Abstract
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 the total energy calculations, it has been observed that all these alloys are stable in L21 structure than Xa structure and also it is found that the alloys Ir2YSi (Y =V to Co) are ferromagnetically stable whereas the Ir2YSi (Y = Sc, Ti, and Ni) alloys are non-magnetic in their stable L21 structure. Spin polarized band structure calculations reveal that in Ir2YSi (Y= V to Co) alloys there is spin splitting of energy states around the Fermi level (EF) indicating ferromagnetism and moreover in Ir2YSi (Y = V, Cr, and Mn) alloys majority electrons have metallic behavior while minority electrons have semiconducting nature exhibiting half metallic ferromagnetic (HMF) nature. HMF property in Ir2YSi (Y = V, Cr, and Mn) alloys have been further confirmed from the integer total magnetic moment value of 3.0 µB, 4.0 µB and 5.0 µB per formula unit respectively. Spin polarization mainly arises from the interaction between 3d electrons of V/Cr/Mn atom and 5d electrons of Ir atom. 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 EF between the valence and conduction bands. Our results show that Ir2YSi (Y= V, Cr, and Mn) will be suitable for ferromagnetic and spintronics applications.
Highlights
Rapid expansion of present material science has intensified the research interest in the field of spintronics
half metallic ferromagnetic (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
The equilibrium lattice constants along with bulk modulus and its pressure derivative and ΔE (ΔE = ENM – EFM) total energy difference between nonmagnetic and ferromagnetic phases in L21 structure are given in Table I, The positive value of ΔE indicates that the ferromagnetic state is more favorable than the non-magnetic state in Ir2YSi (Y = V, Cr, Mn, Fe, and Co) alloys, whereas for Ir2ScSi, Ir2TiSi and Ir2NiSi alloys, ΔE value is zero indicating these compounds are non-magnetic
Summary
Rapid expansion of present material science has intensified the research interest in the field of spintronics. Apart from Heusler and full-Heusler alloys, half-metallic behavior has been found in perovskite structures, dilute magnetic semiconductors, some oxides, and materials possessing a zinc blende structure.. Present Heusler alloys have attracted immense interest in the field of spintronics due to their high curie temperature and the structural similarity to traditional semiconductors with zinc blende structure. The theoretical and experimental studies on Co2, Mn2 and Fe2 based full-Heusler compounds show that they exhibit half-metallic property.. Gille ßenin in his dissertation studied the lattice constant and magnetic moment of Ir2MnAl Heusler alloy using density functional theory. In another theoretical study, the electronic and magnetic properties of many Heusler compounds including Ir2MnAl using ab initio calculations were investigated by Kandpal et al.. The electronic and magnetic properties of many Heusler compounds including Ir2MnAl using ab initio calculations were investigated by Kandpal et al. In the present work, the structural, electronic and magnetic properties of Ir2YSi (Y= Sc to Ni) alloys in full-Heusler structure have been studied using WIEN2k code.
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