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- Title
Theoretical Investigation of Half-metallic Ferromagnetism in MgTiY (Y = S, Se, Te) Alloys by Using DFT-mBJ Studies.
- Authors
Mahmood, Q.; Alay-e-Abbas, S.; Yaseen, M.; Mahmood, Asif; Rashid, M.; Noor, N.
- Abstract
The full-potential linear-augmented-plane-waves plus local-orbitals (FP-LAPW + lo) method has been employed to explore the mechanical and half-metallic ferromagnetic properties of Ti-doped ordered zinc-blende MgS, MgSe, and MgTe semiconductors. Ductile and partial ionic natures of subjected compounds are investigated in terms of Poisson's and Pough ratios, while the anisotropy value is evaluated to affirm the preferred orientation properties of these materials. Two different formalism of exchange and correlation (XC) effects have been applied in the form of generalized gradient approximation (GGA) and orbital independent modified Becke-Johnson potential combined with local density approximation (mBJLDA). Enthalpy of formation and energetic comparison has been used to establish the stability of ferromagnetic (FM). Premeditated electronic properties divulge that the Ti-doping induces ferromagnetism in MgS, MgSe, and MgTe which appear to show half-metallic (HM) gap at Fermi level ( E). In addition, the calculated electronic properties are analyzed in terms of the s− d and p− d exchange constants ( N α and N β) that are found to be comparable with typical magneto optical experiment.
- Subjects
FERROMAGNETISM; ELECTRONIC structure; MAGNETIC properties; SEMICONDUCTOR research; POISSON'S ratio
- Publication
Journal of Superconductivity & Novel Magnetism, 2016, Vol 29, Issue 5, p1387
- ISSN
1557-1939
- Publication type
Article
- DOI
10.1007/s10948-016-3434-1