Ab-initio method to investigate perovskites BiXO3(X = Be, Ca, Mg, Na, K, Li) for spintronics applications

In this paper, we study the structural, electronic, magnetic and thermodynamic properties of perovskites BiXO3(X = Be, Ca, Mg, Na, K, Li). We have implemented full potential linearized augumented plane wave method based on density functional theory (DFT). We employed both GGA and TB-mBJ XC potentials and the results are compared. We find that all the perovskites BiXO3(X = Be, Ca, Mg, Na, K, Li) are stable in ferromagnetic phase and half-metallic in nature, so that it can be used in spintronic applications. The thermodynamic property was also investigated which is based on quasi-harmonic approximation.& nbsp;

Automated summary

This study investigates the structural, electronic, magnetic, and thermodynamic properties of BiXO3 (X = Be, Ca, Mg, Na, K, Li) perovskite materials. The research findings suggest that these materials are stable in the ferromagnetic phase and exhibit half-metallic properties, making them suitable for spintronic applications.