Structural, electronic and magnetic properties of new full Heusler alloys Rh2CrZ (Z = Al, Ga, In): First-principles calculations

Abstract

First-principles calculations based on the density functional theory (DFT) within full-potential linearized augmented plane wave method (FP-LAPW) were carried out to investigate the structural, electronic and magnetic properties of Rh2CrZ (Z = Al, Ga, In) Heusler alloys. The electron exchange-correlation energyis described by the generalized gradient approximation (GGA-PBE), Tran and Blaha modified Becke-Johnson (TB-mBJ) potential and GGA + U (U is Hubbard correction). The present work reveals the stability of Rh2CrZ (Z = Al, Ga, In) Heusler in Cu2MnAl-type structure. The negative value of formation energy in Rh2CrZ (Z = Al, Ga, In) alloys indicates that these compounds can be synthesize experimentally. Rh2CrZ (Z = Al, Ga) are half metal ferromagnets and expected to be potential candidatefor application in spintronics. However, Rh2CrIn is nearly half metallic behavior.