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 fullpotential
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 (Vxc) to
compute the equilibrium structural parameters; lattice constant (a), bulk modulus (B) and bulk modulus pressure
derivative (B0 ). 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

Switzerland

Indexing

Thomson Reuters

Impact Factor

2.781

Publication Type

Online only

Volume

240

Year

2020

Pages

11