In this paper, the full-potential, linearized augmented plane wave (FP-LAPW) method
was employed in investigating full-Heusler Co2CrA1’s structural, elastic, magnetic and electronic
properties. The FP-LAPW method was employed in computing the structural parameters (bulk
modulus, lattice parameters, c/a and first pressure derivatives). The optimized structural parameters
were determined by generalized gradient approximation (GGA) for the exchange-correlation
potential, Vxc. Estimating the energy gaps for these compounds was accomplished through modified
Becke–Johnson potential (mBJ). It was found that the conventional Heusler compound Co2CrA1
with mBJ and GGA approaches had a half-metallic character, and its spin-down configuration had
an energy gap. It was also found that the conventional and inverse Heusler Cr2MnSb and tetragonal
(139) (Co2CrA1, Cr2MnSb) compounds with a half-metallic character had direct energy gaps in the
spin-down configuration. To a certain degree, the total magnetic moments for the two compounds
were compatible with the theoretical and experimental results already attained. Mechanically, we
found that the conventional and inverse full-Heusler compound Co2CrAl was stable, but the inverse
Cr2MnSb was unstable in the ferromagnetic state. The conventional Heusler compound Cr2MnSb
was mechanically stable in the ferromagnetic state.

Conference Title

III.INTERNATIONAL SIIRT CONFERENCE ON SCIENTIFIC RESEARCH

Conference Country

Turkey

Conference Date

Nov. 18, 2022 - Nov. 19, 2022

Conference Sponsor

An-Najah N. University