Electronic structure and magnetic properties of the quaternary perovskites LnMn3V4O12 (Ln = La, Nd and Gd).

Structural, electronic and magnetic properties of the quaternary perovskites LnMn3V4O12 (Ln = La, Nd and Gd) are calculated using generalised gradient approximation along with Hubbard potential (GGA + U) within the frame work of density functional theory (DFT). It is observed that the calculated lattice constants are decreases as going from La→Gd due to the lanthanide's contraction and found consistent with the experiments. The electron charge densities show that the Ln—O bond is ionic whereas the bond between Mn/V—O is covalent. The metallic nature of these compounds is confirmed by the overall band structures. The magnetic susceptibility curves show that all these compounds are anti-ferromagnetic and the exchange interactions play vital role in the magnetic properties of these perovskites. Furthermore, the electrical resistivities calculated by BoltzTrap code also verify the metallic nature of all these compounds. This study also confirms that in these compounds Mn 3d-states electrons are responsible for the magnetic behaviour whereas V 3d-states electrons for the electronic behaviour. [ABSTRACT FROM AUTHOR]