Structural, elastic, thermodynamic, electronic and magnetic characteristics of FeNbScZ (Z = al, Ga, Ge, Si) heusler alloys: A DFT study

Abstract

Physical characteristics of Fe based quaternary Heusler alloys (QHAs) FeNbScZ (Z = Al, Ga, Ge, Si) are explored using full potential linearized augmented plane wave (FP-LAPW) method with Generalized Gradient Approximation (GGA) approach. Geometry optimization is determined by using three different Wyckoff positions and type III found to be the most stable for all alloys. Magnetic phase optimization showed that ferro-magnetic (FM) phase is the most stable for all combinations of reported alloys. The mechanical stability is confirmed via elastic parameters which inferred that all alloys possess ductile nature. Debye temperature and melting temperature (Tmelt) are also determined. The electronic band structures and density of states graphs clearly showed that these alloys possess the half metallic character. Calculated total magnetic moment (Mtot) values followed the Slater Pauling rule (SPR). Further bonding and anti-bonding states are also discussed. © 2022 Elsevier B.V.