Theoretical study of the structural, electronic and magnetic properties of equiatomic quaternary CoTcCrZ (Z = Si, Ge, P) Heusler alloys

Abstract

In this study, full potential linearized augmented plane wave (FP-LAPW) method has been used to calculate structural, electronic and magnetic characteristics of CoTcCrZ (Z = Si, Ge, P) Equiatomic Quaternary Heusler alloys (EQHAs). Furthermore, Generalized Gradient Approximation (GGA) and Hubbard potential (GGA+U) are adopted in the parametrization of Perdew-Burke-Ernzerhof (PBE). Structural stability calculations confirmed that the Type II is the most stable structure of all considered alloys. Further investigations were carried out for the most stable Type (i.e. Type II). Comparison of electronic structure calculations performed by GGA and GGA+U methods concluded that considered alloys show half-metallic nature for GGA+U method. Magnetic moments for all these alloys are determined which are found in accordance to the Slater-Pauling rule. Half-metallicity has been verified in all these considered Heusler alloys (HAs) from the calculations of spin-polarization at the Fermi level (EF). Moreover, the Curie temperature (Tc) is estimated by employing mean field approximation (MFA).