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2 Materials Science Poland

2 2016

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Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

Elahmar M. H., Rached H., Rached D., Benalia S., Khenata R., Biskri Z. E., Bin Omran S.

Materials Science Poland

2016

Vol. 34, No. 1

85--93

We investigated the structural stability as well as the mechanical, electronic and magnetic properties of the Full-Heusler alloy CoNiMnSi using the full-potential linearized augmented plane wave (FP-LAPW) method. Two generalized gradient approximations (GGA and GGA + U) were used to treat the exchange-correlation energy functional. The ground state properties of CoNiMnSi including the lattice parameter and bulk modulus were calculated. The elastic constants (C-ij) and their related elastic moduli as well as the thermodynamic properties for CoNiMnSi have been calculated for the first time. The existence of half-metallic ferromagnetism (HM-FM) in this material is apparent from its band structure. Our results classify CoNiMnSi as a new HM-FM material with high spin polarization suitable for spintronic applications.

Electronic structure and optical properties of (BeTe)(n)/(ZnSe)(m) superlattices

Caid M., Rached H., Rached D., Khenata R., Bin Omran S., Vashney D., Abidri B., Benkhettou N., Chahed A., Benhellal O.

Materials Science Poland

2016

Vol. 34, No. 1

115--125

The structural, electronic and optical properties of (BeTe)n/(ZnSe) m superlattices have been computationally evaluated for different conﬁgurations with m = n and m≠n using the full-potential linear mufﬁn-tin method. The exchange and correlation potentials are treated by the local density approximation (LDA). The ground state properties of (BeTe)n/(ZnSe) m binary compounds are determined and compared with the available data. It is found that the superlattice band gaps vary depending on the layers used. The optical constants, including the dielectric function ε(ω), the refractive index n(ω) and the refractivity R(ω), are calculated for radiation energies up to 35 eV.