Structural, electronic, magnetic and half-metallic properties of cubic perovskites NaBeO_3 and KBeO_3 using PBE-GGA and TB-mBJ approach: A DFT perspective

摘要

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 3μ_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.