NDLI: Theoretical Investigation of Structural, Electronic, and Magnetic Properties of V-Doped MgSe and MgTe Semiconductors

Content Provider	Springer Nature Link
Author	Sajjad, M. Zhang, H. X. or, N. A. Alay e Abbas, S. M. Younas, M. Abid, M. Shaukat, A.
Copyright Year	2014
Abstract	In this study, we have explored the structural, electronic, and magnetic properties of V-doped zincblende MgSe and MgTe compounds using density functional calculations. The Wu-Cohen generalized gradient approximation is used for optimizing the structural properties, while the modified Becke and Johnson local (spin) density approximation functional has been employed to compute the electronic and magnetic properties. The spin dependent band structures, electronic density of state, and magnetic moments calculated for V-doped MgSe and MgTe semiconductors exhibit occurrence of 100 % spin polarization at the Fermi level which confirms stable half-metallic ferromagnetism in these materials. The spin-down gaps and the half-metallic gaps are analyzed in terms of V-3d and Se-4p (Te-5 p) hybridization, where it is observed that the V-3dstates play a key role in generating spin polarization and the magnetic moment in these compounds. The exchange constants N $_{0}$ αand N $_{0}$ β have been calculated to demonstrate the effects resulting from exchange splitting process. Furthermore, spin-polarized charge density calculation is presented for elucidating the bonding nature, while pressure dependence of total magnetic moment for three concentrations of V-doped MgSe and MgTe are also discussed.
Starting Page	2327
Ending Page	2336
Page Count	10
File Format	PDF
ISSN	15571939
Journal	Journal of Superconductivity and Novel Magnetism
Volume Number	27
Issue Number	10
e-ISSN	15571947
Language	English
Publisher	Springer US
Publisher Date	2014-06-13
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Ab initio calculations Ferromagnetic materials Electronic properties Doped semiconductors Strongly Correlated Systems, Superconductivity Magnetism, Magnetic Materials Condensed Matter Physics Characterization and Evaluation of Materials
Content Type	Text
Resource Type	Article
Subject	Electronic, Optical and Magnetic Materials Condensed Matter Physics

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