Half-Metallic Stability of the Cubic Perovskite KMgO3

Abstract We investigate the structural, electronic, magnetic and elastic properties of KMgO3, by using first principle calculations, applying the full-potential linearized augmented plane waves (FP-LAPW) method based totally on functional density theory (DFT), using Generalized Gradient Approximation (GGA) and modified Beck Johnson TB-mBJ potential in exchange correlation term. After analyzing the obtained structural parameters, the results revealed that KMgO3 compound is most stable in its ferromagnetic configuration. The formation energy value showed that this compound can be experimentally synthesized. Furthermore, the calculated band structures, and density of states (DOSs) indicate the half-metallic behavior of KMgO3. We found also that the total magnetic moment is an integer value of 3μB which confirms the half-metallic character. The evaluation of Curie temperature of KMgO3 compound is determined within the mean field approximation (MFA), and equals 560.4 K. The magnetic moment mainly originates from the spin-polarization of p electrons of O atoms.