The equilibrium structural parameters, electronic, magnetic and elastic properties of the inverse Zr₂RhGa and normal Co₂TiSn Full-Heusler compounds have been studied using density-functional theory (DFT) and full-potential linearized augmented plane-wave (FP-LAPW) method as implemented in the WIEN2k package. The Generalized Gradient Approximation (GGA) has been used for the exchange-correlation potential (V_xc) to compute the equilibrium structural parameters; lattice constant (a), bulk modulus (B) and bulk modulus pressure derivative (B′). In addition to the GGA approach, the modified Becke Johnson (mBJ) scheme has been used to calculate the band gap energies. The normal Heusler Co₂TiSn compound and the inverse Heusler Zr₂RhGa compound within GGA and mBJ approaches are found to have a half-metallic behavior, with an indirect energy gap in the spin down configuration. The calculated total magnetic moments for both compounds are to some extent compatible with the available experimental and theoretical results. Elastic constants and their related properties were obtained by using the IRelast package. These compounds are mechanically stable. The elastic constants satisfy the Born mechanical stability criteria. B/S ratio shows that the normal Co₂TiSn has a brittle nature, while the inverse Zr₂RhGa has a ductile nature; Poisson's ratio (ν) values show that both compounds have an ionic bond nature.

Title

Materials Chemistry and Physics

Publisher

Elsevier

Publisher Country

Taiwan

Publication Type

Prtinted only

Volume

240

Year

2020

Pages

122122