New stable half-metallic ferromagnetic structure of KO

Abstract

ABSTRACTThe study of the structural, mechanical, magneto-electronic properties and Half-Metallic Ferromagnetic behavior of KO material in the CsCl structure, are reported using the Full Potential Linearized Augmented Plane Wave method with the Generalized Gradient Approximation of Perdew–Burke–Ernzerhof for the exchange–correlation term. The findings show that KO is energetically more stable in the ferromagnetic phase of the CsCl-structure than of zincblende and rocksalt structures. The calculated elastic constants reveal that KO is mechanically stable with ductile character. The computed pressure transition from the ambient structure Cmca to the CsCl-structure is 45.7 GPa. From the electronic properties, KO is half-metallic. The total magnetic moment, the gap in the spin-up channel and HM gap values are respectively equal to 1 μB, 6.09 and 1.05 eV. Finally, the HMF-character is maintained up to 167 GPa. These results show that KO in the CsCl structure might have potential spintronic applications in the future.