the ferromagnetic state is more favorable than the antiferromagnetic state. The band structure results of half-metallic Mg1-xCrxSe system for x=0.25, 0.50 and 0.75 show 100% spin-polarization at the Fermi level (E-F). The total magnetic moment is 4 mu(B) which is mainly due to the Cr-3d states at the Fermi level (E-F). Our results indicate the presence of small magnetic moments arising from the other non-magnetic atoms as well. We also calculated the spin dependent charge densities to understand the bonding nature of the system. (C) 2015 Elsevier Ltd. All rights reserved.
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