Abstract
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.
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