Prediction of structural, electronic and magnetic properties of full Heusler alloys Ir₂YSi (Y = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) via first-principles calculation

First principles electronic structural calculation of full Heusler alloys Ir2YSi (Y= Sc to Ni) in the L21 (Cu2MnAl) and Xa (Hg2CuTi) structures have been studied using full-potential linearized augmented plane wave method (FP-LAPW) based on density functional theory (DFT). From total energy calculations, it has observed that all these are stable structure than also is found (Y =V Co) ferromagnetically whereas = Sc, Ti, non-magnetic their structure. Spin polarized band calculations reveal V there spin splitting states around Fermi level (EF) indicating ferromagnetism moreover V, Cr, Mn) majority electrons metallic behavior while minority semiconducting nature exhibiting half ferromagnetic (HMF) nature. HMF property further confirmed from integer magnetic moment value 3.0 µB, 4.0 µB 5.0 per formula unit respectively. polarization mainly arises interaction between 3d V/Cr/Mn atom 5d Ir atom. This strong d-d hybridization transition atoms like composing essential for formation gap at EF valence conduction bands. Our results show will be suitable spintronics applications.