Structural, electronic, magnetic and elastic properties in the Full-Heusler Compounds: Co2CrAl, Cr2MnSb using FP-LAPW Method
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Date
2021-04-28
Authors
Yahya, Sara Jamal Mohammad
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Publisher
جامعة النجاح الوطنية
Abstract
Structural, electronic, magnetic and elastic properties of the Full-Heusler Compounds Co2CrAl, Cr2MnSb have been investigated using full potential linearized augmented plane wave (FP-LAPW) method. The FP-LAPW method is a procedure for solving the Kohn-Sham equations for the total energy of a many-electron system by calculating the structural parameters (lattice parameters, c/a, total energy bulk modulus, and first pressure derivatives of bulk modulus). The Generalized Gradient Approximation (GGA) has been used for the exchange-correlation potential (V_(xc )) to find the structural parameters. The energy band gaps for these compounds have been investigated by the modified Becki-Johnson potential (mBJ). The normal Heusler Co2CrAl compound within GGA and mBJ approaches are found to have a half-metallic behavior, with indirect energy gap in the spin down configuration, while the normal, inverse Heusler Cr2MnSb and tetragonal (139) (Co2CrAl, Cr2MnSb) compounds are found to have a half-metallic behavior, with direct energy gap. The total magnetic moments for these compounds are to some extent compatible with experimental and theoretical results. Therefore, the normal and inverse Full-Heusler compound Co2CrAl is mechanically stable. But, the inverse 〖Cr〗_2 MnSb is mechanically instable in ferromagnetic state. On the other hand the normal 〖Cr〗_2 MnSb is mechanically stable in ferromagnetic state.