First-Principles study of quaternary Heusler compounds CoX’FeSi (X’ = 4d transition elements) for spintronics applications

Using Density Functional Theory (DFT) calculation, we have studied structural, electronic and magnetic properties of Quaternary Heusler alloys (QHA) CoX’FeSi where X’ is a transition metal with 4d electrons. On the basis of structural properties, electronic structure (DOS) and magnetic moments we investigate these materials in detail to search new materials for spintronics applications and to have a better understanding of the reasons which make these compounds suitable for such potential applications. From our study, CoZrFeSi is found to be half-metal with 100% spin polarization while CoNbFeSi seems to be a nearly half-metal. It is also divulged that half-metallicity in these compounds intricately allied with arrangements of magnetic atoms in the Heusler lattice.