Structural, electronic, magnetic and half-metallic properties of cubic perovskites NaBeO3and KBeO3using PBE-GGA and TB-mBJ approach: A DFT perspective

First-principle calculations of structural, electronic and magnetic properties of perovskite NaBeO(3)and KBeO(3)are investigated using Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method. The structural optimization reveals that the compounds NaBeO(3)and KBeO(3)are stable in ferromagnetic state. The calculated formation energies confirm stability in both the perovskites. Electronic and magnetic properties are studied under GGA-PBE scheme. Further, it is improvised using TB-mBJ potential in exchange-correlation terms and delivered good results. The integer-valued total magnetic moment of 3 mu(B)in all cases signifies the half metallicity in reported compounds. The ferromagnetism predicted in both compounds is primarily due to p-orbitals of oxygen. The observed energy gaps in spins are quite larger in TB-mBJ approach and confirm half metallic ferromagnetism in compounds and hence, the compounds could be suitable for spintronic applications.