First Principles Investigation of Electronic, Structural, Magnetic and Thermodynamic Properties of KXO3 (X=Sr and Ba) Perovskite

Abstract

The structural, electronic, magnetic and thermodynamic properties of
two novel perovskite compounds KXO3 (X=Sr and Ba) have been
investigated from First Principles calculation. Results from the
electronic properties of the two compounds reveal that they are halfmetals. Their formation energy also show that these compounds can
be synthesized experimentally. Their magnetic property reveals that
the compounds are more stable in the ferromagnetic states with
magnetic moment of 3μB each for the two compounds. The two
perovskites are found to be thermodynamically stable and having
specific heat capacities of 123.18 J/Kmol (124.90 J/Kmol) for KSrO3
(KBaO3).