Predicting the magnetism, structural, thermodynamic and electronic properties of new co-based Heuslers: first principle perspective

In this present report, we have extensively forecasted thermodynamic, magneto-electronic and structural properties of new Co-based full-Heuslers with the help of density functional theory. The stable ground state and cohesive energy approve the stability in Fm-3 m ferromagnetic phase possessing a direct forbidden bandgap within mBJ functional. Band profile and density of states define half-metallic character conveying typical polarity of spin in Co2RuAl and Co2RhAl Heuslers. The projected electronic structure results reveal that these materials possess p-type direct half-metallic gap with E-g = 0.80 eV for Co2RuAl and 0.61 eV for Co2RhAl. Also, complete and precise description of thermophysical behaviour of the vital quantities like thermal expansion, Gruneisen parameter and specific heat was examined using quasi-harmonic Debye approximation. The typical ground state properties of such materials may renovate spin electronic applicability and hold the possibility of their synthesis experimentally for future technological applications.