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5,6 Full Heusler alloys X 2YZ having 2:1:1 stoichiometry crystallizes in face centered cubic lattice, where X and Y are usually transitions metals and Z is a main group element. Apart from Heusler and full-Heusler alloys, half-metallic behavior has been found in perovskite structures, 2 dilute magnetic semiconductors, 3 some oxides, 4 and materials possessing a zinc blende structure. 1 HMF which exhibit metallic property in one spin channel, while the other spin band shows semiconducting characteristics has received a lot of attention in spintronics applications. One of the most important materials for spintronics is half-metallic ferromagnets HMF.

Rapid expansion of present material science has intensified the research interest in the field of spintronics. Our results show that Ir 2YSi (Y= V, Cr, and Mn) will be suitable for ferromagnetic and spintronics applications. This strong d-d hybridization between the transition atoms like Ir and V/Cr/Mn composing Heusler alloys is essential for the formation of gap at the E F between the valence and conduction bands. Spin polarization mainly arises from the interaction between 3 d electrons of V/Cr/Mn atom and 5 d electrons of Ir atom. HMF property in Ir 2YSi (Y = V, Cr, and Mn) alloys have been further confirmed from the integer total magnetic moment value of 3.0 µ B, 4.0 µ B and 5.0 µ B per formula unit respectively. Spin polarized band structure calculations reveal that in Ir 2YSi (Y= V to Co) alloys there is spin splitting of energy states around the Fermi level (E F) indicating ferromagnetism and moreover in Ir 2YSi (Y = V, Cr, and Mn) alloys majority electrons have metallic behavior while minority electrons have semiconducting nature exhibiting half metallic ferromagnetic (HMF) nature. From the total energy calculations, it has been observed that all these alloys are stable in L2 1 structure than X a structure and also it is found that the alloys Ir 2YSi (Y =V to Co) are ferromagnetically stable whereas the Ir 2YSi (Y = Sc, Ti, and Ni) alloys are non-magnetic in their stable L2 1 structure. First principles electronic structural calculation of full Heusler alloys Ir 2YSi (Y= Sc to Ni) in the L2 1 (Cu 2MnAl) and X a (Hg 2CuTi) structures have been studied using full-potential linearized augmented plane wave method (FP-LAPW) based on density functional theory (DFT).

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