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

ABSTRACT

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.

KEYWORDS:

• Half-metallicity
• electronic structure
• DFT
• magnetism
• thermodynamic properties

Disclosure statement

No potential conflict of interest was reported by the author(s).