Abstract
We investigate the structural, elastic, electronic and magnetic properties of KMgO3. First-principal calculations, based on the formalism of the density functional theory (DFT) and the method of full potential augmented and linearized plane waves (FP-LAPW) implemented in the Wien2k code. The exchange and correlation effects were treated by the following two approximations: generalized gradient approximation (GGA) and Tran-Blaha modified beck Johnson (TB-mBJ) potentials. After analyzing the obtained structural parameters, the results revealed that KMgO3compound 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 3μBwhich confirms the half-metallic character. The magnetic moment specially issues from the spin-polarization of p electrons of O atoms.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
