Investigation of the New Half Metallic Ferromagnetic Quaternary Heusler Compounds LiX′NO (X′=Ba, Ca and Sr)

Abstract

In this paper, we present an ab initio study, based on the density functional theory (DFT) approach and GGA-PBE approximation, of the structural, electronic and magnetic properties of new quaternary Heusler compounds LiX[Formula: see text]NO ([Formula: see text], Ca and Sr). We searched the structural stability of these quaternary Heusler among three different atomic arrangements (type-1, type-2 and type-3) by calculating of the cohesive energy, elastic constant and phonon dispersion. We found that the type-2 structure is the most stable structure in the ferromagnetic phase. The results of the magnetic and electronic properties show that the LiX[Formula: see text]NO quaternary compound exhibits a half-metallic character with 100% spin polarization at the Fermi level and obey the Slater Pauling rule. It is also divulged that half-metallicity comes mainly from N and O atoms. These theoretical results make these new quaternary alloys as very promising materials for spintronic device.