Abstract
AMn(3)V(4)O(12) (A = Ca, Ce and Sm) quaternary perovskites are studied in the domain of density functional theory using various potentials. Generalized gradient approximation along with Hubbard U and hybrid density func-tional schemes are found effective tools for the treatment of these compounds. Changing of A-site cation, affects the physical properties due to the valence distributions Ca(+)2Mn(3)(+2)V O-+4(4)12, Ce+3Mn3+2V4+3.75O12 and Sm+3Mn3+2V4+3.75O12 respectively. Cohesive energy and enthalpy show that these compounds are thermody-namically stable. Electronic and electrical properties reveal the semi-metallic nature of these compounds. It is observed that in these compounds A'-site (Mn) 3d electrons are localized and responsible for the magnetic properties whereas B-site (V) 3d electrons are delocalized, contributed in the electronic behavior. The elastic properties also confirm the stability and demonstrate that these compounds are ductile in nature. DFT as well as post-DFT treatments verify the anti-ferromagnetic nature of these compounds with the dominant Mn+2-O-2-Mn+2 super exchange interactions.